diff --git a/README.md b/README.md index e69de29..8b13789 100644 --- a/README.md +++ b/README.md @@ -0,0 +1 @@ + diff --git a/biomolecules/ani2x/write_ani2x_xyzs.py b/biomolecules/ani2x/write_ani2x_xyzs.py new file mode 100644 index 0000000..210fd9a --- /dev/null +++ b/biomolecules/ani2x/write_ani2x_xyzs.py @@ -0,0 +1,56 @@ +import argparse +import multiprocessing as mp +import os +import tarfile +from urllib.request import urlretrieve + +import ase.io +import h5py +from ase import Atoms +from tqdm import tqdm + + +def write_xyz(args): + atomic_numbers, positions, output_path = args + atoms = Atoms(atomic_numbers, positions=positions) + ase.io.write(output_path, atoms, "xyz") + + +def main(args): + tar_name = "ANI-2x-wB97X-631Gd.tar.gz" + hf_name = "final_h5/ANI-2x-wB97X-631Gd.h5" + if not os.path.exists(hf_name): + if not os.path.exists(tar_name): + urlretrieve( + "https://zenodo.org/records/10108942/files/ANI-2x-wB97X-631Gd.tar.gz", + "ANI-2x-wB97X-631Gd.tar.gz", + ) + with tarfile.open(tar_name, "r:gz") as tar: + tar.extractall() + with h5py.File(hf_name) as h5: + for num_atoms, properties in h5.items(): + coordinates = properties["coordinates"] + species = properties["species"] + + mp_args = [] + for nid, (atomic_numbers, positions) in tqdm( + enumerate(zip(species, coordinates)) + ): + output_path = os.path.join( + args.output_path, f"ani2x_{num_atoms}_{nid}_0_1.xyz" + ) + mp_args.append((atomic_numbers, positions, output_path)) + + pool = mp.Pool(60) + list(tqdm(pool.imap(write_xyz, mp_args), total=len(mp_args))) + + +def parse_args(): + parser = argparse.ArgumentParser() + parser.add_argument("--output_path", default=".") + return parser.parse_args() + + +if __name__ == "__main__": + args = parse_args() + main(args) diff --git a/biomolecules/geom/sample_geom_drugs.py b/biomolecules/geom/sample_geom_drugs.py new file mode 100644 index 0000000..37e651b --- /dev/null +++ b/biomolecules/geom/sample_geom_drugs.py @@ -0,0 +1,94 @@ +import os +import json +import pickle +import random +import argparse +import tqdm + + +def write_pickle(data, path): + with open(path, "wb") as f: + pickle.dump(data, f, pickle.HIGHEST_PROTOCOL) + + +def parse_args(): + parser = argparse.ArgumentParser() + parser.add_argument( + "--base_path", + type=str, + required=True, + help="Path to where you untarred the rdkit folder i.e. path/to/rdkit_folder", + ) + parser.add_argument( + "--out_path", type=str, required=True, help="Path to the output directory" + ) + + return parser.parse_args() + + +def main(): + + args = parse_args() + + # rdkit folder downloaded 2024-03-01 + base_path = args.base_path + out_path = args.out_path + drugs_file = os.path.join(base_path, "summary_drugs.json") + + with open(drugs_file, "r") as f: + drugs_summ = json.load(f) + + # set random seed + random.seed(42) + + train_id_list = [] + val_id_list = [] + id_mol_dict = {} + missing_drugs = [] + + for drug in tqdm.tqdm(drugs_summ.keys()): + # not all drugs have necessary keys + try: + charge = drugs_summ[drug]["charge"] + pickle_path = drugs_summ[drug]["pickle_path"] + except KeyError: + missing_drugs.append(drug) + continue + pp = os.path.join(base_path, pickle_path) + with open(pp, "rb") as f: + mol_dict = pickle.load(f) + rand = random.random() + # generate train ids with 85% probability - ~5% charged + # sampling happens at the molecule level + if charge == 0 and rand > 0.15: + for i, c in enumerate(mol_dict["conformers"]): + train_id_list.append(c["geom_id"]) + id_mol_dict[c["geom_id"]] = { + "pickle_path": drugs_summ[drug]["pickle_path"], + "conf_idx": i, + "charge": charge, + "molecule": drug, + } + # if charge != 0 or rand =< 0.15: + else: + for i, c in enumerate(mol_dict["conformers"]): + val_id_list.append(c["geom_id"]) + id_mol_dict[c["geom_id"]] = { + "pickle_path": drugs_summ[drug]["pickle_path"], + "conf_idx": i, + "charge": charge, + "molecule": drug, + } + # shuffle train list + for i in range(3): + random.shuffle(train_id_list) + + # write out train/val ids, id_mol_dict, and missing drugs + write_pickle(train_id_list, os.path.join(out_path, "train_ids.pkl")) + write_pickle(val_id_list, os.path.join(out_path, "val_ids.pkl")) + write_pickle(id_mol_dict, os.path.join(out_path, "id_mol_dict.pkl")) + write_pickle(missing_drugs, os.path.join(out_path, "missing_drugs.pkl")) + + +if __name__ == "__main__": + main() diff --git a/biomolecules/geom/write_geom_drugs_structures.py b/biomolecules/geom/write_geom_drugs_structures.py new file mode 100644 index 0000000..79866b3 --- /dev/null +++ b/biomolecules/geom/write_geom_drugs_structures.py @@ -0,0 +1,89 @@ +import os +import pickle +import argparse +import tqdm + +from rdkit.Chem.rdmolfiles import MolToXYZFile + + +def parse_args(): + parser = argparse.ArgumentParser() + parser.add_argument( + "--base_path", + type=str, + required=True, + help="Path to where you untarred the rdkit folder id.e. path/to/rdkit_folder", + ) + parser.add_argument( + "--parent_path", + type=str, + required=True, + help="Path to the parent directory where structures will be written", + ) + parser.add_argument( + "--geom_ids_path", + type=str, + required=True, + help="Path to geom ids pkl to write structures for", + ) + parser.add_argument( + "--idmol_path", + type=str, + required=True, + help="Path to id_mol_dict.pkl", + ) + parser.add_argument( + "--start_idx", + type=int, + required=True, + help="Index in split ids to start writting files", + ) + parser.add_argument( + "--stop_idx", + type=int, + required=True, + help="Index in split ids to stop writting files", + ) + + return parser.parse_args() + + +def main(): + + args = parse_args() + + # rdkit folder downloaded 2024-03-01 + base_path = args.base_path + parent_path = args.parent_path + geom_ids_path = args.geom_ids_path + idmol_path = args.idmol_path + start_idx = args.start_idx + stop_idx = args.stop_idx + + # read split ids + with open(geom_ids_path, "rb") as f: + geom_ids = pickle.load(f) + + with open(idmol_path, "rb") as f: + idmol = pickle.load(f) + + outdir = os.path.join(parent_path, f"{start_idx}_{stop_idx}_geom_structures") + assert not os.path.exists(outdir), f"Directory {outdir} already exists" + os.makedirs(outdir) + + for id in tqdm.tqdm(geom_ids[start_idx:stop_idx]): + pp = os.path.join(base_path, idmol[id]["pickle_path"]) + with open(pp, "rb") as f: + mol_dict = pickle.load(f) + # get charge, multiplicity, and conformer index + charge = idmol[id]["charge"] + # defaults to 1 if not explicitly set + multiplicity = idmol[id].get("multiplicity", 1) + conf_idx = idmol[id]["conf_idx"] + f_name = os.path.join(outdir, f"{id}_{charge}_{multiplicity}.xyz") + # write xyz file + MolToXYZFile(mol_dict["conformers"][conf_idx]["rd_mol"], f_name) + + +if __name__ == "__main__": + main() diff --git a/biomolecules/solvated_fragments/solvated_fragments.py b/biomolecules/solvated_fragments/solvated_fragments.py new file mode 100644 index 0000000..0af93ff --- /dev/null +++ b/biomolecules/solvated_fragments/solvated_fragments.py @@ -0,0 +1,64 @@ +import argparse +import multiprocessing as mp +import os +import random +from urllib.request import urlretrieve + +import numpy as np +from pymatgen.core.sites import Site +from pymatgen.core.structure import Molecule +from tqdm import tqdm + + +def sample(idx): + natoms = len_list[idx] + charge = int(charge_list[idx]) + multiplicity = 1 + site_list = [] + for jj in range(natoms): + site_list.append(Site(elem_list[idx][jj], coords_list[idx][jj])) + tmp_mol = Molecule.from_sites(site_list) + rand = random.random() + if rand < 0.1: + charge -= 1 + multiplicity = 2 + elif rand < 0.2: + charge += 1 + multiplicity = 2 + tmp_mol.to( + os.path.join(args.output_path, f"spf_{idx}_{charge}_{multiplicity}.xyz"), + "xyz", + ) + + +def main(args): + random.seed(823) + db_name = args.db_path + if not os.path.exists(db_name): + urlretrieve( + "https://zenodo.org/records/2605372/files/solvated_protein_fragments.npz", + db_name, + ) + data = np.load(db_name) + + global len_list, charge_list, coords_list, elem_list + len_list = data["N"] + charge_list = data["Q"] + coords_list = data["R"] + elem_list = data["Z"] + + indices = range(len(len_list)) + pool = mp.Pool(60) + list(tqdm(pool.imap(sample, indices))) + + +def parse_args(): + parser = argparse.ArgumentParser() + parser.add_argument("--db_path", default=".") + parser.add_argument("--output_path", default=".") + return parser.parse_args() + + +if __name__ == "__main__": + args = parse_args() + main(args) diff --git a/electrolytes/.gitattributes b/electrolytes/.gitattributes new file mode 100644 index 0000000..74f261b --- /dev/null +++ b/electrolytes/.gitattributes @@ -0,0 +1 @@ +electrolytes.tar.gz filter=lfs diff=lfs merge=lfs -text diff --git a/electrolytes/.gitignore b/electrolytes/.gitignore new file mode 100644 index 0000000..73aef98 --- /dev/null +++ b/electrolytes/.gitignore @@ -0,0 +1,7 @@ +[0-99999999]*/ + +*tar* +*xml +solvent.* +system.data +system.in.* diff --git a/electrolytes/LICENSE.md b/electrolytes/LICENSE.md new file mode 100644 index 0000000..c5abfcf --- /dev/null +++ b/electrolytes/LICENSE.md @@ -0,0 +1,9 @@ +MIT License + +Copyright (c) Meta Platforms, Inc. and its affiliates. + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. diff --git a/electrolytes/README.md b/electrolytes/README.md index e69de29..8feb4e9 100644 --- a/electrolytes/README.md +++ b/electrolytes/README.md @@ -0,0 +1,109 @@ +# Electrolytes MD Workflow + +This README provides a rough guide on how to prepare and run bulk electrolyte simulations. The workflow requires the following to be installed: +1. NumPy +2. Packmol: [https://m3g.github.io/packmol/](https://m3g.github.io/packmol/) +3. Moltemplate: [https://www.moltemplate.org/](https://www.moltemplate.org/) +4. OpenMM: [https://openmm.org/](https://openmm.org/) +5. MDAnalysis: [https://www.mdanalysis.org/](https://www.mdanalysis.org/) +6. RDKit: [https://www.rdkit.org/](https://www.rdkit.org/) +7. PDBFixer: [https://github.com/openmm/pdbfixer](https://github.com/openmm/pdbfixer) +8. (Optional) LAMMPS: [https://www.lammps.org/#gsc.tab=0](https://www.lammps.org/#gsc.tab=0) + +## List of files and directories +Only the important ones +- README.md: this file +- `prepsim_omm.sh`: a Bash script that will prepare the initial system configurations in the elytes.csv files for OpenMM simulations +- `prepsim_desmond.sh`: a Bash script that will prepare the initial system configurations in the elytes.csv files for Desmond simulations +- `runsimulations.sh`: a Bash script that will run the simulations one by one. +- ff: a directory of force field files of all electroyte components. +- elytes.csv: a CSV file listing all possible electrolyte systems we can simulate. +- litelytes.csv: a CSV file listing electrolyte systems curated from literature. +- `data2lammps.py`: a Python module to generate LAMMPS DATA and run files. +- `lammps2omm.py`: a Python module to convert LAMMPS DATA and run files to OpenMM XML and PDB files. +- `generatesolvent_omm.py`: a Python script to generate solvent configuration and force field files (in OpenMM). +- `generatesystem_omm.py`: a Python script to generate system configuration (salt+solvent) and force field files (in OpenMM). +- `generatesolvent_desmond.py`: a Python script to generate solvent configuration and force field files (in Desmond). +- `generatesystem_desmond.py`: a Python script to generate system configuration (salt+solvent) and force field files (in Desmond). +- `randommixing.py`: a Python script to generate completely random electrolytes and append them to elytes.csv file. +- `classmixing.py`: a Python script to generate random electrolytes based on their classifications and append them to elytes.csv file. + +## How to run workflow + +### Desmond + +There is a Bash script that runs the workflow `prepsim_desmond.sh` as follows +``` +./prepsim_desmond.sh +``` + +If you want to run the workflow per system by yourself, first generate the solvent system +```bash +python generatesolvent_desmond.py 1 +``` +where `1` can be replaxed by the system number you want to simulate (based on the row index of the `elytes.csv` file). + +Wait until a file `solvent-out.cms` is generated. Next, run MD simulation +```bash +cd 1 +$SCHRODINGER/utilities/multisim -o solvent_density.cms -mode umbrella solvent-out.cms -m solvent_multisim.msj -HOST localhost +cd - +``` + +This outputs a file `solvent_density.cms` that we can use to estimate the solvent density. + +Next, we compute solvent density by running +```bash +$SCHRODINGER/run python3 computedensity.py 1 +``` + +Afterwards, we build the elyte system +```bash +python generatesystem_desmond.py 1 +``` + +And then finally run a test MD simulation +```bash +cd 1 +$SCHRODINGER/utilities/multisim -o final_config.cms -mode umbrella elyte-out.cms -m elyte_multisim.msj -HOST localhost +cd - +``` + + +### OpenMM + +Run your MD simulations in this directory. Systems are already prepped in the tar file. So first, un-tar the files +```console +tar -xvf electrolytes.tar.gz +``` +This should result in 3418 directories labeled in numerical order, each of which containing a set of initial input files to run the MD simulation. The number labeling each directory represents the index in the CSV file `elytes.csv`. To run an MD simulation for one system, we can go to one of the directories (let's say `0`) and do the following: + +```console +cd 0; +cp ../runsystem.py ./ +python runsystem.py 0 +``` + +If one wants to run simulations all simulations one-by-one, we can also write the following bash script +```bash +#!/bin/bash + +num_lines=$(wc -l < elytes.csv) +num_lines=$((num_lines-1)) + +for ((i = 0; i < num_lines; i++)); do + cd $i + cp ../runsystem.py ./ + python runsystem.py $i + cd .. +done +``` +which is provided in `runsimulations.sh.` Right now, the simulations are configured to perform an NPT run at 1 bar and whichever temperature relevant for the system for 500 ns + +## How it works + +The workflow uses Packmol to generate a system configuration and Moltemplate to generate force field files. However, the format generated is only compatible with LAMMPS. Thus, the next step is to convert the LAMMPS files to OpenMM-compatible files. + +The input to the workflow is the `ff` directory, which contains the PDB and LT files of all electrolyte components, and elytes.csv, which specifies the molar/molal concentrations of the salt and ratios for solvent mixtures. + +Because concentrations can be volumetric vs. by-weight, we often need the density of the pure solvent to determine how many moles of salt we need to put in the simulation box. Thus, there is an intermediate step of generating the pure solvent system and running a short simulation to get density data. diff --git a/electrolytes/__init__.py b/electrolytes/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/electrolytes/anions.csv b/electrolytes/anions.csv new file mode 100644 index 0000000..fcb1c6e --- /dev/null +++ b/electrolytes/anions.csv @@ -0,0 +1,29 @@ +formula,charge,in_protic,in_aprotic,in_IL,IL_comp,MS_comp,in_aq +C4BO8-,-1,TRUE,TRUE,TRUE,FALSE,FALSE,TRUE +BF4-,-1,TRUE,TRUE,TRUE,TRUE,FALSE,TRUE +BH4-,-1,TRUE,TRUE,TRUE,FALSE,FALSE,TRUE +CH3O-,-1,TRUE,TRUE,TRUE,FALSE,FALSE,TRUE +C2H5O-,-1,TRUE,TRUE,TRUE,FALSE,FALSE,TRUE +C3H7O-,-1,TRUE,TRUE,TRUE,FALSE,FALSE,TRUE +C2H4O2-2,-2,TRUE,TRUE,TRUE,FALSE,FALSE,TRUE +C4H6F3O2-,-1,TRUE,TRUE,TRUE,TRUE,FALSE,FALSE +Br-,-1,TRUE,TRUE,TRUE,TRUE,TRUE,TRUE +CF3O3S-,-1,TRUE,TRUE,TRUE,TRUE,FALSE,FALSE +CHO3-,-1,TRUE,TRUE,TRUE,TRUE,FALSE,TRUE +C2H3O2-,-1,TRUE,TRUE,TRUE,TRUE,FALSE,TRUE +CO3-2,-2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +C2F6NO4S2-,-1,TRUE,TRUE,TRUE,TRUE,FALSE,FALSE +C9H18NO-,-1,TRUE,TRUE,TRUE,FALSE,FALSE,TRUE +Cl-,-1,TRUE,TRUE,TRUE,TRUE,TRUE,TRUE +ClO4-,-1,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +F2NO4S2-,-1,TRUE,TRUE,TRUE,TRUE,FALSE,FALSE +F2O2P-,-1,TRUE,TRUE,TRUE,FALSE,FALSE,TRUE +AsF6-,-1,TRUE,TRUE,TRUE,TRUE,FALSE,TRUE +F6P-,-1,TRUE,TRUE,TRUE,TRUE,FALSE,TRUE +OH-,-1,TRUE,TRUE,TRUE,FALSE,FALSE,TRUE +F-,-1,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +I-,-1,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +NO3-,-1,TRUE,TRUE,TRUE,TRUE,TRUE,TRUE +O4P-3,-3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +C6H2O4-2,-2,TRUE,TRUE,TRUE,FALSE,FALSE,TRUE +O4S-2,-2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE diff --git a/electrolytes/cations.csv b/electrolytes/cations.csv new file mode 100644 index 0000000..d48ff9e --- /dev/null +++ b/electrolytes/cations.csv @@ -0,0 +1,71 @@ +formula,charge,in_protic,in_aprotic,in_IL,IL_comp,MS_comp,in_aq +H3O+,1,TRUE,FALSE,FALSE,FALSE,FALSE,TRUE +Li+,1,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Na+,1,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +K+,1,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Cs+,1,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Ti+,1,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Cu+,1,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Ag+,1,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +O2V+,1,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Rb+,1,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +H4N+,1,TRUE,TRUE,TRUE,FALSE,FALSE,TRUE +C9H20N+pyro,1,FALSE,FALSE,FALSE,TRUE,FALSE,FALSE +C6H11N2+,1,FALSE,FALSE,FALSE,TRUE,FALSE,FALSE +C8H18N+,1,FALSE,FALSE,FALSE,TRUE,FALSE,FALSE +C9H20N+piper,1,FALSE,FALSE,FALSE,TRUE,FALSE,FALSE +C8H20NO+,1,FALSE,FALSE,FALSE,TRUE,FALSE,FALSE +C16H36P+,1,FALSE,FALSE,FALSE,TRUE,FALSE,FALSE +C11H24N+,1,FALSE,FALSE,FALSE,TRUE,FALSE,FALSE +C6H15NO2+,1,FALSE,FALSE,FALSE,TRUE,FALSE,FALSE +C3H8NO+,1,FALSE,FALSE,FALSE,TRUE,FALSE,FALSE +C4H12NO+,1,FALSE,FALSE,FALSE,TRUE,FALSE,FALSE +C5H14NO+,1,FALSE,FALSE,FALSE,TRUE,FALSE,FALSE +C9H18NO+,1,FALSE,FALSE,FALSE,TRUE,FALSE,FALSE +Ca+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Mg+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Zn+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Be+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Cu+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Ni+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Pt+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Co+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Pd+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Ag+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Mn+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Hg+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Cd+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Yb+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Sn+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Pb+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Eu+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Sm+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Cr+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Fe+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +OV+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +V+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Ba+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Sr+2,2,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +C12H14N2+2,2,FALSE,FALSE,FALSE,TRUE,FALSE,FALSE +Al+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Cr+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +V+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Ce+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Ce+4,4,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Fe+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +In+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Tl+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Y+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +La+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Pr+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Nd+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Sm+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Eu+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Gd+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Tb+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Dy+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Er+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Tm+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Lu+3,3,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Hf+4,4,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE +Zr+4,4,TRUE,TRUE,TRUE,FALSE,TRUE,TRUE diff --git a/electrolytes/classmixing.py b/electrolytes/classmixing.py new file mode 100644 index 0000000..5f80f54 --- /dev/null +++ b/electrolytes/classmixing.py @@ -0,0 +1,363 @@ +"""classmixing.py +Author: Muhammad R. Hasyim + +Script to a list of random electrolytes based on their classifications. In particular, there are +five classes to choose from: +(1) 40% Salt in protic solvents +(2) 45% Salt in polar aprotic solvents +(3) 10% Salt in ionic liquids +(4) 5% Molten salt +(5) 5% Aqueous electrolytes + +satisfying charge neutrality. Solvents can be mixtures, with components chosen randomly as well. +For each cation, anion, and solvent we can have up to four components. + +The resulting random electrolytes are appended as new entry to the elytes.csv file, which contain the list of all electrolytes we want to simulate. +""" +import re +import pandas as pd +import sys +import molbuilder as mb +import os +import csv +import numpy as np +from pulp import LpProblem, LpVariable, lpSum, LpMinimize + +Avog = 6.023*10**23 +def write_elyte_entry(clas, name, temperature, cat, an, solv, salt_conc, stoich_solv): + newelectrolyte = dict() + newelectrolyte['category'] = 'random' + newelectrolyte['comment/name'] = name + newelectrolyte['DOI'] = '' + if clas == 'MS': + newelectrolyte['units'] = 'number' + else: + newelectrolyte['units'] = 'volume' + newelectrolyte['temperature'] = temperature + for j in range(max_comp): + if j < len(cat): + newelectrolyte[f'cation{j+1}'] = cat[j] + newelectrolyte[f'cation{j+1}_conc'] = salt_conc[j] + else: + newelectrolyte[f'cation{j+1}'] = '' + newelectrolyte[f'cation{j+1}_conc'] = '' + if j < len(an): + newelectrolyte[f'anion{j+1}'] = an[j] + newelectrolyte[f'anion{j+1}_conc'] = salt_conc[j+len(cat)] + else: + newelectrolyte[f'anion{j+1}'] = '' + newelectrolyte[f'anion{j+1}_conc'] = '' + if j < len(solv): + newelectrolyte[f'solvent{j+1}'] = solv[j] + newelectrolyte[f'solvent{j+1}_ratio'] = stoich_solv[j] + else: + newelectrolyte[f'solvent{j+1}'] = '' + newelectrolyte[f'solvent{j+1}_ratio'] = '' + return newelectrolyte + +# Remove species that are duplicate, regardless of charge +def remove_dup_species(formulas, ids): + # Use a dictionary to keep track of unique formulas and corresponding ids + unique_formulas_with_ids = {} + + for formula, id in zip(formulas, ids): + cleaned_formula = re.split(r'[+-]', formula)[0] + if cleaned_formula not in unique_formulas_with_ids: + unique_formulas_with_ids[cleaned_formula] = (formula, id) + + # Extract the original formulas and corresponding ids + cleaned_formulas = [item[0] for item in unique_formulas_with_ids.values()] + corresponding_ids = [item[1] for item in unique_formulas_with_ids.values()] + + return cleaned_formulas, corresponding_ids + +# Remove species that are duplicate, regardless of charge +def remove_duplicates(lists_of_formulas): + # Initialize lists to collect all formulas and their respective ids + all_formulas = [] + all_ids = [] + + # Remove duplicates within each list and collect all formulas with their original list ids + for i, formulas in enumerate(lists_of_formulas): + cleaned_formulas, _ = remove_dup_species(formulas, list(range(len(formulas)))) + all_formulas.extend(cleaned_formulas) + all_ids.extend([i] * len(cleaned_formulas)) # Use the list index as the id + + # Remove duplicates across lists + unique_formulas_with_ids = {} + + for formula, id in zip(all_formulas, all_ids): + cleaned_formula = re.split(r'[+-]', formula)[0] + if cleaned_formula not in unique_formulas_with_ids: + unique_formulas_with_ids[cleaned_formula] = (formula, id) + + # Extract the original formulas and corresponding ids + unique_formulas = [item[0] for item in unique_formulas_with_ids.values()] + corresponding_ids = [item[1] for item in unique_formulas_with_ids.values()] + + # Create a dictionary to store the unique items for each original list + cleaned_lists = {i: [] for i in range(len(lists_of_formulas))} + + # Distribute the unique items back into their respective original lists + for formula, id in zip(unique_formulas, corresponding_ids): + cleaned_lists[id].append(formula) + + # Convert the dictionary back to a list of lists + result_lists = [cleaned_lists[i] for i in range(len(lists_of_formulas))] + + return result_lists + +def solve_single_equation(coefficients): + prob = LpProblem("Integer_Solution_Problem", LpMinimize) + x = [LpVariable(f"x{i}", 1, 5, cat='Integer') for i in range(len(coefficients))] + prob += lpSum(coeff * var for coeff, var in zip(coefficients, x)) == 0 + prob.solve() + return [int(v.varValue) for v in prob.variables()[1:]] + +lanthanides = [ + "La", "Ce", "Pr", "Nd", "Pm", "Sm", + "Eu", "Gd", "Tb", "Dy", "Ho", "Er", + "Tm", "Yb", "Lu" +] +#Function to randomly choose cations, anions, and solvents +def contains_lanthanide(strings): + for string in strings: + for lanthanide in lanthanides: + if lanthanide in string: + return True + return False + +# Function to check if selected species exist in the existing list +def check_for_duplicates(existing_species, selected_species): + existing_cleaned = [re.split(r'[+-]', formula)[0] for formula in existing_species] + selected_cleaned = [re.split(r'[+-]', formula)[0] for formula in selected_species] + + # Check if any selected species are already in the existing list + for selected in selected_cleaned: + if selected in existing_cleaned: + return True + return False + +def choose_species(species,max_comp,existing_species,solvent=False,cations=False): + formulas = lanthanides + while contains_lanthanide(formulas) or check_for_duplicates(existing_species, formulas): + # Keep randomly choosing until there are no duplicates + indices = np.random.choice(len(species), size=np.random.randint(1, max_comp), replace=False) + formulas = np.array(species["formula"])[indices].tolist() + + # Check for duplicates, loop continues until no duplicates are found + if not contains_lanthanide(formulas) and not check_for_duplicates(existing_species, formulas): + break + if solvent: + return np.array(species["formula"])[indices].tolist(), np.array(species["charge"])[indices].tolist(), np.array(species["min_temperature"])[indices].tolist(), np.array(species["max_temperature"])[indices].tolist() + else: + return np.array(species["formula"])[indices].tolist(), np.array(species["charge"])[indices].tolist() +def load_csv(filename): + return pd.read_csv(filename) + +#Load the CSV file +cations_file = 'cations.csv' +anions_file = 'anions.csv' +solvents_file = 'solvent.csv' + +elytes= load_csv('elytes.csv') + +Nrandom = 700#700#800 +fac = 0.05 +for i in range(Nrandom): + cations = load_csv(cations_file) + anions = load_csv(anions_file) + solvents = load_csv(solvents_file) + max_comp = 4 + #Randomly select which class we want to create + classes = ['protic','aprotic','IL','MS','aq'] + clas = np.random.choice(classes,p=[0.4,0.4,0.1,0.05,0.05]) + clas = 'IL' + #(1) Aqueous electrolytes + if clas == 'aq': + aq_idx = list(cations['in_aq']) + cations = cations.iloc[aq_idx] + cat, catcharges = choose_species(cations,max_comp,[])#,cations=True) + + aq_idx = list(anions['in_aq']) + anions = anions.iloc[aq_idx] + an, ancharges = choose_species(anions,max_comp,cat) + + charges = catcharges + ancharges + stoich = solve_single_equation(charges) + + solv = ['H2O'] + stoich_solv = [1] + + #formulas = remove_duplicates([cat,an,solv]) + #cat = formulas[0] + #an = formulas[1] + #solv = formulas[2] + + salt_molfrac = np.array(stoich)/sum(stoich) + solv_molfrac = np.array(stoich_solv)/sum(stoich_solv) + minT = (1+fac)*273 + maxT = (1-fac)*373 + soltorsolv = len(cat+an)*['A']+len(solv)*['B'] + #(2) Protic solvents + elif clas == 'protic': + protic_idx = list(cations['in_protic']) + cations = cations.iloc[protic_idx] + cat, catcharges = choose_species(cations,max_comp,[])#,cations=True) + + protic_idx = list(anions['in_protic']) + anions = anions.iloc[protic_idx] + an, ancharges = choose_species(anions,max_comp,an) + + charges = list(catcharges)+list(ancharges) + stoich = solve_single_equation(charges) + + protic_idx = list(solvents['protic']) + solvents = solvents.iloc[protic_idx] + solv, solvcharges, minT, maxT= choose_species(solvents,max_comp,cat+an,solvent=True) + stoich_solv = np.random.randint(1, 4, size=len(solv)) + + #formulas = remove_duplicates([cat,an,solv]) + #cat = formulas[0] + #an = formulas[1] + #solv = formulas[2] + + salt_molfrac = np.array(stoich)/sum(stoich) + solv_molfrac = np.array(stoich_solv)/sum(stoich_solv) + minT = (1+fac)*np.sum(np.array(minT)*solv_molfrac) + maxT = (1-fac)*np.sum(np.array(maxT)*solv_molfrac) + + soltorsolv = len(cat+an)*['A']+len(solv)*['B'] + #(3) Polar aprotic solvents + elif clas == 'aprotic': + aprotic_idx = list(cations['in_aprotic']) + cations = cations.iloc[aprotic_idx] + cat, catcharges = choose_species(cations,max_comp,[])#,cations=True) + + aprotic_idx = list(anions['in_aprotic']) + anions = anions.iloc[aprotic_idx] + an, ancharges = choose_species(anions,max_comp,cat) + + charges = list(catcharges)+list(ancharges) + stoich = solve_single_equation(charges) + + aprotic_idx = list(solvents['polar_aprotic']) + solvents = solvents.iloc[aprotic_idx] + solv, solvcharges, minT, maxT= choose_species(solvents,max_comp,cat+an,solvent=True) + stoich_solv = np.random.randint(1, 4, size=len(solv)) + + #formulas = remove_duplicates([cat,an,solv]) + #cat = formulas[0] + #an = formulas[1] + #solv = formulas[2] + + salt_molfrac = np.array(stoich)/sum(stoich) + solv_molfrac = np.array(stoich_solv)/sum(stoich_solv) + minT = (1+fac)*np.sum(np.array(minT)*solv_molfrac) + maxT = (1-fac)*np.sum(np.array(maxT)*solv_molfrac) + + soltorsolv = len(cat+an)*['A']+len(solv)*['B'] + #(4) Ionic liquids + elif clas == 'IL': + IL_idx = list(cations['in_IL']) + cations_il = cations.iloc[IL_idx] + cat, catcharges = choose_species(cations_il,max_comp,[])#,cations=True) + + IL_idx = list(anions['in_IL']) + anions_il = anions.iloc[IL_idx] + an, ancharges = choose_species(anions_il,max_comp,cat) + + charges = list(catcharges)+list(ancharges) + stoich = solve_single_equation(charges) + + IL_idx = list(cations['IL_comp']) + cations = cations.iloc[IL_idx] + solv, solvcharges = choose_species(cations,max_comp,cat+an)#,cations=True) + + IL_idx = list(anions['IL_comp']) + anions = anions.iloc[IL_idx] + solv1, solvcharges1 = choose_species(anions,max_comp,cat+an+solv) + solv += solv1 + solvcharges += solvcharges1 + + minT = 300 + maxT = 400 + stoich_solv = solve_single_equation(solvcharges) + + #formulas = remove_duplicates([cat,an,solv]) + #cat = formulas[0] + #an = formulas[1] + #solv = formulas[2] + + salt_molfrac = np.array(stoich)/sum(stoich) + solv_molfrac = np.array(stoich_solv)/sum(stoich_solv) + soltorsolv = len(cat+an)*['A']+len(solv)*['A'] + #(4) Molten salt + elif clas == 'MS': + MS_idx = list(cations['MS_comp']) + cations_ms = cations.iloc[MS_idx] + cat, catcharges = choose_species(cations_ms,max_comp,[])#,cations=True) + + MS_idx = list(anions['MS_comp']) + anions_ms = anions.iloc[MS_idx] + an, ancharges = choose_species(anions_ms,max_comp,cat) + + charges = list(catcharges)+list(ancharges) + stoich = solve_single_equation(charges) + + minT = 1000 + maxT = 1300 + stoich_solv = [] + solv = [] + salt_molfrac = np.array(stoich)/sum(stoich) + solv_molfrac = [] + + #formulas = remove_duplicates([cat,an,solv]) + #cat = formulas[0] + #an = formulas[1] + #solv = formulas[2] + + species = cat+an+solv + if clas == 'MS': + for temperature in [minT, maxT]: + salt_conc = salt_molfrac/min(salt_molfrac) + name = f'{clas}-{i+1}' + if temperature == minT: + name += '-minT' + else: + name += '-maxT' + newelectrolyte = write_elyte_entry(clas, name, temperature, cat, an, solv, salt_conc, stoich_solv) + elytes = pd.concat([elytes,pd.DataFrame([newelectrolyte])],ignore_index=True) + else: + distances = [2.25, 1.75] #nm + boxsize = 5 #nm + minboxsize = 4 #nm + minmol = 1 + for dis in distances: + #[np.random.choice(distances)]: + #for temperature in [np.random.choice([minT, maxT])]: + for temperature in [minT, maxT]: + conc = 0.62035049089/dis**3 # number per nm3, concentration + mols = salt_molfrac/min(salt_molfrac)*minmol + salt_conc = salt_molfrac*conc/Avog*1e24 #number per nm3 + totalmol = np.sum(mols) #total number + boxsize = (totalmol/conc)**(1/3) #nm + newminmol = minmol + while minboxsize > boxsize: + newminmol += 1 + mols = salt_molfrac/min(salt_molfrac)*newminmol + salt_conc = salt_molfrac*conc/Avog*1e24 #number per nm3 + totalmol = np.sum(mols) #total number + boxsize = (totalmol/conc)**(1/3) #nm + name = f'{clas}-{i+1}' + if temperature == minT: + name += '-minT' + else: + name += '-maxT' + if dis == 2.25: + name += '-lowconc' + else: + name += '-highconc' + newelectrolyte = write_elyte_entry(clas, name, temperature, cat, an, solv, salt_conc, stoich_solv) + elytes = pd.concat([elytes,pd.DataFrame([newelectrolyte])],ignore_index=True) +elytes.to_csv('elytes.csv', index=False) diff --git a/electrolytes/computedensity.py b/electrolytes/computedensity.py new file mode 100644 index 0000000..60cc3fb --- /dev/null +++ b/electrolytes/computedensity.py @@ -0,0 +1,18 @@ +import os +from math import prod + +import numpy as np +from schrodinger.application.desmond.packages import traj_util + + +def compute_density(job_dir): + if os.path.isfile('solvent_density.cms'): + _, cms_model, tr = traj_util.read_cms_and_traj('solvent_density.cms') + fr = tr[-1] + vol = prod(fr.box.diagonal()) + mass = cms_model.total_weight + Avog = 6.022e23 + density = mass/(Avog*vol*1e-24) + else: + raise RuntimeError("Warning! solvent_density.cms cannot be found") + return density diff --git a/electrolytes/create_venv.sh b/electrolytes/create_venv.sh new file mode 100755 index 0000000..7508e1a --- /dev/null +++ b/electrolytes/create_venv.sh @@ -0,0 +1,6 @@ +#!/bin/bash + +$SCHRODINGER/run schrodinger_virtualenv.py $1 +source $1/bin/activate +python3 -m pip install pulp +deactivate diff --git a/electrolytes/createmonomers.py b/electrolytes/createmonomers.py new file mode 100644 index 0000000..dc49077 --- /dev/null +++ b/electrolytes/createmonomers.py @@ -0,0 +1,63 @@ +import os +from schrodinger.structure import StructureReader, StructureWriter +from schrodinger.application.jaguar.utils import mmjag_update_lewis +from schrodinger.structutils.analyze import evaluate_asl +import string + +def generate_molres(length): + molres = [] + alphabet = string.ascii_uppercase + num_alphabet = len(alphabet) + + for i in range(length): + if i < num_alphabet: + letter = alphabet[i] + molres.append(letter * 3) + else: + number = i - num_alphabet + 1 + molres.append(str(number) * 3) + + return molres + +def write_monomers(cat, an, solv, charges, directory): + st_list = [] + species = cat+an+solv + molres = generate_molres(len(cat+an+solv)) + chainIDs = len(cat + an)*['A']+len(solv)*['B'] + for sp, charge, res_name, chain_name in zip(species, charges, molres, chainIDs): + fname = sp+'.pdb' + if sp in {'C9H18NO', 'AsF6-', 'OV+2', 'O2V+'}: + # Special treatment: + # TEMPO: Desmond does not like radicals + # As-F, OV+2, O2V+: No parameters + fname = sp + '.mae' + print(fname) + st = StructureReader.read(os.path.join('ff', fname)) + if fname.endswith('.pdb'): + st.property['i_m_Molecular_charge'] = charge + mmjag_update_lewis(st) + # Iterate over residues + for res in st.residue: + res.chain = chain_name + res.pdbres = res_name + print(res, res.pdbres) + st_list.append(st) + with StructureWriter(os.path.join(directory, 'monomers.maegz')) as writer: + writer.extend(st_list) + +def zob_metals(st): + """ + Make bonds to metals zero-order bonds and collect charge onto the metal center. + + This only applies to VO2^+ and VO^2+ + """ + metals = evaluate_asl(st, "metals") + if metals: + assert len(metals) == 1 + charge = st.formal_charge + for at in st.atom: + at.formal_charge = 0 + for at_idx in metals: + for bond in st.atom[at_idx].bond: + bond.order = 0 + st.atom[at_idx].formal_charge = charge diff --git a/electrolytes/elytes.csv b/electrolytes/elytes.csv new file mode 100644 index 0000000..e28d8a0 --- /dev/null +++ b/electrolytes/elytes.csv @@ -0,0 +1,3757 @@ +Category,comment/name,DOI,units,temperature,cation1,cation1_conc,cation2,cation2_conc,cation3,cation3_conc,cation4,cation4_conc,cation5,cation5_conc,cation6,cation6_conc,cation7,cation7_conc,cation8,cation8_conc,anion1,anion1_conc,anion2,anion2_conc,anion3,anion3_conc,anion4,anion4_conc,anion5,anion5_conc,anion6,anion6_conc,anion7,anion7_conc,anion8,anion8_conc,solvent1,solvent1_ratio,solvent2,solvent2_ratio,solvent3,solvent3_ratio,solvent4,solvent4_ratio,solvent5,solvent5_ratio,solvent6,solvent6_ratio,solvent7,solvent7_ratio,solvent8,solvent8_ratio,category +Li,Gen2,10.1039/d1sc04265c,volume,300.0,Li+,1.2,,,,,,,,,,,,,,,F6P-,1.2,,,,,,,,,,,,,,,C3H4O3,1.0,C4H8O3,2.0,,,,,,,,,,,,, +,Gen2-hightemp,10.1039/d1sc04265c,volume,370.0,Li+,1.2,,,,,,,,,,,,,,,F6P-,1.2,,,,,,,,,,,,,,,C3H4O3,1.0,C4H8O3,2.0,,,,,,,,,,,,, +,Gen2-FSI,10.1149/1945-7111/ac67b5,volume,300.0,Li+,1.5,,,,,,,,,,,,,,,F2NO4S2-,1.5,,,,,,,,,,,,,,,C3H4O3,1.0,C3H6O3,2.0,,,,,,,,,,,,, +,Gen2-FSI-hightemp,10.1149/1945-7111/ac67b5,volume,370.0,Li+,1.5,,,,,,,,,,,,,,,F2NO4S2-,1.5,,,,,,,,,,,,,,,C3H4O3,1.0,C3H6O3,2.0,,,,,,,,,,,,, +,GenF,10.1039/d1sc04265c,volume,300.0,Li+,1.2,,,,,,,,,,,,,,,F6P-,1.2,,,,,,,,,,,,,,,C3H4O3,3.0,C4H8O3,6.0,C3H3FO3,1.0,,,,,,,,,,, +,GenF-hightemp,10.1039/d1sc04265c,volume,370.0,Li+,1.2,,,,,,,,,,,,,,,F6P-,1.2,,,,,,,,,,,,,,,C3H4O3,3.0,C4H8O3,6.0,C3H3FO3,1.0,,,,,,,,,,, +,Water-in-salt-5,10.1126/science.aab1595,mass,300.0,Li+,5.0,,,,,,,,,,,,,,,C2F6NO4S2-,5.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Water-in-salt-5-hightemp,10.1126/science.aab1595,mass,350.0,Li+,5.0,,,,,,,,,,,,,,,C2F6NO4S2-,5.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Water-in-salt-20,10.1126/science.aab1595,mass,300.0,Li+,20.0,,,,,,,,,,,,,,,C2F6NO4S2-,20.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Water-in-salt-20-hightemp,10.1126/science.aab1595,mass,350.0,Li+,20.0,,,,,,,,,,,,,,,C2F6NO4S2-,20.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,High-C-1,10.1038/ncomms12032,volume,300.0,Li+,5.5,,,,,,,,,,,,,,,F2NO4S2-,5.5,,,,,,,,,,,,,,,C3H6O3,1.0,,,,,,,,,,,,,,, +,High-C-1-hightemp,10.1038/ncomms12032,volume,400.0,Li+,5.5,,,,,,,,,,,,,,,F2NO4S2-,5.5,,,,,,,,,,,,,,,C3H6O3,1.0,,,,,,,,,,,,,,, +,High-C-2,10.1038/ncomms7362,volume,300.0,Li+,4.0,,,,,,,,,,,,,,,F2NO4S2-,4.0,,,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,High-C-2-hightemp,10.1038/ncomms7362,volume,350.0,Li+,4.0,,,,,,,,,,,,,,,F2NO4S2-,4.0,,,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,LHCE-1,10.1149/2.0611701jes,mass,300.0,Li+,2.5,,,,,,,,,,,,,,,BF4-,2.5,,,,,,,,,,,,,,,C4H6O3,2.0,C5H4F8O,1.0,,,,,,,,,,,,, +,LHCE-1-hightemp,10.1149/2.0611701jes,mass,370.0,Li+,2.5,,,,,,,,,,,,,,,BF4-,2.5,,,,,,,,,,,,,,,C4H6O3,2.0,C5H4F8O,1.0,,,,,,,,,,,,, +,LHCE-2,10.1016/j.chempr.2018.05.002,number,300.0,Li+,1.0,,,,,,,,,,,,,,,F2NO4S2-,1.0,,,,,,,,,,,,,,,C4H8O2S,3.0,C5H4F8O,3.0,,,,,,,,,,,,, +,LHCE-2-hightemp,10.1016/j.chempr.2018.05.002,number,370.0,Li+,1.0,,,,,,,,,,,,,,,F2NO4S2-,1.0,,,,,,,,,,,,,,,C4H8O2S,3.0,C5H4F8O,3.0,,,,,,,,,,,,, +,Li-metal-nitrate,10.1021/acsenergylett.8b02376,volume,300.0,Li+,2.2,,,,,,,,,,,,,,,F2NO4S2-,2.0,NO3-,0.2,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,Li-metal-nitrate-hightemp,10.1021/acsenergylett.8b02376,volume,350.0,Li+,2.2,,,,,,,,,,,,,,,F2NO4S2-,2.0,NO3-,0.2,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,LMEAS-1,10.1016/j.joule.2019.02.003,volume,300.0,Li+,1.0,,,,,,,,,,,,,,,BF4-,1.0,,,,,,,,,,,,,,,C4H8O,98.0,C2H6O,2.0,,,,,,,,,,,,, +,LMEAS-1-hightemp,10.1016/j.joule.2019.02.003,volume,340.0,Li+,1.0,,,,,,,,,,,,,,,BF4-,1.0,,,,,,,,,,,,,,,C4H8O,99.0,C2H6O,2.0,,,,,,,,,,,,, +,LMEAS-2,10.1016/0022-0728(93)03025-K,volume,300.0,Li+,0.2,,,,,,,,,,,,,,,ClO4-,0.2,,,,,,,,,,,,,,,C4H8O,99.0,C2H6O,1.0,,,,,,,,,,,,, +,LMEAS-2-concentrated,,volume,300.0,Li+,1.0,,,,,,,,,,,,,,,ClO4-,1.0,,,,,,,,,,,,,,,C4H8O,9.0,C2H6O,1.0,,,,,,,,,,,,, +,Lowtemp-1,10.1021/acsami.1c23934,volume,250.0,Li+,1.0,,,,,,,,,,,,,,,F6P-,1.0,,,,,,,,,,,,,,,C4H7N,3.0,C3H3FO3,1.0,,,,,,,,,,,,, +,Lowtemp-1-lesslow,10.1021/acsami.1c23934,volume,370.0,Li+,1.0,,,,,,,,,,,,,,,F6P-,1.0,,,,,,,,,,,,,,,C4H7N,3.0,C3H3FO3,1.0,,,,,,,,,,,,, +,Lowtemp-2,10.1039/c7ta05743a,volume,270.0,Li+,1.0,,,,,,,,,,,,,,,C4BO8-,1.0,,,,,,,,,,,,,,,C4H6O2,5.0,C5H4F8O,1.0,,,,,,,,,,,,, +,Lowtemp-2-lesslow,10.1039/c7ta05743a,volume,330.0,Li+,1.0,,,,,,,,,,,,,,,C4BO8-,1.0,,,,,,,,,,,,,,,C4H6O2,5.0,C5H4F8O,1.0,,,,,,,,,,,,, +,Aqueous-1,,mass,300.0,Li+,0.1,,,,,,,,,,,,,,,Cl-,0.1,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Aqueous-1-concentrated,10.1021/jp402532e,mass,300.0,Li+,3.0,,,,,,,,,,,,,,,Cl-,3.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Aqueous-1-hightemp,10.1021/jp402532e,mass,350.0,Li+,3.0,,,,,,,,,,,,,,,Cl-,3.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Aqueous-2,,mass,300.0,Li+,0.2,,,,,,,,,,,,,,,O4S-2,0.1,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, 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2,10.2355/isijinternational.37.55,number,650.0,Li+,50.0,K+,39.0,Mg+2,5.0,Cs+,1.0,,,,,,,,,Cl-,95.0,I-,5.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,Flame-retardant,10.1016/j.joule.2018.05.002,volume,300.0,Li+,3.2,,,,,,,,,,,,,,,F2NO4S2-,3.2,,,,,,,,,,,,,,,C6H15O4P,1.0,,,,,,,,,,,,,,, +,Fame-retardant-hightemp,10.1016/j.joule.2018.05.002,volume,450.0,Li+,3.2,,,,,,,,,,,,,,,F2NO4S2-,3.2,,,,,,,,,,,,,,,C6H15O4P,1.0,,,,,,,,,,,,,,, +,Sulfolane,10.1039/D2CP05319E,number,300.0,Li+,1.0,,,,,,,,,,,,,,,F2NO4S2-,1.0,,,,,,,,,,,,,,,C4H8O2S,2.5,C5H4F8O,1.0,,,,,,,,,,,,, +,Sulfolane,10.1039/D2CP05319E,number,500.0,Li+,1.0,,,,,,,,,,,,,,,F2NO4S2-,1.0,,,,,,,,,,,,,,,C4H8O2S,2.5,C5H4F8O,1.0,,,,,,,,,,,,, +Na,Baseline,10.1002/adfm.201100854,volume,300.0,Na+,1.0,,,,,,,,,,,,,,,ClO4-,1.0,,,,,,,,,,,,,,,C3H4O3,1.0,C3H6O3,1.0,,,,,,,,,,,,, +,Baseline-hightemp,10.1002/adfm.201100854,volume,370.0,Na+,1.0,,,,,,,,,,,,,,,ClO4-,1.0,,,,,,,,,,,,,,,C3H4O3,1.0,C3H6O3,1.0,,,,,,,,,,,,, +,Baseline2,10.1016/j.jpowsour.2011.09.008,volume,300.0,Na+,1.0,,,,,,,,,,,,,,,F6P-,1.0,,,,,,,,,,,,,,,C4H6O3,1.0,,,,,,,,,,,,,,, +,Baseline2-hightemp,10.1016/j.jpowsour.2011.09.008,volume,450.0,Na+,1.0,,,,,,,,,,,,,,,F6P-,1.0,,,,,,,,,,,,,,,C4H6O3,1.0,,,,,,,,,,,,,,, +,Baseline3,10.1039/C3CP53077A,volume,270.0,Na+,0.8,,,,,,,,,,,,,,,CF3O3S-,0.8,,,,,,,,,,,,,,,C3H4O3,1.0,C3H6O3,2.0,,,,,,,,,,,,, +,Baseline3-hightemp,10.1039/C3CP53077A,volume,370.0,Na+,0.8,,,,,,,,,,,,,,,CF3O3S-,0.8,,,,,,,,,,,,,,,C3H4O3,1.0,C3H6O3,2.0,,,,,,,,,,,,, +,IL,10.1016/j.jpowsour.2013.03.089,number,300.0,Na+,2.0,C9H20N+piper,8.0,,,,,,,,,,,,,F2NO4S2-,10.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,IL-hightemp,10.1016/j.jpowsour.2013.03.089,number,370.0,Na+,2.0,C9H20N+piper,8.0,,,,,,,,,,,,,F2NO4S2-,10.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,IL2,10.1039/C4CP00365A,number,300.0,Na+,1.0,C9H20N+piper,3.0,,,,,,,,,,,,,F2NO4S2-,3.0,C2F6NO4S2-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,IL2-hightemp,10.1039/C4CP00365A,number,370.0,Na+,1.0,C9H20N+piper,3.0,,,,,,,,,,,,,F2NO4S2-,3.0,C2F6NO4S2-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,Molten-salt-1,10.1016/j.electacta.2012.01.097,Number,325.0,Na+,40.0,K+,25.0,Cs+,35.0,,,,,,,,,,,F2NO4S2-,100.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,Molten-salt-1-hightemp,10.1016/j.electacta.2012.01.097,Number,450.0,Na+,40.0,K+,25.0,Cs+,35.0,,,,,,,,,,,F2NO4S2-,100.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,Molten-salt-2,10.1016/j.elecom.2008.10.001,Number,325.0,Na+,45.0,K+,55.0,,,,,,,,,,,,,F2NO4S2-,100.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,Molten-salt-2-hightemp,10.1016/j.elecom.2008.10.001,Number,450.0,Na+,45.0,K+,55.0,,,,,,,,,,,,,F2NO4S2-,100.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,Ether,10.1016/j.electacta.2017.02.007,mass,300.0,Na+,1.0,,,,,,,,,,,,,,,CF3O3S-,1.0,,,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,Ether-hightemp,10.1016/j.electacta.2017.02.007,mass,350.0,Na+,1.0,,,,,,,,,,,,,,,CF3O3S-,1.0,,,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,Additive,10.1039/D0TA11689K,volume,300.0,Na+,1.1,,,,,,,,,,,,,,,F6P-,1.0,F2O2P-,0.1,,,,,,,,,,,,,C3H4O3,1.0,C3H6O3,2.0,,,,,,,,,,,,, +,Additive-hightemp,10.1039/D0TA11689K,volume,370.0,Na+,1.1,,,,,,,,,,,,,,,F6P-,1.0,F2O2P-,0.1,,,,,,,,,,,,,C3H4O3,1.0,C3H6O3,2.0,,,,,,,,,,,,, +,Aqueous-1,10.1021/ie070564c,mass,300.0,Na+,1.0,,,,,,,,,,,,,,,OH-,1.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Aqueous-1-hightemp,10.1021/ie070564c,mass,350.0,Na+,1.0,,,,,,,,,,,,,,,OH-,1.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Aqueous-1-concentrated,10.1021/ie070564c,mass,300.0,Na+,10.0,,,,,,,,,,,,,,,OH-,10.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Aqueous-2,10.1021/ie070564c,mass,300.0,Na+,1.0,,,,,,,,,,,,,,,CO3-2,0.5,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Aqueous-2-hightemp,10.1021/ie070564c,mass,350.0,Na+,1.0,,,,,,,,,,,,,,,CO3-2,0.5,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Aqueous-2-concentrated,10.1021/ie070564c,mass,300.0,Na+,4.0,,,,,,,,,,,,,,,CO3-2,2.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, 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+,Aqueous-6,10.1021/ie070564c,mass,300.0,Na+,1.5,,,,,,,,,,,,,,,CO3-2,0.375,O4S-2,0.375,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Aqueous-6-hightemp,10.1021/ie070564c,mass,350.0,Na+,1.5,,,,,,,,,,,,,,,CO3-2,0.375,O4S-2,0.375,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,NaWISE,10.1002/aenm.201701189,mass,300.0,Na+,2.0,,,,,,,,,,,,,,,CF3O3S-,2.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,NaWISE-hightemp,10.1002/aenm.201701189,mass,370.0,Na+,2.0,,,,,,,,,,,,,,,CF3O3S-,2.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,NaWISE-concentrated,10.1002/aenm.201701189,mass,300.0,Na+,9.0,,,,,,,,,,,,,,,CF3O3S-,9.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,NaWISE2,10.1021/acsenergylett.7b00623,mass,300.0,Na+,10.0,,,,,,,,,,,,,,,F2NO4S2-,10.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,NaWISE2-hightemp,10.1021/acsenergylett.7b00623,mass,370.0,Na+,10.0,,,,,,,,,,,,,,,F2NO4S2-,10.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,NaWISE2-concentrated,10.1021/acsenergylett.7b00623,mass,300.0,Na+,30.0,,,,,,,,,,,,,,,F2NO4S2-,30.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +Mg,Mixed1,10.1016/j.xcrp.2020.100265,volume,300.0,Mg+2,0.5,,,,,,,,,,,,,,,Cl-,0.2,CF3O3S-,0.8,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,Mixed1-hightemp,10.1016/j.xcrp.2020.100265,volume,350.0,Mg+2,0.5,,,,,,,,,,,,,,,Cl-,0.2,CF3O3S-,0.8,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,Mixed1-diffconc,10.1016/j.xcrp.2020.100265,volume,300.0,Mg+2,1.0,,,,,,,,,,,,,,,Cl-,0.8,CF3O3S-,1.2,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,Mixed3,10.1039/C5CP00859J,volume,300.0,Mg+2,0.4,Al+3,0.4,,,,,,,,,,,,,Cl-,2.0,,,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,Mixed3-hightemp,10.1039/C5CP00859J,volume,370.0,Mg+2,0.4,Al+3,0.4,,,,,,,,,,,,,Cl-,2.0,,,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,Mixed4,10.1021/acsenergylett.9b02211,volume,300.0,Mg+2,0.5,,,,,,,,,,,,,,,C2F6NO4S2-,0.8,BH4-,0.2,,,,,,,,,,,,,C6H14O3,1.0,,,,,,,,,,,,,,, +,Mixed4-hightemp,10.1021/acsenergylett.9b02211,volume,400.0,Mg+2,0.5,,,,,,,,,,,,,,,C2F6NO4S2-,0.8,BH4-,0.2,,,,,,,,,,,,,C6H14O3,1.0,,,,,,,,,,,,,,, +,PF6,10.1021/jacs.6b04319,volume,300.0,Mg+2,0.7,,,,,,,,,,,,,,,F6P-,1.4,,,,,,,,,,,,,,,C2H3N,1.0,C4H8O,1.0,,,,,,,,,,,,, +,F6P-hightemp,10.1021/jacs.6b04319,volume,350.0,Mg+2,0.7,,,,,,,,,,,,,,,F6P-,1.4,,,,,,,,,,,,,,,C2H3N,1.0,C4H8O,1.0,,,,,,,,,,,,, +,F6P-2,10.1021/jacs.6b04319,volume,300.0,Mg+2,0.1,,,,,,,,,,,,,,,F6P-,0.2,,,,,,,,,,,,,,,C2H3N,1.0,,,,,,,,,,,,,,, +,F6P-2-hightemp,10.1021/jacs.6b04319,volume,350.0,Mg+2,0.1,,,,,,,,,,,,,,,F6P-,0.2,,,,,,,,,,,,,,,C2H3N,1.0,,,,,,,,,,,,,,, +,Mixed5,10.1149/2.0161513jes,volume,300.0,Mg+2,0.75,,,,,,,,,,,,,,,C2F6NO4S2-,0.5,Cl-,1.0,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,, +,Mixed5-hightemp,10.1149/2.0161513jes,volume,350.0,Mg+2,0.75,,,,,,,,,,,,,,,C2F6NO4S2-,0.5,Cl-,1.0,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,, +,IL,10.1149/1.2052048,number,300.0,Mg+2,1.0,C9H20N+piper,3.5,,,,,,,,,,,,,CF3O3S-,2.0,C2F6NO4S2-,3.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,IL-hightemp,10.1149/1.2052048,number,400.0,Mg+2,1.0,C9H20N+piper,3.5,,,,,,,,,,,,,CF3O3S-,2.0,C2F6NO4S2-,3.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,Moltensalt,10.1016/S0013-4686(96)00322-2,number,920.0,Mg+2,100.0,,,,,,,,,,,,,,,F-,44.0,Cl-,156.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,Moltensalt-hightemp,10.1016/S0013-4686(96)00322-2,number,1050.0,Mg+2,100.0,,,,,,,,,,,,,,,F-,44.0,Cl-,156.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,PC,10.1038/s41557-018-0019-6,volume,300.0,Mg+2,0.5,,,,,,,,,,,,,,,C2F6NO4S2-,1.0,,,,,,,,,,,,,,,C4H6O3,1.0,,,,,,,,,,,,,,, +,PC-hightemp,10.1038/s41557-018-0019-6,volume,450.0,Mg+2,0.5,,,,,,,,,,,,,,,C2F6NO4S2-,1.0,,,,,,,,,,,,,,,C4H6O3,1.0,,,,,,,,,,,,,,, +,Amine,10.1126/science.abg3954,volume,300.0,Mg+2,0.5,,,,,,,,,,,,,,,C2F6NO4S2-,1.0,,,,,,,,,,,,,,,C6H14O3,3.0,C4H11NO,1.0,,,,,,,,,,,,, +,Amine-hightemp,10.1126/science.abg3954,volume,400.0,Mg+2,0.5,,,,,,,,,,,,,,,C2F6NO4S2-,1.0,,,,,,,,,,,,,,,C6H14O3,3.0,C4H11NO,1.0,,,,,,,,,,,,, +,Aqueous1,10.1021/acscentsci.7b00361,mass,300.0,Mg+2,5.0,,,,,,,,,,,,,,,C2F6NO4S2-,10.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Aqueous1-hightemp,10.1021/acscentsci.7b00361,mass,350.0,Mg+2,5.0,,,,,,,,,,,,,,,C2F6NO4S2-,10.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Aqueous2,10.1021/acsenergylett.7b00040,volume,300.0,Mg+2,1.0,,,,,,,,,,,,,,,O4S-2,1.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Aqueous2-hightemp,10.1021/acsenergylett.7b00040,volume,350.0,Mg+2,1.0,,,,,,,,,,,,,,,O4S-2,1.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Aqueous-mixed,10.1021/acsenergylett.8b01105,volume,300.0,Mg+2,0.5,Mn+2,0.1,Zn+2,0.5,,,,,,,,,,,O4S-2,1.1,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Aqueous-mixed-hightemp,10.1021/acsenergylett.8b01105,volume,350.0,Mg+2,0.5,Mn+2,0.1,Zn+2,0.5,,,,,,,,,,,O4S-2,1.1,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Water-ethanol-1,10.1021/je60052a029,volume,300.0,Mg+2,0.75,,,,,,,,,,,,,,,O4S-2,0.75,,,,,,,,,,,,,,,H2O,10.0,C2H6O,1.0,,,,,,,,,,,,, +,Water-ethanol-1-hightemp,10.1021/je60052a029,volume,350.0,Mg+2,0.75,,,,,,,,,,,,,,,O4S-2,0.75,,,,,,,,,,,,,,,H2O,10.0,C2H6O,1.0,,,,,,,,,,,,, +,Water-ethanol-2,10.1021/je60052a029,volume,300.0,Mg+2,0.75,,,,,,,,,,,,,,,Cl-,1.5,,,,,,,,,,,,,,,H2O,10.0,C2H6O,1.0,,,,,,,,,,,,, +,Water-ethanol-2-hightemp,10.1021/je60052a029,volume,350.0,Mg+2,0.75,,,,,,,,,,,,,,,Cl-,1.5,,,,,,,,,,,,,,,H2O,10.0,C2H6O,1.0,,,,,,,,,,,,, +Ca,ECPC1,10.1038/nmat4462,volume,330.0,Ca+2,0.3,,,,,,,,,,,,,,,ClO4-,0.6,,,,,,,,,,,,,,,C3H4O3,1.0,C4H6O3,1.0,,,,,,,,,,,,, +,ECPC1-hightemp,10.1038/nmat4462,volume,500.0,Ca+2,0.3,,,,,,,,,,,,,,,ClO4-,0.6,,,,,,,,,,,,,,,C3H4O3,1.0,C4H6O3,1.0,,,,,,,,,,,,, +,ECPC2,10.1038/nmat4462,volume,330.0,Ca+2,0.3,,,,,,,,,,,,,,,BF4-,0.6,,,,,,,,,,,,,,,C3H4O3,1.0,C4H6O3,1.0,,,,,,,,,,,,, +,ECPC2-hightemp,10.1038/nmat4462,volume,500.0,Ca+2,0.3,,,,,,,,,,,,,,,BF4-,0.6,,,,,,,,,,,,,,,C3H4O3,1.0,C4H6O3,1.0,,,,,,,,,,,,, +,ECPC2-concentrated,10.1038/nmat4462,volume,330.0,Ca+2,0.8,,,,,,,,,,,,,,,BF4-,1.6,,,,,,,,,,,,,,,C3H4O3,1.0,C4H6O3,1.0,,,,,,,,,,,,, +,ECPC3,10.1038/nmat4462,volume,330.0,Ca+2,0.3,,,,,,,,,,,,,,,C2F6NO4S2-,0.6,,,,,,,,,,,,,,,C3H4O3,1.0,C4H6O3,1.0,,,,,,,,,,,,, +,ECPC3-hightemp,10.1038/nmat4462,volume,500.0,Ca+2,0.3,,,,,,,,,,,,,,,C2F6NO4S2-,0.6,,,,,,,,,,,,,,,C3H4O3,1.0,C4H6O3,1.0,,,,,,,,,,,,, +,RT1,10.1038/nmat5036,volume,300.0,Ca+2,1.5,,,,,,,,,,,,,,,BH4-,3.0,,,,,,,,,,,,,,,C4H8O,1.0,,,,,,,,,,,,,,, +,RT1-hightemp,10.1038/nmat5036,volume,350.0,Ca+2,1.5,,,,,,,,,,,,,,,BH4-,3.0,,,,,,,,,,,,,,,C4H8O,1.0,,,,,,,,,,,,,,, +,aprotic1,10.1149/1.2085455,volume,300.0,Ca+2,0.5,,,,,,,,,,,,,,,ClO4-,1.0,,,,,,,,,,,,,,,C4H6O2,1.0,,,,,,,,,,,,,,, +,aprotic1-hightemp,10.1149/1.2085455,volume,450.0,Ca+2,0.5,,,,,,,,,,,,,,,ClO4-,1.0,,,,,,,,,,,,,,,C4H6O2,1.0,,,,,,,,,,,,,,, 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+,Aqueous-hightemp,10.1021/acsami.9b20129,volume,350.0,Ca+2,2.5,,,,,,,,,,,,,,,NO3-,5.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,pf6,10.1038/s41557-018-0045-4,volume,300.0,Ca+2,0.8,,,,,,,,,,,,,,,F6P-,1.6,,,,,,,,,,,,,,,C4H6O3,1.0,C3H6O3,1.0,,,,,,,,,,,,, +,pf6-hightemp,10.1038/s41557-018-0045-4,volume,370.0,Ca+2,0.8,,,,,,,,,,,,,,,F6P-,1.6,,,,,,,,,,,,,,,C4H6O3,1.0,C3H6O3,1.0,,,,,,,,,,,,, +,WISE,10.1021/acsami.2c04742,mass,300.0,Ca+2,20.0,,,,,,,,,,,,,,,NO3-,40.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,WISE-hightemp,10.1021/acsami.2c04742,mass,350.0,Ca+2,20.0,,,,,,,,,,,,,,,NO3-,40.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,IL,10.1021/acsaem.9b02529,number,300.0,Ca+2,1.0,C6H11N2+,5.5,,,,,,,,,,,,,BF4-,2.0,CF3O3S-,5.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,IL-hightemp,10.1021/acsaem.9b02529,number,450.0,Ca+2,1.0,C6H11N2+,5.5,,,,,,,,,,,,,BF4-,2.0,CF3O3S-,5.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +Zn,Aq-urea,10.1002/adfm.202304791,mass,300.0,Zn+2,2.9,,,,,,,,,,,,,,,ClO4-,5.8,,,,,,,,,,,,,,,H2O,5.0,CH4N2O,2.0,,,,,,,,,,,,, +,Aq-urea-hightemp,10.1002/adfm.202304791,mass,350.0,Zn+2,2.9,,,,,,,,,,,,,,,ClO4-,5.8,,,,,,,,,,,,,,,H2O,5.0,CH4N2O,2.0,,,,,,,,,,,,, +,IL1,10.1021/acsami.6b11098,volume,300.0,Zn+2,0.1,H4N+,2.0,C6H11N2+,0.1,,,,,,,,,,,O4S-2,1.1,F6P-,0.1,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,IL1-hightemp,10.1021/acsami.6b11098,volume,350.0,Zn+2,0.1,H4N+,2.0,C6H11N2+,0.1,,,,,,,,,,,O4S-2,1.1,F6P-,0.1,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,IL2,10.1021/acsami.6b11098,volume,300.0,Zn+2,0.1,H4N+,2.0,C6H11N2+,0.1,,,,,,,,,,,O4S-2,1.1,Cl-,0.1,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,IL2-hightemp,10.1021/acsami.6b11098,volume,350.0,Zn+2,0.1,H4N+,2.0,C6H11N2+,0.1,,,,,,,,,,,O4S-2,1.1,Cl-,0.1,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,IL3,10.1021/acsami.6b11098,volume,300.0,Zn+2,0.1,H4N+,2.0,C6H11N2+,0.1,,,,,,,,,,,O4S-2,1.1,C2F6NO4S2-,0.1,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,IL3-hightemp,10.1021/acsami.6b11098,volume,350.0,Zn+2,0.1,H4N+,2.0,C6H11N2+,0.1,,,,,,,,,,,O4S-2,1.1,C2F6NO4S2-,0.1,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Aqueous1,10.1038/nenergy.2016.39,volume,300.0,Zn+2,2.0,,,,,,,,,,,,,,,O4S-2,2.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Aqueous1-hightemp,10.1038/nenergy.2016.39,volume,350.0,Zn+2,2.0,,,,,,,,,,,,,,,O4S-2,2.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Metaladd1,10.1002/admi.201901358,volume,300.0,Zn+2,0.5,Pb+2,0.1,,,,,,,,,,,,,O4S-2,0.6,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Metaladd1-hightemp,10.1002/admi.201901358,volume,350.0,Zn+2,0.5,Pb+2,0.1,,,,,,,,,,,,,O4S-2,0.6,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Metaladd2,10.1002/admi.201901358,volume,300.0,Zn+2,0.5,Cu+2,0.1,,,,,,,,,,,,,O4S-2,0.6,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Metaladd2-hightemp,10.1002/admi.201901358,volume,350.0,Zn+2,0.5,Cu+2,0.1,,,,,,,,,,,,,O4S-2,0.6,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Metaladd3,10.1002/admi.201901358,volume,300.0,Zn+2,0.5,Ni+2,0.1,,,,,,,,,,,,,O4S-2,0.6,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Metaladd3-hightemp,10.1002/admi.201901358,volume,350.0,Zn+2,0.5,Ni+2,0.1,,,,,,,,,,,,,O4S-2,0.6,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,posolyte,10.1039/C6EE03554J,volume,300.0,Zn+2,7.5,,,,,,,,,,,,,,,I-,10.0,Br-,5.0,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Posolyte-hightemp,10.1039/C6EE03554J,volume,350.0,Zn+2,7.5,,,,,,,,,,,,,,,I-,10.0,Br-,5.0,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Hybrid-WISE,10.1039/D1EE01472B,mass,300.0,Zn+2,0.5,Na+,18.0,,,,,,,,,,,,,ClO4-,19.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Hybrid-WISE,10.1039/D1EE01472B,mass,350.0,Zn+2,0.5,Na+,18.0,,,,,,,,,,,,,ClO4-,19.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Altsalt1,10.1039/C8CC02250J,volume,300.0,Zn+2,3.0,,,,,,,,,,,,,,,C2H3O2-,6.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Altsalt1-hightemp,10.1039/C8CC02250J,volume,350.0,Zn+2,3.0,,,,,,,,,,,,,,,C2H3O2-,6.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Altsalt2,10.1039/C8CC02250J,volume,300.0,Zn+2,3.0,,,,,,,,,,,,,,,NO3-,6.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Altsalt2-hightemp,10.1039/C8CC02250J,volume,350.0,Zn+2,3.0,,,,,,,,,,,,,,,NO3-,6.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Altsalt3,10.1021/jacs.6b05958,volume,300.0,Zn+2,3.0,,,,,,,,,,,,,,,CF3O3S-,6.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Altsalt3-hightemp,10.1021/jacs.6b05958,volume,350.0,Zn+2,3.0,,,,,,,,,,,,,,,CF3O3S-,6.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, +,Nonaq1,10.1002/ente.202000358,volume,350.0,Zn+2,0.5,,,,,,,,,,,,,,,CF3O3S-,1.0,,,,,,,,,,,,,,,C2H3N,1.0,,,,,,,,,,,,,,, +,Nonaq1-hightemp,10.1002/ente.202000358,volume,350.0,Zn+2,0.5,,,,,,,,,,,,,,,CF3O3S-,1.0,,,,,,,,,,,,,,,C2H3N,1.0,,,,,,,,,,,,,,, +,Nonaq2,10.1002/ente.202000358,volume,350.0,Zn+2,0.5,,,,,,,,,,,,,,,C2F6NO4S2-,1.0,,,,,,,,,,,,,,,C2H3N,1.0,,,,,,,,,,,,,,, +,Nonaq2-hightemp,10.1002/ente.202000358,volume,350.0,Zn+2,0.5,,,,,,,,,,,,,,,C2F6NO4S2-,1.0,,,,,,,,,,,,,,,C2H3N,1.0,,,,,,,,,,,,,,, +,Nonaq3,10.1002/adma.201900668,volume,300.0,Zn+2,0.5,,,,,,,,,,,,,,,CF3O3S-,1.0,,,,,,,,,,,,,,,C3H9O4P,1.0,C3H6O3,1.0,,,,,,,,,,,,, +,Nonaq3-hightemp,10.1002/adma.201900668,volume,450.0,Zn+2,0.5,,,,,,,,,,,,,,,CF3O3S-,1.0,,,,,,,,,,,,,,,C3H9O4P,1.0,C3H6O3,1.0,,,,,,,,,,,,, +,Nonaq4,10.1002/adma.201900668,volume,300.0,Zn+2,0.5,,,,,,,,,,,,,,,CF3O3S-,1.0,,,,,,,,,,,,,,,C2H6OS,1.0,,,,,,,,,,,,,,, +,Nonaq4-hightemp,10.1002/adma.201900668,volume,450.0,Zn+2,0.5,,,,,,,,,,,,,,,CF3O3S-,1.0,,,,,,,,,,,,,,,C2H6OS,1.0,,,,,,,,,,,,,,, +,IL4,10.1002/adma.201908121,number,300.0,Zn+2,2.0,C6H11N2+,6.5,,,,,,,,,,,,,BF4-,8.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,IL4-hightemp,10.1002/adma.201908121,number,500.0,Zn+2,2.0,C6H11N2+,6.5,,,,,,,,,,,,,BF4-,8.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,eutectic,10.1002/anie.202206717,volume,300.0,Zn+2,4.5,,,,,,,,,,,,,,,Cl-,9.0,,,,,,,,,,,,,,,C2H6O2,1.0,,,,,,,,,,,,,,, +,Eutectic-hightemp,10.1002/anie.202206717,volume,450.0,Zn+2,4.5,,,,,,,,,,,,,,,Cl-,9.0,,,,,,,,,,,,,,,C2H6O2,1.0,,,,,,,,,,,,,,, +K,Baselne1,10.1002/adfm.201602248,volume,300.0,K+,1.0,,,,,,,,,,,,,,,F6P-,1.0,,,,,,,,,,,,,,,C3H4O3,1.0,C4H6O3,1.0,,,,,,,,,,,,, +,Baseline1-hightemp,10.1002/adfm.201602248,volume,500.0,K+,1.0,,,,,,,,,,,,,,,F6P-,1.0,,,,,,,,,,,,,,,C3H4O3,1.0,C4H6O3,1.0,,,,,,,,,,,,, +,Nonflam1,10.1002/anie.201913174,volume,300.0,K+,0.9,,,,,,,,,,,,,,,F2NO4S2-,0.9,,,,,,,,,,,,,,,C6H15O4P,1.0,,,,,,,,,,,,,,, +,Nonflam1-hightemp,10.1002/anie.201913174,volume,470.0,K+,0.9,,,,,,,,,,,,,,,F2NO4S2-,0.9,,,,,,,,,,,,,,,C6H15O4P,1.0,,,,,,,,,,,,,,, +,Nonflam1-concentrated,10.1002/anie.201913174,volume,300.0,K+,2.0,,,,,,,,,,,,,,,F2NO4S2-,2.0,,,,,,,,,,,,,,,C6H15O4P,1.0,,,,,,,,,,,,,,, +,Glyme1,10.1021/jacs.7b04945,volume,370.0,K+,1.0,,,,,,,,,,,,,,,F6P-,1.0,,,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,Glyme1-hightemp,10.1021/jacs.7b04945,volume,370.0,K+,1.0,,,,,,,,,,,,,,,F6P-,1.0,,,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,Glyme2,10.1021/jacs.7b04945,volume,370.0,K+,1.0,,,,,,,,,,,,,,,F2NO4S2-,1.0,,,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,Glyme2-hightemp,10.1021/jacs.7b04945,volume,370.0,K+,1.0,,,,,,,,,,,,,,,F2NO4S2-,1.0,,,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,Glyme3,10.1021/jacs.7b04945,volume,370.0,K+,1.0,,,,,,,,,,,,,,,C2F6NO4S2-,1.0,,,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,Glyme3-hightemp,10.1021/jacs.7b04945,volume,370.0,K+,1.0,,,,,,,,,,,,,,,C2F6NO4S2-,1.0,,,,,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,, +,Concentrated1,10.1039/C8SC04350G,volume,300.0,K+,5.0,,,,,,,,,,,,,,,C2F6NO4S2-,5.0,,,,,,,,,,,,,,,C6H14O3,1.0,,,,,,,,,,,,,,, +,Concentrated1-hightemp,10.1039/C8SC04350G,volume,400.0,K+,5.0,,,,,,,,,,,,,,,C2F6NO4S2-,5.0,,,,,,,,,,,,,,,C6H14O3,1.0,,,,,,,,,,,,,,, +,FEC,10.1002/ange.201908542,volume,300.0,K+,1.0,,,,,,,,,,,,,,,F2NO4S2-,1.0,,,,,,,,,,,,,,,C3H4O3,19.0,C4H6O3,19.0,C3H3FO3,2.0,,,,,,,,,,, +,FEC-hightemp,10.1002/ange.201908542,volume,500.0,K+,1.0,,,,,,,,,,,,,,,F2NO4S2-,1.0,,,,,,,,,,,,,,,C3H4O3,19.0,C4H6O3,19.0,C3H3FO3,2.0,,,,,,,,,,, +,Bisalt1,10.1021/acsami.9b06156,volume,300.0,K+,0.8,,,,,,,,,,,,,,,F2NO4S2-,0.2,F6P-,0.6,,,,,,,,,,,,,C3H4O3,1.0,C3H6O3,1.0,,,,,,,,,,,,, +,Bisalt1-hightemp,10.1021/acsami.9b06156,volume,370.0,K+,0.8,,,,,,,,,,,,,,,F2NO4S2-,0.2,F6P-,0.6,,,,,,,,,,,,,C3H4O3,1.0,C3H6O3,1.0,,,,,,,,,,,,, +,Molten1,10.1016/j.jpowsour.2008.05.054,number,370.0,K+,1.0,Li+,2.0,Cs+,7.0,,,,,,,,,,,C2F6NO4S2-,10.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,Molten1-hightemp,10.1016/j.jpowsour.2008.05.054,number,500.0,K+,1.0,Li+,2.0,Cs+,7.0,,,,,,,,,,,C2F6NO4S2-,10.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,WISE1,10.1021/acsenergylett.8b00009,mass,300.0,K+,30.0,,,,,,,,,,,,,,,C2H3O2-,30.0,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,, 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+,IL-hightemp,10.1038/nature14340,number,500.0,Al+3,1.1,C6H11N2+,1.0,,,,,,,,,,,,,Cl-,4.3,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +,IL-analogue,10.1039/C6CC09825H,number,300.0,Al+3,1.1,,,,,,,,,,,,,,,Cl-,3.3,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,, +,IL-analogue-hightemp,10.1039/C6CC09825H,number,550.0,Al+3,1.1,,,,,,,,,,,,,,,Cl-,3.3,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,, +,protic-1-minT-lowconc,,volume,328.65000000000003,Hg+2,0.0301408473864664,,,,,,,,,,,,,,,C4BO8-,0.0301408473864664,F6P-,0.0150704236932332,CF3O3S-,0.0150704236932332,,,,,,,,,,,C9H19NO,1.0,,,,,,,,,,,,,,,random +,protic-1-maxT-lowconc,,volume,456.95,Hg+2,0.0301408473864664,,,,,,,,,,,,,,,C4BO8-,0.0301408473864664,F6P-,0.0150704236932332,CF3O3S-,0.0150704236932332,,,,,,,,,,,C9H19NO,1.0,,,,,,,,,,,,,,,random +,protic-1-minT-highconc,,volume,328.65000000000003,Hg+2,0.0640602849700702,,,,,,,,,,,,,,,C4BO8-,0.0640602849700702,F6P-,0.0320301424850351,CF3O3S-,0.0320301424850351,,,,,,,,,,,C9H19NO,1.0,,,,,,,,,,,,,,,random 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+,protic-10-minT-lowconc,,volume,241.52625,Rb+,0.0113028177699249,Mn+2,0.0113028177699249,Ag+2,0.0113028177699249,,,,,,,,,,,C2H5O-,0.0339084533097748,ClO4-,0.0113028177699249,BH4-,0.0113028177699249,,,,,,,,,,,C6H15NO2,3.0,C2H6O2,2.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-10-maxT-lowconc,,volume,408.80875,Rb+,0.0113028177699249,Mn+2,0.0113028177699249,Ag+2,0.0113028177699249,,,,,,,,,,,C2H5O-,0.0339084533097748,ClO4-,0.0113028177699249,BH4-,0.0113028177699249,,,,,,,,,,,C6H15NO2,3.0,C2H6O2,2.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-10-minT-highconc,,volume,241.52625,Rb+,0.0240226068637763,Mn+2,0.0240226068637763,Ag+2,0.0240226068637763,,,,,,,,,,,C2H5O-,0.0720678205913289,ClO4-,0.0240226068637763,BH4-,0.0240226068637763,,,,,,,,,,,C6H15NO2,3.0,C2H6O2,2.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-10-maxT-highconc,,volume,408.80875,Rb+,0.0240226068637763,Mn+2,0.0240226068637763,Ag+2,0.0240226068637763,,,,,,,,,,,C2H5O-,0.0720678205913289,ClO4-,0.0240226068637763,BH4-,0.0240226068637763,,,,,,,,,,,C6H15NO2,3.0,C2H6O2,2.0,C4H11NO,3.0,,,,,,,,,,,random +,aprotic-11-minT-lowconc,,volume,242.064375,Cr+2,0.0301408473864664,,,,,,,,,,,,,,,Cl-,0.0602816947729329,,,,,,,,,,,,,,,C2H3N,1.0,C3H6O3,1.0,CHCl3,2.0,,,,,,,,,,,random +,aprotic-11-maxT-lowconc,,volume,329.27,Cr+2,0.0301408473864664,,,,,,,,,,,,,,,Cl-,0.0602816947729329,,,,,,,,,,,,,,,C2H3N,1.0,C3H6O3,1.0,CHCl3,2.0,,,,,,,,,,,random +,aprotic-11-minT-highconc,,volume,242.064375,Cr+2,0.0640602849700702,,,,,,,,,,,,,,,Cl-,0.1281205699401404,,,,,,,,,,,,,,,C2H3N,1.0,C3H6O3,1.0,CHCl3,2.0,,,,,,,,,,,random +,aprotic-11-maxT-highconc,,volume,329.27,Cr+2,0.0640602849700702,,,,,,,,,,,,,,,Cl-,0.1281205699401404,,,,,,,,,,,,,,,C2H3N,1.0,C3H6O3,1.0,CHCl3,2.0,,,,,,,,,,,random +,protic-12-minT-lowconc,,volume,222.6,Ba+2,0.0150704236932332,Zn+2,0.0150704236932332,,,,,,,,,,,,,C2H5O-,0.0301408473864664,C3H7O-,0.0150704236932332,Cl-,0.0150704236932332,,,,,,,,,,,C6H15NO2,2.0,,,,,,,,,,,,,,,random +,protic-12-maxT-lowconc,,volume,420.85,Ba+2,0.0150704236932332,Zn+2,0.0150704236932332,,,,,,,,,,,,,C2H5O-,0.0301408473864664,C3H7O-,0.0150704236932332,Cl-,0.0150704236932332,,,,,,,,,,,C6H15NO2,2.0,,,,,,,,,,,,,,,random +,protic-12-minT-highconc,,volume,222.6,Ba+2,0.0320301424850351,Zn+2,0.0320301424850351,,,,,,,,,,,,,C2H5O-,0.0640602849700702,C3H7O-,0.0320301424850351,Cl-,0.0320301424850351,,,,,,,,,,,C6H15NO2,2.0,,,,,,,,,,,,,,,random +,protic-12-maxT-highconc,,volume,420.85,Ba+2,0.0320301424850351,Zn+2,0.0320301424850351,,,,,,,,,,,,,C2H5O-,0.0640602849700702,C3H7O-,0.0320301424850351,Cl-,0.0320301424850351,,,,,,,,,,,C6H15NO2,2.0,,,,,,,,,,,,,,,random +,protic-13-minT-lowconc,,volume,227.22,Cr+2,0.0301408473864664,,,,,,,,,,,,,,,F6P-,0.0301408473864664,Br-,0.0150704236932332,F2O2P-,0.0150704236932332,,,,,,,,,,,C6H15NO2,3.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-13-maxT-lowconc,,volume,394.63,Cr+2,0.0301408473864664,,,,,,,,,,,,,,,F6P-,0.0301408473864664,Br-,0.0150704236932332,F2O2P-,0.0150704236932332,,,,,,,,,,,C6H15NO2,3.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-13-minT-highconc,,volume,227.22,Cr+2,0.0640602849700702,,,,,,,,,,,,,,,F6P-,0.0640602849700702,Br-,0.0320301424850351,F2O2P-,0.0320301424850351,,,,,,,,,,,C6H15NO2,3.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-13-maxT-highconc,,volume,394.63,Cr+2,0.0640602849700702,,,,,,,,,,,,,,,F6P-,0.0640602849700702,Br-,0.0320301424850351,F2O2P-,0.0320301424850351,,,,,,,,,,,C6H15NO2,3.0,C4H11NO,2.0,,,,,,,,,,,,,random +,aprotic-14-minT-lowconc,,volume,246.75,Zr+4,0.0150704236932332,Mg+2,0.0150704236932332,,,,,,,,,,,,,C6H2O4-2,0.0301408473864664,C2H5O-,0.0301408473864664,,,,,,,,,,,,,C4H5F3O2,2.0,,,,,,,,,,,,,,,random +,aprotic-14-maxT-lowconc,,volume,332.5,Zr+4,0.0150704236932332,Mg+2,0.0150704236932332,,,,,,,,,,,,,C6H2O4-2,0.0301408473864664,C2H5O-,0.0301408473864664,,,,,,,,,,,,,C4H5F3O2,2.0,,,,,,,,,,,,,,,random +,aprotic-14-minT-highconc,,volume,246.75,Zr+4,0.0320301424850351,Mg+2,0.0320301424850351,,,,,,,,,,,,,C6H2O4-2,0.0640602849700702,C2H5O-,0.0640602849700702,,,,,,,,,,,,,C4H5F3O2,2.0,,,,,,,,,,,,,,,random +,aprotic-14-maxT-highconc,,volume,332.5,Zr+4,0.0320301424850351,Mg+2,0.0320301424850351,,,,,,,,,,,,,C6H2O4-2,0.0640602849700702,C2H5O-,0.0640602849700702,,,,,,,,,,,,,C4H5F3O2,2.0,,,,,,,,,,,,,,,random +,aprotic-15-minT-lowconc,,volume,310.1,Cr+3,0.0226056355398498,,,,,,,,,,,,,,,Cl-,0.0452112710796997,C2F6NO4S2-,0.0226056355398498,,,,,,,,,,,,,C3H7NO-dimethyl,3.0,C6H18N3OP,3.0,C9H19NO,3.0,,,,,,,,,,,random +,aprotic-15-maxT-lowconc,,volume,463.9166666666666,Cr+3,0.0226056355398498,,,,,,,,,,,,,,,Cl-,0.0452112710796997,C2F6NO4S2-,0.0226056355398498,,,,,,,,,,,,,C3H7NO-dimethyl,3.0,C6H18N3OP,3.0,C9H19NO,3.0,,,,,,,,,,,random +,aprotic-15-minT-highconc,,volume,310.1,Cr+3,0.0480452137275526,,,,,,,,,,,,,,,Cl-,0.0960904274551053,C2F6NO4S2-,0.0480452137275526,,,,,,,,,,,,,C3H7NO-dimethyl,3.0,C6H18N3OP,3.0,C9H19NO,3.0,,,,,,,,,,,random +,aprotic-15-maxT-highconc,,volume,463.9166666666666,Cr+3,0.0480452137275526,,,,,,,,,,,,,,,Cl-,0.0960904274551053,C2F6NO4S2-,0.0480452137275526,,,,,,,,,,,,,C3H7NO-dimethyl,3.0,C6H18N3OP,3.0,C9H19NO,3.0,,,,,,,,,,,random +,protic-16-minT-lowconc,,volume,184.17,Na+,0.0150704236932332,Cr+3,0.0150704236932332,,,,,,,,,,,,,BH4-,0.0452112710796997,I-,0.0150704236932332,,,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,protic-16-maxT-lowconc,,volume,320.815,Na+,0.0150704236932332,Cr+3,0.0150704236932332,,,,,,,,,,,,,BH4-,0.0452112710796997,I-,0.0150704236932332,,,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,protic-16-minT-highconc,,volume,184.17,Na+,0.0320301424850351,Cr+3,0.0320301424850351,,,,,,,,,,,,,BH4-,0.0960904274551053,I-,0.0320301424850351,,,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,protic-16-maxT-highconc,,volume,320.815,Na+,0.0320301424850351,Cr+3,0.0320301424850351,,,,,,,,,,,,,BH4-,0.0960904274551053,I-,0.0320301424850351,,,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,aprotic-17-minT-lowconc,,volume,328.65000000000003,Fe+2,0.0150704236932332,Hg+2,0.0150704236932332,,,,,,,,,,,,,C9H18NO-,0.0602816947729329,,,,,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,aprotic-17-maxT-lowconc,,volume,456.95,Fe+2,0.0150704236932332,Hg+2,0.0150704236932332,,,,,,,,,,,,,C9H18NO-,0.0602816947729329,,,,,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,aprotic-17-minT-highconc,,volume,328.65000000000003,Fe+2,0.0320301424850351,Hg+2,0.0320301424850351,,,,,,,,,,,,,C9H18NO-,0.1281205699401404,,,,,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,aprotic-17-maxT-highconc,,volume,456.95,Fe+2,0.0320301424850351,Hg+2,0.0320301424850351,,,,,,,,,,,,,C9H18NO-,0.1281205699401404,,,,,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,protic-18-minT-lowconc,,volume,364.0,Na+,0.0265948653409998,V+3,0.0053189730681999,Cs+,0.0212758922727998,,,,,,,,,,,C2H3O2-,0.0053189730681999,O4S-2,0.0265948653409998,F2O2P-,0.0053189730681999,,,,,,,,,,,C4H11NO,1.0,CH4N2O,2.0,,,,,,,,,,,,,random +,protic-18-maxT-lowconc,,volume,410.7166666666666,Na+,0.0265948653409998,V+3,0.0053189730681999,Cs+,0.0212758922727998,,,,,,,,,,,C2H3O2-,0.0053189730681999,O4S-2,0.0265948653409998,F2O2P-,0.0053189730681999,,,,,,,,,,,C4H11NO,1.0,CH4N2O,2.0,,,,,,,,,,,,,random +,protic-18-minT-highconc,,volume,364.0,Na+,0.0565237808559443,V+3,0.0113047561711888,Cs+,0.0452190246847554,,,,,,,,,,,C2H3O2-,0.0113047561711888,O4S-2,0.0565237808559443,F2O2P-,0.0113047561711888,,,,,,,,,,,C4H11NO,1.0,CH4N2O,2.0,,,,,,,,,,,,,random +,protic-18-maxT-highconc,,volume,410.7166666666666,Na+,0.0565237808559443,V+3,0.0113047561711888,Cs+,0.0452190246847554,,,,,,,,,,,C2H3O2-,0.0113047561711888,O4S-2,0.0565237808559443,F2O2P-,0.0113047561711888,,,,,,,,,,,C4H11NO,1.0,CH4N2O,2.0,,,,,,,,,,,,,random +,aprotic-19-minT-lowconc,,volume,202.88625000000005,Sn+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0301408473864664,OH-,0.0301408473864664,,,,,,,,,,,,,CH3NO2,1.0,CH2Cl2,3.0,,,,,,,,,,,,,random +,aprotic-19-maxT-lowconc,,volume,311.6,Sn+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0301408473864664,OH-,0.0301408473864664,,,,,,,,,,,,,CH3NO2,1.0,CH2Cl2,3.0,,,,,,,,,,,,,random +,aprotic-19-minT-highconc,,volume,202.88625000000005,Sn+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.0640602849700702,OH-,0.0640602849700702,,,,,,,,,,,,,CH3NO2,1.0,CH2Cl2,3.0,,,,,,,,,,,,,random +,aprotic-19-maxT-highconc,,volume,311.6,Sn+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.0640602849700702,OH-,0.0640602849700702,,,,,,,,,,,,,CH3NO2,1.0,CH2Cl2,3.0,,,,,,,,,,,,,random +,protic-20-minT-lowconc,,volume,227.0625,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,F2O2P-,0.0301408473864664,Br-,0.0301408473864664,,,,,,,,,,,,,C3H8O,3.0,C9H19NO,1.0,,,,,,,,,,,,,random +,protic-20-maxT-lowconc,,volume,367.6025,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,F2O2P-,0.0301408473864664,Br-,0.0301408473864664,,,,,,,,,,,,,C3H8O,3.0,C9H19NO,1.0,,,,,,,,,,,,,random +,protic-20-minT-highconc,,volume,227.0625,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,F2O2P-,0.0640602849700702,Br-,0.0640602849700702,,,,,,,,,,,,,C3H8O,3.0,C9H19NO,1.0,,,,,,,,,,,,,random +,protic-20-maxT-highconc,,volume,367.6025,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,F2O2P-,0.0640602849700702,Br-,0.0640602849700702,,,,,,,,,,,,,C3H8O,3.0,C9H19NO,1.0,,,,,,,,,,,,,random +,protic-21-minT-lowconc,,volume,254.625,H3O+,0.0226056355398498,Cd+2,0.0226056355398498,,,,,,,,,,,,,C6H2O4-2,0.0226056355398498,C2H5O-,0.0226056355398498,,,,,,,,,,,,,H2O,2.0,C6H15NO2,2.0,,,,,,,,,,,,,random +,protic-21-maxT-lowconc,,volume,387.6,H3O+,0.0226056355398498,Cd+2,0.0226056355398498,,,,,,,,,,,,,C6H2O4-2,0.0226056355398498,C2H5O-,0.0226056355398498,,,,,,,,,,,,,H2O,2.0,C6H15NO2,2.0,,,,,,,,,,,,,random +,protic-21-minT-highconc,,volume,254.625,H3O+,0.0480452137275526,Cd+2,0.0480452137275526,,,,,,,,,,,,,C6H2O4-2,0.0480452137275526,C2H5O-,0.0480452137275526,,,,,,,,,,,,,H2O,2.0,C6H15NO2,2.0,,,,,,,,,,,,,random +,protic-21-maxT-highconc,,volume,387.6,H3O+,0.0480452137275526,Cd+2,0.0480452137275526,,,,,,,,,,,,,C6H2O4-2,0.0480452137275526,C2H5O-,0.0480452137275526,,,,,,,,,,,,,H2O,2.0,C6H15NO2,2.0,,,,,,,,,,,,,random +,aprotic-22-minT-lowconc,,volume,306.67875,Fe+3,0.0226056355398498,,,,,,,,,,,,,,,C2H3O2-,0.0678169066195496,,,,,,,,,,,,,,,C3H3FO3,1.0,C3H6O3,1.0,,,,,,,,,,,,,random +,aprotic-22-maxT-lowconc,,volume,397.1,Fe+3,0.0226056355398498,,,,,,,,,,,,,,,C2H3O2-,0.0678169066195496,,,,,,,,,,,,,,,C3H3FO3,1.0,C3H6O3,1.0,,,,,,,,,,,,,random +,aprotic-22-minT-highconc,,volume,306.67875,Fe+3,0.0480452137275526,,,,,,,,,,,,,,,C2H3O2-,0.1441356411826579,,,,,,,,,,,,,,,C3H3FO3,1.0,C3H6O3,1.0,,,,,,,,,,,,,random +,aprotic-22-maxT-highconc,,volume,397.1,Fe+3,0.0480452137275526,,,,,,,,,,,,,,,C2H3O2-,0.1441356411826579,,,,,,,,,,,,,,,C3H3FO3,1.0,C3H6O3,1.0,,,,,,,,,,,,,random +,IL-23-minT-lowconc,,volume,300.0,O2V+,0.0904225421593995,Cs+,0.0904225421593995,Cu+2,0.0904225421593995,,,,,,,,,,,BH4-,0.3616901686375994,,,,,,,,,,,,,,,C3H8NO+,1.0,C12H14N2+2,1.0,C4H12NO+,1.0,BF4-,4.0,,,,,,,,,random +,IL-23-maxT-lowconc,,volume,400.0,O2V+,0.0904225421593995,Cs+,0.0904225421593995,Cu+2,0.0904225421593995,,,,,,,,,,,BH4-,0.3616901686375994,,,,,,,,,,,,,,,C3H8NO+,1.0,C12H14N2+2,1.0,C4H12NO+,1.0,BF4-,4.0,,,,,,,,,random +,IL-23-minT-highconc,,volume,300.0,O2V+,0.1921808549102106,Cs+,0.1921808549102106,Cu+2,0.1921808549102106,,,,,,,,,,,BH4-,0.7687234196408456,,,,,,,,,,,,,,,C3H8NO+,1.0,C12H14N2+2,1.0,C4H12NO+,1.0,BF4-,4.0,,,,,,,,,random +,IL-23-maxT-highconc,,volume,400.0,O2V+,0.1921808549102106,Cs+,0.1921808549102106,Cu+2,0.1921808549102106,,,,,,,,,,,BH4-,0.7687234196408456,,,,,,,,,,,,,,,C3H8NO+,1.0,C12H14N2+2,1.0,C4H12NO+,1.0,BF4-,4.0,,,,,,,,,random +,aprotic-24-minT-lowconc,,volume,224.175,Zn+2,0.0180845084318799,Ag+,0.0180845084318799,,,,,,,,,,,,,Cl-,0.0542535252956397,,,,,,,,,,,,,,,C4H10O2,2.0,C3H7NO-methyl,2.0,,,,,,,,,,,,,random +,aprotic-24-maxT-lowconc,,volume,372.4,Zn+2,0.0180845084318799,Ag+,0.0180845084318799,,,,,,,,,,,,,Cl-,0.0542535252956397,,,,,,,,,,,,,,,C4H10O2,2.0,C3H7NO-methyl,2.0,,,,,,,,,,,,,random +,aprotic-24-minT-highconc,,volume,224.175,Zn+2,0.0384361709820421,Ag+,0.0384361709820421,,,,,,,,,,,,,Cl-,0.1153085129461263,,,,,,,,,,,,,,,C4H10O2,2.0,C3H7NO-methyl,2.0,,,,,,,,,,,,,random +,aprotic-24-maxT-highconc,,volume,372.4,Zn+2,0.0384361709820421,Ag+,0.0384361709820421,,,,,,,,,,,,,Cl-,0.1153085129461263,,,,,,,,,,,,,,,C4H10O2,2.0,C3H7NO-methyl,2.0,,,,,,,,,,,,,random +,aq-25-minT-lowconc,,volume,286.65000000000003,Mn+2,0.0322937650569283,,,,,,,,,,,,,,,C4BO8-,0.0322937650569283,BF4-,0.019376259034157,CO3-2,0.0064587530113856,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-25-maxT-lowconc,,volume,354.35,Mn+2,0.0322937650569283,,,,,,,,,,,,,,,C4BO8-,0.0322937650569283,BF4-,0.019376259034157,CO3-2,0.0064587530113856,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-25-minT-highconc,,volume,286.65000000000003,Mn+2,0.0686360196107895,,,,,,,,,,,,,,,C4BO8-,0.0686360196107895,BF4-,0.0411816117664737,CO3-2,0.0137272039221579,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-25-maxT-highconc,,volume,354.35,Mn+2,0.0686360196107895,,,,,,,,,,,,,,,C4BO8-,0.0686360196107895,BF4-,0.0411816117664737,CO3-2,0.0137272039221579,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-26-minT-lowconc,,volume,258.52750000000003,Ti+,0.0452112710796997,,,,,,,,,,,,,,,F6P-,0.0452112710796997,,,,,,,,,,,,,,,C6H15NO2,2.0,C2H6O2,3.0,H2O,1.0,,,,,,,,,,,random +,protic-26-maxT-lowconc,,volume,422.7341666666667,Ti+,0.0452112710796997,,,,,,,,,,,,,,,F6P-,0.0452112710796997,,,,,,,,,,,,,,,C6H15NO2,2.0,C2H6O2,3.0,H2O,1.0,,,,,,,,,,,random +,protic-26-minT-highconc,,volume,258.52750000000003,Ti+,0.0960904274551053,,,,,,,,,,,,,,,F6P-,0.0960904274551053,,,,,,,,,,,,,,,C6H15NO2,2.0,C2H6O2,3.0,H2O,1.0,,,,,,,,,,,random +,protic-26-maxT-highconc,,volume,422.7341666666667,Ti+,0.0960904274551053,,,,,,,,,,,,,,,F6P-,0.0960904274551053,,,,,,,,,,,,,,,C6H15NO2,2.0,C2H6O2,3.0,H2O,1.0,,,,,,,,,,,random +,aprotic-27-minT-lowconc,,volume,324.45,Pd+2,0.0226056355398498,Ba+2,0.0226056355398498,,,,,,,,,,,,,BH4-,0.0226056355398498,O4P-3,0.0226056355398498,,,,,,,,,,,,,C3H3FO3,2.0,,,,,,,,,,,,,,,random +,aprotic-27-maxT-lowconc,,volume,449.35,Pd+2,0.0226056355398498,Ba+2,0.0226056355398498,,,,,,,,,,,,,BH4-,0.0226056355398498,O4P-3,0.0226056355398498,,,,,,,,,,,,,C3H3FO3,2.0,,,,,,,,,,,,,,,random +,aprotic-27-minT-highconc,,volume,324.45,Pd+2,0.0480452137275526,Ba+2,0.0480452137275526,,,,,,,,,,,,,BH4-,0.0480452137275526,O4P-3,0.0480452137275526,,,,,,,,,,,,,C3H3FO3,2.0,,,,,,,,,,,,,,,random +,aprotic-27-maxT-highconc,,volume,449.35,Pd+2,0.0480452137275526,Ba+2,0.0480452137275526,,,,,,,,,,,,,BH4-,0.0480452137275526,O4P-3,0.0480452137275526,,,,,,,,,,,,,C3H3FO3,2.0,,,,,,,,,,,,,,,random +,MS-28-minT,,number,1000.0,Li+,1.0,,,,,,,,,,,,,,,Br-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-29-minT-lowconc,,volume,205.84200000000004,Fe+3,0.0113028177699249,Ti+,0.0113028177699249,Sr+2,0.0113028177699249,,,,,,,,,,,F2NO4S2-,0.0339084533097748,O4S-2,0.0113028177699249,Cl-,0.0113028177699249,,,,,,,,,,,CH3OH,3.0,C3H9O4P,2.0,,,,,,,,,,,,,random +,aprotic-29-maxT-lowconc,,volume,371.089,Fe+3,0.0113028177699249,Ti+,0.0113028177699249,Sr+2,0.0113028177699249,,,,,,,,,,,F2NO4S2-,0.0339084533097748,O4S-2,0.0113028177699249,Cl-,0.0113028177699249,,,,,,,,,,,CH3OH,3.0,C3H9O4P,2.0,,,,,,,,,,,,,random +,aprotic-29-minT-highconc,,volume,205.84200000000004,Fe+3,0.0240226068637763,Ti+,0.0240226068637763,Sr+2,0.0240226068637763,,,,,,,,,,,F2NO4S2-,0.0720678205913289,O4S-2,0.0240226068637763,Cl-,0.0240226068637763,,,,,,,,,,,CH3OH,3.0,C3H9O4P,2.0,,,,,,,,,,,,,random +,aprotic-29-maxT-highconc,,volume,371.089,Fe+3,0.0240226068637763,Ti+,0.0240226068637763,Sr+2,0.0240226068637763,,,,,,,,,,,F2NO4S2-,0.0720678205913289,O4S-2,0.0240226068637763,Cl-,0.0240226068637763,,,,,,,,,,,CH3OH,3.0,C3H9O4P,2.0,,,,,,,,,,,,,random +,aprotic-30-minT-lowconc,,volume,253.89,Y+3,0.0100469491288221,Fe+2,0.0100469491288221,Be+2,0.0100469491288221,,,,,,,,,,,AsF6-,0.0502347456441108,O4S-2,0.0100469491288221,,,,,,,,,,,,,C3H7NO-dimethyl,3.0,C4H8O,2.0,,,,,,,,,,,,,random +,aprotic-30-maxT-lowconc,,volume,401.85,Y+3,0.0100469491288221,Fe+2,0.0100469491288221,Be+2,0.0100469491288221,,,,,,,,,,,AsF6-,0.0502347456441108,O4S-2,0.0100469491288221,,,,,,,,,,,,,C3H7NO-dimethyl,3.0,C4H8O,2.0,,,,,,,,,,,,,random +,aprotic-30-minT-highconc,,volume,253.89,Y+3,0.0213534283233567,Fe+2,0.0213534283233567,Be+2,0.0213534283233567,,,,,,,,,,,AsF6-,0.1067671416167836,O4S-2,0.0213534283233567,,,,,,,,,,,,,C3H7NO-dimethyl,3.0,C4H8O,2.0,,,,,,,,,,,,,random +,aprotic-30-maxT-highconc,,volume,401.85,Y+3,0.0213534283233567,Fe+2,0.0213534283233567,Be+2,0.0213534283233567,,,,,,,,,,,AsF6-,0.1067671416167836,O4S-2,0.0213534283233567,,,,,,,,,,,,,C3H7NO-dimethyl,3.0,C4H8O,2.0,,,,,,,,,,,,,random +,aprotic-31-minT-lowconc,,volume,234.22875,Zr+4,0.0075352118466166,In+3,0.0075352118466166,Fe+2,0.0075352118466166,,,,,,,,,,,F-,0.0376760592330831,ClO4-,0.0301408473864664,,,,,,,,,,,,,CH3OH,2.0,C4H5N,1.0,C2H6OS,1.0,,,,,,,,,,,random +,aprotic-31-maxT-lowconc,,volume,366.0825,Zr+4,0.0075352118466166,In+3,0.0075352118466166,Fe+2,0.0075352118466166,,,,,,,,,,,F-,0.0376760592330831,ClO4-,0.0301408473864664,,,,,,,,,,,,,CH3OH,2.0,C4H5N,1.0,C2H6OS,1.0,,,,,,,,,,,random +,aprotic-31-minT-highconc,,volume,234.22875,Zr+4,0.0160150712425175,In+3,0.0160150712425175,Fe+2,0.0160150712425175,,,,,,,,,,,F-,0.0800753562125877,ClO4-,0.0640602849700702,,,,,,,,,,,,,CH3OH,2.0,C4H5N,1.0,C2H6OS,1.0,,,,,,,,,,,random +,aprotic-31-maxT-highconc,,volume,366.0825,Zr+4,0.0160150712425175,In+3,0.0160150712425175,Fe+2,0.0160150712425175,,,,,,,,,,,F-,0.0800753562125877,ClO4-,0.0640602849700702,,,,,,,,,,,,,CH3OH,2.0,C4H5N,1.0,C2H6OS,1.0,,,,,,,,,,,random +,protic-32-minT-lowconc,,volume,305.235,Cr+2,0.0100469491288221,Sn+2,0.0100469491288221,Ag+2,0.0100469491288221,,,,,,,,,,,Cl-,0.0602816947729329,,,,,,,,,,,,,,,CH3OH,3.0,CH4N2O,3.0,,,,,,,,,,,,,random +,protic-32-maxT-lowconc,,volume,375.5825,Cr+2,0.0100469491288221,Sn+2,0.0100469491288221,Ag+2,0.0100469491288221,,,,,,,,,,,Cl-,0.0602816947729329,,,,,,,,,,,,,,,CH3OH,3.0,CH4N2O,3.0,,,,,,,,,,,,,random +,protic-32-minT-highconc,,volume,305.235,Cr+2,0.0213534283233567,Sn+2,0.0213534283233567,Ag+2,0.0213534283233567,,,,,,,,,,,Cl-,0.1281205699401404,,,,,,,,,,,,,,,CH3OH,3.0,CH4N2O,3.0,,,,,,,,,,,,,random +,protic-32-maxT-highconc,,volume,375.5825,Cr+2,0.0213534283233567,Sn+2,0.0213534283233567,Ag+2,0.0213534283233567,,,,,,,,,,,Cl-,0.1281205699401404,,,,,,,,,,,,,,,CH3OH,3.0,CH4N2O,3.0,,,,,,,,,,,,,random +,aq-33-minT-lowconc,,volume,286.65000000000003,Fe+2,0.0322937650569283,,,,,,,,,,,,,,,Cl-,0.0322937650569283,C4BO8-,0.019376259034157,C6H2O4-2,0.0064587530113856,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-33-maxT-lowconc,,volume,354.35,Fe+2,0.0322937650569283,,,,,,,,,,,,,,,Cl-,0.0322937650569283,C4BO8-,0.019376259034157,C6H2O4-2,0.0064587530113856,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-33-minT-highconc,,volume,286.65000000000003,Fe+2,0.0686360196107895,,,,,,,,,,,,,,,Cl-,0.0686360196107895,C4BO8-,0.0411816117664737,C6H2O4-2,0.0137272039221579,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-33-maxT-highconc,,volume,354.35,Fe+2,0.0686360196107895,,,,,,,,,,,,,,,Cl-,0.0686360196107895,C4BO8-,0.0411816117664737,C6H2O4-2,0.0137272039221579,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aprotic-34-minT-lowconc,,volume,280.4375,Pt+2,0.0150704236932332,Be+2,0.0150704236932332,,,,,,,,,,,,,C4H6F3O2-,0.0452112710796997,C2H5O-,0.0150704236932332,,,,,,,,,,,,,C2H6OS,3.0,C2H3N,1.0,C4H5N,2.0,,,,,,,,,,,random +,aprotic-34-maxT-lowconc,,volume,403.5916666666667,Pt+2,0.0150704236932332,Be+2,0.0150704236932332,,,,,,,,,,,,,C4H6F3O2-,0.0452112710796997,C2H5O-,0.0150704236932332,,,,,,,,,,,,,C2H6OS,3.0,C2H3N,1.0,C4H5N,2.0,,,,,,,,,,,random +,aprotic-34-minT-highconc,,volume,280.4375,Pt+2,0.0320301424850351,Be+2,0.0320301424850351,,,,,,,,,,,,,C4H6F3O2-,0.0960904274551053,C2H5O-,0.0320301424850351,,,,,,,,,,,,,C2H6OS,3.0,C2H3N,1.0,C4H5N,2.0,,,,,,,,,,,random +,aprotic-34-maxT-highconc,,volume,403.5916666666667,Pt+2,0.0320301424850351,Be+2,0.0320301424850351,,,,,,,,,,,,,C4H6F3O2-,0.0960904274551053,C2H5O-,0.0320301424850351,,,,,,,,,,,,,C2H6OS,3.0,C2H3N,1.0,C4H5N,2.0,,,,,,,,,,,random +,protic-35-minT-lowconc,,volume,391.3875,Mg+2,0.0100469491288221,Fe+2,0.0100469491288221,Cr+2,0.0100469491288221,,,,,,,,,,,CH3O-,0.0401877965152886,C2F6NO4S2-,0.0100469491288221,AsF6-,0.0100469491288221,,,,,,,,,,,CH4N2O,3.0,H2O,1.0,,,,,,,,,,,,,random +,protic-35-maxT-lowconc,,volume,411.35,Mg+2,0.0100469491288221,Fe+2,0.0100469491288221,Cr+2,0.0100469491288221,,,,,,,,,,,CH3O-,0.0401877965152886,C2F6NO4S2-,0.0100469491288221,AsF6-,0.0100469491288221,,,,,,,,,,,CH4N2O,3.0,H2O,1.0,,,,,,,,,,,,,random +,protic-35-minT-highconc,,volume,391.3875,Mg+2,0.0213534283233567,Fe+2,0.0213534283233567,Cr+2,0.0213534283233567,,,,,,,,,,,CH3O-,0.0854137132934269,C2F6NO4S2-,0.0213534283233567,AsF6-,0.0213534283233567,,,,,,,,,,,CH4N2O,3.0,H2O,1.0,,,,,,,,,,,,,random +,protic-35-maxT-highconc,,volume,411.35,Mg+2,0.0213534283233567,Fe+2,0.0213534283233567,Cr+2,0.0213534283233567,,,,,,,,,,,CH3O-,0.0854137132934269,C2F6NO4S2-,0.0213534283233567,AsF6-,0.0213534283233567,,,,,,,,,,,CH4N2O,3.0,H2O,1.0,,,,,,,,,,,,,random +,aprotic-36-minT-lowconc,,volume,228.6375,Ti+,0.0129175060227713,Sn+2,0.0129175060227713,Mg+2,0.0129175060227713,,,,,,,,,,,CHO3-,0.0258350120455427,CO3-2,0.0129175060227713,Br-,0.0129175060227713,,,,,,,,,,,C3H6O,2.0,C3H7NO-methyl,3.0,C4H5N,3.0,,,,,,,,,,,random +,aprotic-36-maxT-lowconc,,volume,373.825,Ti+,0.0129175060227713,Sn+2,0.0129175060227713,Mg+2,0.0129175060227713,,,,,,,,,,,CHO3-,0.0258350120455427,CO3-2,0.0129175060227713,Br-,0.0129175060227713,,,,,,,,,,,C3H6O,2.0,C3H7NO-methyl,3.0,C4H5N,3.0,,,,,,,,,,,random +,aprotic-36-minT-highconc,,volume,228.6375,Ti+,0.0274544078443158,Sn+2,0.0274544078443158,Mg+2,0.0274544078443158,,,,,,,,,,,CHO3-,0.0549088156886316,CO3-2,0.0274544078443158,Br-,0.0274544078443158,,,,,,,,,,,C3H6O,2.0,C3H7NO-methyl,3.0,C4H5N,3.0,,,,,,,,,,,random +,aprotic-36-maxT-highconc,,volume,373.825,Ti+,0.0274544078443158,Sn+2,0.0274544078443158,Mg+2,0.0274544078443158,,,,,,,,,,,CHO3-,0.0549088156886316,CO3-2,0.0274544078443158,Br-,0.0274544078443158,,,,,,,,,,,C3H6O,2.0,C3H7NO-methyl,3.0,C4H5N,3.0,,,,,,,,,,,random +,MS-37-minT,,number,1000.0,Fe+3,1.0,Be+2,2.0,,,,,,,,,,,,,O4S-2,1.0,CO3-2,1.0,O4P-3,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-38-minT-lowconc,,volume,166.95000000000002,V+2,0.0301408473864664,,,,,,,,,,,,,,,CH3O-,0.0301408473864664,C2F6NO4S2-,0.0150704236932332,OH-,0.0150704236932332,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-38-maxT-lowconc,,volume,333.45,V+2,0.0301408473864664,,,,,,,,,,,,,,,CH3O-,0.0301408473864664,C2F6NO4S2-,0.0150704236932332,OH-,0.0150704236932332,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-38-minT-highconc,,volume,166.95000000000002,V+2,0.0640602849700702,,,,,,,,,,,,,,,CH3O-,0.0640602849700702,C2F6NO4S2-,0.0320301424850351,OH-,0.0320301424850351,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-38-maxT-highconc,,volume,333.45,V+2,0.0640602849700702,,,,,,,,,,,,,,,CH3O-,0.0640602849700702,C2F6NO4S2-,0.0320301424850351,OH-,0.0320301424850351,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-39-minT-lowconc,,volume,292.95,H3O+,0.0361690168637598,Cs+,0.0180845084318799,,,,,,,,,,,,,OH-,0.0180845084318799,O4S-2,0.0180845084318799,,,,,,,,,,,,,C4H11NO,2.0,C9H19NO,3.0,,,,,,,,,,,,,random +,protic-39-maxT-lowconc,,volume,422.75,H3O+,0.0361690168637598,Cs+,0.0180845084318799,,,,,,,,,,,,,OH-,0.0180845084318799,O4S-2,0.0180845084318799,,,,,,,,,,,,,C4H11NO,2.0,C9H19NO,3.0,,,,,,,,,,,,,random +,protic-39-minT-highconc,,volume,292.95,H3O+,0.0768723419640842,Cs+,0.0384361709820421,,,,,,,,,,,,,OH-,0.0384361709820421,O4S-2,0.0384361709820421,,,,,,,,,,,,,C4H11NO,2.0,C9H19NO,3.0,,,,,,,,,,,,,random +,protic-39-maxT-highconc,,volume,422.75,H3O+,0.0768723419640842,Cs+,0.0384361709820421,,,,,,,,,,,,,OH-,0.0384361709820421,O4S-2,0.0384361709820421,,,,,,,,,,,,,C4H11NO,2.0,C9H19NO,3.0,,,,,,,,,,,,,random +,protic-40-minT-lowconc,,volume,166.95000000000002,Fe+3,0.0129175060227713,Sn+2,0.0129175060227713,,,,,,,,,,,,,C2H5O-,0.0645875301138567,,,,,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-40-maxT-lowconc,,volume,333.45,Fe+3,0.0129175060227713,Sn+2,0.0129175060227713,,,,,,,,,,,,,C2H5O-,0.0645875301138567,,,,,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-40-minT-highconc,,volume,166.95000000000002,Fe+3,0.0274544078443158,Sn+2,0.0274544078443158,,,,,,,,,,,,,C2H5O-,0.137272039221579,,,,,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-40-maxT-highconc,,volume,333.45,Fe+3,0.0274544078443158,Sn+2,0.0274544078443158,,,,,,,,,,,,,C2H5O-,0.137272039221579,,,,,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,aprotic-41-minT-lowconc,,volume,263.55,Ni+2,0.0301408473864664,,,,,,,,,,,,,,,C9H18NO-,0.0301408473864664,C3H7O-,0.0150704236932332,F6P-,0.0150704236932332,,,,,,,,,,,C6H14O3,2.0,C3H7NO-dimethyl,2.0,,,,,,,,,,,,,random +,aprotic-41-maxT-lowconc,,volume,434.15,Ni+2,0.0301408473864664,,,,,,,,,,,,,,,C9H18NO-,0.0301408473864664,C3H7O-,0.0150704236932332,F6P-,0.0150704236932332,,,,,,,,,,,C6H14O3,2.0,C3H7NO-dimethyl,2.0,,,,,,,,,,,,,random +,aprotic-41-minT-highconc,,volume,263.55,Ni+2,0.0640602849700702,,,,,,,,,,,,,,,C9H18NO-,0.0640602849700702,C3H7O-,0.0320301424850351,F6P-,0.0320301424850351,,,,,,,,,,,C6H14O3,2.0,C3H7NO-dimethyl,2.0,,,,,,,,,,,,,random +,aprotic-41-maxT-highconc,,volume,434.15,Ni+2,0.0640602849700702,,,,,,,,,,,,,,,C9H18NO-,0.0640602849700702,C3H7O-,0.0320301424850351,F6P-,0.0320301424850351,,,,,,,,,,,C6H14O3,2.0,C3H7NO-dimethyl,2.0,,,,,,,,,,,,,random +,IL-42-minT-lowconc,,volume,300.0,Al+3,0.0226056355398498,,,,,,,,,,,,,,,OH-,0.0678169066195496,,,,,,,,,,,,,,,C9H18NO+,1.0,C8H18N+,1.0,CHO3-,2.0,,,,,,,,,,,random +,IL-42-maxT-lowconc,,volume,400.0,Al+3,0.0226056355398498,,,,,,,,,,,,,,,OH-,0.0678169066195496,,,,,,,,,,,,,,,C9H18NO+,1.0,C8H18N+,1.0,CHO3-,2.0,,,,,,,,,,,random +,IL-42-minT-highconc,,volume,300.0,Al+3,0.0480452137275526,,,,,,,,,,,,,,,OH-,0.1441356411826579,,,,,,,,,,,,,,,C9H18NO+,1.0,C8H18N+,1.0,CHO3-,2.0,,,,,,,,,,,random +,IL-42-maxT-highconc,,volume,400.0,Al+3,0.0480452137275526,,,,,,,,,,,,,,,OH-,0.1441356411826579,,,,,,,,,,,,,,,C9H18NO+,1.0,C8H18N+,1.0,CHO3-,2.0,,,,,,,,,,,random +,aprotic-43-minT-lowconc,,volume,253.1025,Fe+3,0.0129175060227713,Pb+2,0.0129175060227713,,,,,,,,,,,,,CH3O-,0.0516700240910854,C4BO8-,0.0129175060227713,,,,,,,,,,,,,C2H4Br2,1.0,C3H9O4P,3.0,,,,,,,,,,,,,random +,aprotic-43-maxT-lowconc,,volume,431.3,Fe+3,0.0129175060227713,Pb+2,0.0129175060227713,,,,,,,,,,,,,CH3O-,0.0516700240910854,C4BO8-,0.0129175060227713,,,,,,,,,,,,,C2H4Br2,1.0,C3H9O4P,3.0,,,,,,,,,,,,,random +,aprotic-43-minT-highconc,,volume,253.1025,Fe+3,0.0274544078443158,Pb+2,0.0274544078443158,,,,,,,,,,,,,CH3O-,0.1098176313772632,C4BO8-,0.0274544078443158,,,,,,,,,,,,,C2H4Br2,1.0,C3H9O4P,3.0,,,,,,,,,,,,,random +,aprotic-43-maxT-highconc,,volume,431.3,Fe+3,0.0274544078443158,Pb+2,0.0274544078443158,,,,,,,,,,,,,CH3O-,0.1098176313772632,C4BO8-,0.0274544078443158,,,,,,,,,,,,,C2H4Br2,1.0,C3H9O4P,3.0,,,,,,,,,,,,,random +,aprotic-44-minT-lowconc,,volume,237.09,Zr+4,0.0301408473864664,,,,,,,,,,,,,,,C2H4O2-2,0.0602816947729329,,,,,,,,,,,,,,,CH3NO2,2.0,C4H8O2,1.0,,,,,,,,,,,,,random +,aprotic-44-maxT-lowconc,,volume,347.8583333333333,Zr+4,0.0301408473864664,,,,,,,,,,,,,,,C2H4O2-2,0.0602816947729329,,,,,,,,,,,,,,,CH3NO2,2.0,C4H8O2,1.0,,,,,,,,,,,,,random +,aprotic-44-minT-highconc,,volume,237.09,Zr+4,0.0640602849700702,,,,,,,,,,,,,,,C2H4O2-2,0.1281205699401404,,,,,,,,,,,,,,,CH3NO2,2.0,C4H8O2,1.0,,,,,,,,,,,,,random +,aprotic-44-maxT-highconc,,volume,347.8583333333333,Zr+4,0.0640602849700702,,,,,,,,,,,,,,,C2H4O2-2,0.1281205699401404,,,,,,,,,,,,,,,CH3NO2,2.0,C4H8O2,1.0,,,,,,,,,,,,,random +,IL-45-minT-lowconc,,volume,300.0,Rb+,0.27126762647819846,,,,,,,,,,,,,,,C6H2O4-2,0.0904225421593995,CF3O3S-,0.0904225421593995,,,,,,,,,,,,,C6H11N2+,1.0,C3H8NO+,1.0,C8H18N+,1.0,F2NO4S2-,3.0,,,,,,,,,random +,IL-45-maxT-lowconc,,volume,400.0,Rb+,0.27126762647819846,,,,,,,,,,,,,,,C6H2O4-2,0.0904225421593995,CF3O3S-,0.0904225421593995,,,,,,,,,,,,,C6H11N2+,1.0,C3H8NO+,1.0,C8H18N+,1.0,F2NO4S2-,3.0,,,,,,,,,random +,IL-45-minT-highconc,,volume,300.0,Rb+,0.5765425647306318,,,,,,,,,,,,,,,C6H2O4-2,0.1921808549102106,CF3O3S-,0.1921808549102106,,,,,,,,,,,,,C6H11N2+,1.0,C3H8NO+,1.0,C8H18N+,1.0,F2NO4S2-,3.0,,,,,,,,,random +,IL-45-maxT-highconc,,volume,400.0,Rb+,0.5765425647306318,,,,,,,,,,,,,,,C6H2O4-2,0.1921808549102106,CF3O3S-,0.1921808549102106,,,,,,,,,,,,,C6H11N2+,1.0,C3H8NO+,1.0,C8H18N+,1.0,F2NO4S2-,3.0,,,,,,,,,random +,protic-46-minT-lowconc,,volume,286.65000000000003,Rb+,0.0516700240910854,,,,,,,,,,,,,,,F-,0.0129175060227713,O4S-2,0.0129175060227713,I-,0.0129175060227713,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-46-maxT-lowconc,,volume,354.35,Rb+,0.0516700240910854,,,,,,,,,,,,,,,F-,0.0129175060227713,O4S-2,0.0129175060227713,I-,0.0129175060227713,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-46-minT-highconc,,volume,286.65000000000003,Rb+,0.1098176313772632,,,,,,,,,,,,,,,F-,0.0274544078443158,O4S-2,0.0274544078443158,I-,0.0274544078443158,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-46-maxT-highconc,,volume,354.35,Rb+,0.1098176313772632,,,,,,,,,,,,,,,F-,0.0274544078443158,O4S-2,0.0274544078443158,I-,0.0274544078443158,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,IL-47-minT-lowconc,,volume,300.0,Cs+,0.0282570444248123,Rb+,0.0226056355398498,Hg+2,0.0056514088849624,,,,,,,,,,,O4S-2,0.0282570444248123,OH-,0.0056514088849624,,,,,,,,,,,,,C16H36P+,1.0,C8H20NO+,1.0,C9H20N+pyro,1.0,AsF6-,3.0,,,,,,,,,random +,IL-47-maxT-lowconc,,volume,400.0,Cs+,0.0282570444248123,Rb+,0.0226056355398498,Hg+2,0.0056514088849624,,,,,,,,,,,O4S-2,0.0282570444248123,OH-,0.0056514088849624,,,,,,,,,,,,,C16H36P+,1.0,C8H20NO+,1.0,C9H20N+pyro,1.0,AsF6-,3.0,,,,,,,,,random +,IL-47-minT-highconc,,volume,300.0,Cs+,0.0600565171594408,Rb+,0.0480452137275526,Hg+2,0.0120113034318881,,,,,,,,,,,O4S-2,0.0600565171594408,OH-,0.0120113034318881,,,,,,,,,,,,,C16H36P+,1.0,C8H20NO+,1.0,C9H20N+pyro,1.0,AsF6-,3.0,,,,,,,,,random +,IL-47-maxT-highconc,,volume,400.0,Cs+,0.0600565171594408,Rb+,0.0480452137275526,Hg+2,0.0120113034318881,,,,,,,,,,,O4S-2,0.0600565171594408,OH-,0.0120113034318881,,,,,,,,,,,,,C16H36P+,1.0,C8H20NO+,1.0,C9H20N+pyro,1.0,AsF6-,3.0,,,,,,,,,random +,protic-48-minT-lowconc,,volume,273.105,Tl+3,0.0258350120455427,,,,,,,,,,,,,,,C6H2O4-2,0.0129175060227713,BF4-,0.038752518068314,C2F6NO4S2-,0.0129175060227713,,,,,,,,,,,C2H6O2,1.0,,,,,,,,,,,,,,,random +,protic-48-maxT-lowconc,,volume,446.785,Tl+3,0.0258350120455427,,,,,,,,,,,,,,,C6H2O4-2,0.0129175060227713,BF4-,0.038752518068314,C2F6NO4S2-,0.0129175060227713,,,,,,,,,,,C2H6O2,1.0,,,,,,,,,,,,,,,random +,protic-48-minT-highconc,,volume,273.105,Tl+3,0.0549088156886316,,,,,,,,,,,,,,,C6H2O4-2,0.0274544078443158,BF4-,0.0823632235329474,C2F6NO4S2-,0.0274544078443158,,,,,,,,,,,C2H6O2,1.0,,,,,,,,,,,,,,,random +,protic-48-maxT-highconc,,volume,446.785,Tl+3,0.0549088156886316,,,,,,,,,,,,,,,C6H2O4-2,0.0274544078443158,BF4-,0.0823632235329474,C2F6NO4S2-,0.0274544078443158,,,,,,,,,,,C2H6O2,1.0,,,,,,,,,,,,,,,random +,protic-49-minT-lowconc,,volume,285.18000000000006,Ag+,0.0090422542159399,Al+3,0.0090422542159399,Y+3,0.0090422542159399,,,,,,,,,,,OH-,0.0632957795115796,,,,,,,,,,,,,,,C2H6O,2.0,CH4N2O,2.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-49-maxT-lowconc,,volume,379.81,Ag+,0.0090422542159399,Al+3,0.0090422542159399,Y+3,0.0090422542159399,,,,,,,,,,,OH-,0.0632957795115796,,,,,,,,,,,,,,,C2H6O,2.0,CH4N2O,2.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-49-minT-highconc,,volume,285.18000000000006,Ag+,0.019218085491021,Al+3,0.019218085491021,Y+3,0.019218085491021,,,,,,,,,,,OH-,0.1345265984371474,,,,,,,,,,,,,,,C2H6O,2.0,CH4N2O,2.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-49-maxT-highconc,,volume,379.81,Ag+,0.019218085491021,Al+3,0.019218085491021,Y+3,0.019218085491021,,,,,,,,,,,OH-,0.1345265984371474,,,,,,,,,,,,,,,C2H6O,2.0,CH4N2O,2.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-50-minT-lowconc,,volume,166.95000000000002,Zn+2,0.0180845084318799,Cd+2,0.0180845084318799,,,,,,,,,,,,,C9H18NO-,0.0180845084318799,C6H2O4-2,0.0180845084318799,C2F6NO4S2-,0.0180845084318799,,,,,,,,,,,C2H6O,3.0,,,,,,,,,,,,,,,random +,protic-50-maxT-lowconc,,volume,333.45,Zn+2,0.0180845084318799,Cd+2,0.0180845084318799,,,,,,,,,,,,,C9H18NO-,0.0180845084318799,C6H2O4-2,0.0180845084318799,C2F6NO4S2-,0.0180845084318799,,,,,,,,,,,C2H6O,3.0,,,,,,,,,,,,,,,random +,protic-50-minT-highconc,,volume,166.95000000000002,Zn+2,0.0384361709820421,Cd+2,0.0384361709820421,,,,,,,,,,,,,C9H18NO-,0.0384361709820421,C6H2O4-2,0.0384361709820421,C2F6NO4S2-,0.0384361709820421,,,,,,,,,,,C2H6O,3.0,,,,,,,,,,,,,,,random +,protic-50-maxT-highconc,,volume,333.45,Zn+2,0.0384361709820421,Cd+2,0.0384361709820421,,,,,,,,,,,,,C9H18NO-,0.0384361709820421,C6H2O4-2,0.0384361709820421,C2F6NO4S2-,0.0384361709820421,,,,,,,,,,,C2H6O,3.0,,,,,,,,,,,,,,,random +,aprotic-51-minT-lowconc,,volume,222.81,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,OH-,0.0602816947729329,,,,,,,,,,,,,,,C6H14O3,3.0,C6H15O4P,2.0,,,,,,,,,,,,,random +,aprotic-51-maxT-lowconc,,volume,433.39,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,OH-,0.0602816947729329,,,,,,,,,,,,,,,C6H14O3,3.0,C6H15O4P,2.0,,,,,,,,,,,,,random +,aprotic-51-minT-highconc,,volume,222.81,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,OH-,0.1281205699401404,,,,,,,,,,,,,,,C6H14O3,3.0,C6H15O4P,2.0,,,,,,,,,,,,,random +,aprotic-51-maxT-highconc,,volume,433.39,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,OH-,0.1281205699401404,,,,,,,,,,,,,,,C6H14O3,3.0,C6H15O4P,2.0,,,,,,,,,,,,,random +,aprotic-52-minT-lowconc,,volume,290.325,Pd+2,0.0129175060227713,Cr+3,0.0129175060227713,,,,,,,,,,,,,Cl-,0.0645875301138567,,,,,,,,,,,,,,,CH3NO2,1.0,C3H3FO3,1.0,,,,,,,,,,,,,random +,aprotic-52-maxT-lowconc,,volume,402.42,Pd+2,0.0129175060227713,Cr+3,0.0129175060227713,,,,,,,,,,,,,Cl-,0.0645875301138567,,,,,,,,,,,,,,,CH3NO2,1.0,C3H3FO3,1.0,,,,,,,,,,,,,random +,aprotic-52-minT-highconc,,volume,290.325,Pd+2,0.0274544078443158,Cr+3,0.0274544078443158,,,,,,,,,,,,,Cl-,0.137272039221579,,,,,,,,,,,,,,,CH3NO2,1.0,C3H3FO3,1.0,,,,,,,,,,,,,random +,aprotic-52-maxT-highconc,,volume,402.42,Pd+2,0.0274544078443158,Cr+3,0.0274544078443158,,,,,,,,,,,,,Cl-,0.137272039221579,,,,,,,,,,,,,,,CH3NO2,1.0,C3H3FO3,1.0,,,,,,,,,,,,,random +,aprotic-53-minT-lowconc,,volume,275.919,Co+2,0.0113028177699249,Na+,0.0113028177699249,Be+2,0.0113028177699249,,,,,,,,,,,NO3-,0.0565140888496246,,,,,,,,,,,,,,,CHBr3,3.0,C4H5F3O2,2.0,,,,,,,,,,,,,random +,aprotic-53-maxT-lowconc,,volume,373.825,Co+2,0.0113028177699249,Na+,0.0113028177699249,Be+2,0.0113028177699249,,,,,,,,,,,NO3-,0.0565140888496246,,,,,,,,,,,,,,,CHBr3,3.0,C4H5F3O2,2.0,,,,,,,,,,,,,random +,aprotic-53-minT-highconc,,volume,275.919,Co+2,0.0240226068637763,Na+,0.0240226068637763,Be+2,0.0240226068637763,,,,,,,,,,,NO3-,0.1201130343188816,,,,,,,,,,,,,,,CHBr3,3.0,C4H5F3O2,2.0,,,,,,,,,,,,,random +,aprotic-53-maxT-highconc,,volume,373.825,Co+2,0.0240226068637763,Na+,0.0240226068637763,Be+2,0.0240226068637763,,,,,,,,,,,NO3-,0.1201130343188816,,,,,,,,,,,,,,,CHBr3,3.0,C4H5F3O2,2.0,,,,,,,,,,,,,random 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+,protic-55-maxT-lowconc,,volume,354.35,Cd+2,0.0301408473864664,,,,,,,,,,,,,,,C2F6NO4S2-,0.0301408473864664,C9H18NO-,0.0150704236932332,Br-,0.0150704236932332,,,,,,,,,,,H2O,2.0,,,,,,,,,,,,,,,random +,protic-55-minT-highconc,,volume,286.65000000000003,Cd+2,0.0640602849700702,,,,,,,,,,,,,,,C2F6NO4S2-,0.0640602849700702,C9H18NO-,0.0320301424850351,Br-,0.0320301424850351,,,,,,,,,,,H2O,2.0,,,,,,,,,,,,,,,random +,protic-55-maxT-highconc,,volume,354.35,Cd+2,0.0640602849700702,,,,,,,,,,,,,,,C2F6NO4S2-,0.0640602849700702,C9H18NO-,0.0320301424850351,Br-,0.0320301424850351,,,,,,,,,,,H2O,2.0,,,,,,,,,,,,,,,random +,protic-56-minT-lowconc,,volume,284.2875,Y+3,0.0226056355398498,,,,,,,,,,,,,,,C2H5O-,0.0226056355398498,OH-,0.0226056355398498,C4H6F3O2-,0.0226056355398498,,,,,,,,,,,H2O,1.0,C9H19NO,2.0,C3H8O,1.0,,,,,,,,,,,random 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+,aprotic-57-maxT-lowconc,,volume,388.93,Cr+3,0.0100469491288221,Hf+4,0.0100469491288221,,,,,,,,,,,,,F6P-,0.0502347456441108,F2NO4S2-,0.0200938982576443,,,,,,,,,,,,,CH3NO2,1.0,C3H8O3S,2.0,,,,,,,,,,,,,random +,aprotic-57-minT-highconc,,volume,269.5,Cr+3,0.0213534283233567,Hf+4,0.0213534283233567,,,,,,,,,,,,,F6P-,0.1067671416167836,F2NO4S2-,0.0427068566467134,,,,,,,,,,,,,CH3NO2,1.0,C3H8O3S,2.0,,,,,,,,,,,,,random +,aprotic-57-maxT-highconc,,volume,388.93,Cr+3,0.0213534283233567,Hf+4,0.0213534283233567,,,,,,,,,,,,,F6P-,0.1067671416167836,F2NO4S2-,0.0427068566467134,,,,,,,,,,,,,CH3NO2,1.0,C3H8O3S,2.0,,,,,,,,,,,,,random +,protic-58-minT-lowconc,,volume,234.15,Sr+2,0.0301408473864664,,,,,,,,,,,,,,,OH-,0.0602816947729329,,,,,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-58-maxT-lowconc,,volume,355.3,Sr+2,0.0301408473864664,,,,,,,,,,,,,,,OH-,0.0602816947729329,,,,,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-58-minT-highconc,,volume,234.15,Sr+2,0.0640602849700702,,,,,,,,,,,,,,,OH-,0.1281205699401404,,,,,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-58-maxT-highconc,,volume,355.3,Sr+2,0.0640602849700702,,,,,,,,,,,,,,,OH-,0.1281205699401404,,,,,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-59-minT-lowconc,,volume,426.3,Cs+,0.0150704236932332,Hf+4,0.0150704236932332,,,,,,,,,,,,,F-,0.0452112710796997,CO3-2,0.0150704236932332,,,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-59-maxT-lowconc,,volume,430.35,Cs+,0.0150704236932332,Hf+4,0.0150704236932332,,,,,,,,,,,,,F-,0.0452112710796997,CO3-2,0.0150704236932332,,,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-59-minT-highconc,,volume,426.3,Cs+,0.0320301424850351,Hf+4,0.0320301424850351,,,,,,,,,,,,,F-,0.0960904274551053,CO3-2,0.0320301424850351,,,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-59-maxT-highconc,,volume,430.35,Cs+,0.0320301424850351,Hf+4,0.0320301424850351,,,,,,,,,,,,,F-,0.0960904274551053,CO3-2,0.0320301424850351,,,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,IL-60-minT-lowconc,,volume,300.0,Ca+2,0.0150704236932332,Sr+2,0.0150704236932332,,,,,,,,,,,,,BF4-,0.0452112710796997,NO3-,0.0150704236932332,,,,,,,,,,,,,C11H24N+,1.0,F2NO4S2-,1.0,,,,,,,,,,,,,random +,IL-60-maxT-lowconc,,volume,400.0,Ca+2,0.0150704236932332,Sr+2,0.0150704236932332,,,,,,,,,,,,,BF4-,0.0452112710796997,NO3-,0.0150704236932332,,,,,,,,,,,,,C11H24N+,1.0,F2NO4S2-,1.0,,,,,,,,,,,,,random +,IL-60-minT-highconc,,volume,300.0,Ca+2,0.0320301424850351,Sr+2,0.0320301424850351,,,,,,,,,,,,,BF4-,0.0960904274551053,NO3-,0.0320301424850351,,,,,,,,,,,,,C11H24N+,1.0,F2NO4S2-,1.0,,,,,,,,,,,,,random +,IL-60-maxT-highconc,,volume,400.0,Ca+2,0.0320301424850351,Sr+2,0.0320301424850351,,,,,,,,,,,,,BF4-,0.0960904274551053,NO3-,0.0320301424850351,,,,,,,,,,,,,C11H24N+,1.0,F2NO4S2-,1.0,,,,,,,,,,,,,random +,aprotic-61-minT-lowconc,,volume,246.435,Sn+2,0.0301408473864664,,,,,,,,,,,,,,,Cl-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Cl2-ethane,3.0,C5H5N,3.0,,,,,,,,,,,,,random +,aprotic-61-maxT-lowconc,,volume,353.495,Sn+2,0.0301408473864664,,,,,,,,,,,,,,,Cl-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Cl2-ethane,3.0,C5H5N,3.0,,,,,,,,,,,,,random +,aprotic-61-minT-highconc,,volume,246.435,Sn+2,0.0640602849700702,,,,,,,,,,,,,,,Cl-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Cl2-ethane,3.0,C5H5N,3.0,,,,,,,,,,,,,random +,aprotic-61-maxT-highconc,,volume,353.495,Sn+2,0.0640602849700702,,,,,,,,,,,,,,,Cl-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Cl2-ethane,3.0,C5H5N,3.0,,,,,,,,,,,,,random +,protic-62-minT-lowconc,,volume,286.65000000000003,Cr+3,0.0150704236932332,Cu+,0.0150704236932332,,,,,,,,,,,,,F6P-,0.0301408473864664,F2O2P-,0.0150704236932332,BF4-,0.0150704236932332,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-62-maxT-lowconc,,volume,354.35,Cr+3,0.0150704236932332,Cu+,0.0150704236932332,,,,,,,,,,,,,F6P-,0.0301408473864664,F2O2P-,0.0150704236932332,BF4-,0.0150704236932332,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-62-minT-highconc,,volume,286.65000000000003,Cr+3,0.0320301424850351,Cu+,0.0320301424850351,,,,,,,,,,,,,F6P-,0.0640602849700702,F2O2P-,0.0320301424850351,BF4-,0.0320301424850351,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-62-maxT-highconc,,volume,354.35,Cr+3,0.0320301424850351,Cu+,0.0320301424850351,,,,,,,,,,,,,F6P-,0.0640602849700702,F2O2P-,0.0320301424850351,BF4-,0.0320301424850351,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,IL-63-minT-lowconc,,volume,300.0,Ca+2,0.0180845084318799,Pt+2,0.0361690168637598,,,,,,,,,,,,,O4P-3,0.0361690168637598,,,,,,,,,,,,,,,C4H12NO+,3.0,NO3-,1.0,AsF6-,1.0,C4H6F3O2-,1.0,,,,,,,,,random +,IL-63-maxT-lowconc,,volume,400.0,Ca+2,0.0180845084318799,Pt+2,0.0361690168637598,,,,,,,,,,,,,O4P-3,0.0361690168637598,,,,,,,,,,,,,,,C4H12NO+,3.0,NO3-,1.0,AsF6-,1.0,C4H6F3O2-,1.0,,,,,,,,,random +,IL-63-minT-highconc,,volume,300.0,Ca+2,0.0384361709820421,Pt+2,0.0768723419640842,,,,,,,,,,,,,O4P-3,0.0768723419640842,,,,,,,,,,,,,,,C4H12NO+,3.0,NO3-,1.0,AsF6-,1.0,C4H6F3O2-,1.0,,,,,,,,,random +,IL-63-maxT-highconc,,volume,400.0,Ca+2,0.0384361709820421,Pt+2,0.0768723419640842,,,,,,,,,,,,,O4P-3,0.0768723419640842,,,,,,,,,,,,,,,C4H12NO+,3.0,NO3-,1.0,AsF6-,1.0,C4H6F3O2-,1.0,,,,,,,,,random +,protic-64-minT-lowconc,,volume,250.635,H4N+,0.0452112710796997,,,,,,,,,,,,,,,CF3O3S-,0.0226056355398498,NO3-,0.0226056355398498,,,,,,,,,,,,,C2H6O2,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-64-maxT-lowconc,,volume,396.5616666666666,H4N+,0.0452112710796997,,,,,,,,,,,,,,,CF3O3S-,0.0226056355398498,NO3-,0.0226056355398498,,,,,,,,,,,,,C2H6O2,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-64-minT-highconc,,volume,250.635,H4N+,0.0960904274551053,,,,,,,,,,,,,,,CF3O3S-,0.0480452137275526,NO3-,0.0480452137275526,,,,,,,,,,,,,C2H6O2,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-64-maxT-highconc,,volume,396.5616666666666,H4N+,0.0960904274551053,,,,,,,,,,,,,,,CF3O3S-,0.0480452137275526,NO3-,0.0480452137275526,,,,,,,,,,,,,C2H6O2,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,aprotic-65-minT-lowconc,,volume,268.065,Zr+4,0.0180845084318799,,,,,,,,,,,,,,,C9H18NO-,0.0361690168637598,C2H3O2-,0.0180845084318799,Br-,0.0180845084318799,,,,,,,,,,,CHBr3,1.0,CHCl3,3.0,C3H4O3,2.0,,,,,,,,,,,random +,aprotic-65-maxT-lowconc,,volume,390.6241666666666,Zr+4,0.0180845084318799,,,,,,,,,,,,,,,C9H18NO-,0.0361690168637598,C2H3O2-,0.0180845084318799,Br-,0.0180845084318799,,,,,,,,,,,CHBr3,1.0,CHCl3,3.0,C3H4O3,2.0,,,,,,,,,,,random +,aprotic-65-minT-highconc,,volume,268.065,Zr+4,0.0384361709820421,,,,,,,,,,,,,,,C9H18NO-,0.0768723419640842,C2H3O2-,0.0384361709820421,Br-,0.0384361709820421,,,,,,,,,,,CHBr3,1.0,CHCl3,3.0,C3H4O3,2.0,,,,,,,,,,,random +,aprotic-65-maxT-highconc,,volume,390.6241666666666,Zr+4,0.0384361709820421,,,,,,,,,,,,,,,C9H18NO-,0.0768723419640842,C2H3O2-,0.0384361709820421,Br-,0.0384361709820421,,,,,,,,,,,CHBr3,1.0,CHCl3,3.0,C3H4O3,2.0,,,,,,,,,,,random +,aprotic-66-minT-lowconc,,volume,248.85,Ba+2,0.0322937650569283,,,,,,,,,,,,,,,BH4-,0.0322937650569283,C6H2O4-2,0.0064587530113856,NO3-,0.019376259034157,,,,,,,,,,,CH3NO2,2.0,C3H9O4P,1.0,C4H5F3O2,2.0,,,,,,,,,,,random +,aprotic-66-maxT-lowconc,,volume,364.496,Ba+2,0.0322937650569283,,,,,,,,,,,,,,,BH4-,0.0322937650569283,C6H2O4-2,0.0064587530113856,NO3-,0.019376259034157,,,,,,,,,,,CH3NO2,2.0,C3H9O4P,1.0,C4H5F3O2,2.0,,,,,,,,,,,random +,aprotic-66-minT-highconc,,volume,248.85,Ba+2,0.0686360196107895,,,,,,,,,,,,,,,BH4-,0.0686360196107895,C6H2O4-2,0.0137272039221579,NO3-,0.0411816117664737,,,,,,,,,,,CH3NO2,2.0,C3H9O4P,1.0,C4H5F3O2,2.0,,,,,,,,,,,random +,aprotic-66-maxT-highconc,,volume,364.496,Ba+2,0.0686360196107895,,,,,,,,,,,,,,,BH4-,0.0686360196107895,C6H2O4-2,0.0137272039221579,NO3-,0.0411816117664737,,,,,,,,,,,CH3NO2,2.0,C3H9O4P,1.0,C4H5F3O2,2.0,,,,,,,,,,,random +,protic-67-minT-lowconc,,volume,189.21,Cu+2,0.0113028177699249,Hg+2,0.0113028177699249,K+,0.0113028177699249,,,,,,,,,,,C2H5O-,0.0452112710796997,C3H7O-,0.0113028177699249,,,,,,,,,,,,,C6H15NO2,2.0,C2H6O,3.0,,,,,,,,,,,,,random +,protic-67-maxT-lowconc,,volume,368.41,Cu+2,0.0113028177699249,Hg+2,0.0113028177699249,K+,0.0113028177699249,,,,,,,,,,,C2H5O-,0.0452112710796997,C3H7O-,0.0113028177699249,,,,,,,,,,,,,C6H15NO2,2.0,C2H6O,3.0,,,,,,,,,,,,,random +,protic-67-minT-highconc,,volume,189.21,Cu+2,0.0240226068637763,Hg+2,0.0240226068637763,K+,0.0240226068637763,,,,,,,,,,,C2H5O-,0.0960904274551053,C3H7O-,0.0240226068637763,,,,,,,,,,,,,C6H15NO2,2.0,C2H6O,3.0,,,,,,,,,,,,,random +,protic-67-maxT-highconc,,volume,368.41,Cu+2,0.0240226068637763,Hg+2,0.0240226068637763,K+,0.0240226068637763,,,,,,,,,,,C2H5O-,0.0960904274551053,C3H7O-,0.0240226068637763,,,,,,,,,,,,,C6H15NO2,2.0,C2H6O,3.0,,,,,,,,,,,,,random +,protic-68-minT-lowconc,,volume,307.65000000000003,Cu+2,0.0129175060227713,Tl+3,0.0129175060227713,,,,,,,,,,,,,C4BO8-,0.0645875301138567,,,,,,,,,,,,,,,C9H19NO,3.0,H2O,3.0,,,,,,,,,,,,,random +,protic-68-maxT-lowconc,,volume,405.65,Cu+2,0.0129175060227713,Tl+3,0.0129175060227713,,,,,,,,,,,,,C4BO8-,0.0645875301138567,,,,,,,,,,,,,,,C9H19NO,3.0,H2O,3.0,,,,,,,,,,,,,random +,protic-68-minT-highconc,,volume,307.65000000000003,Cu+2,0.0274544078443158,Tl+3,0.0274544078443158,,,,,,,,,,,,,C4BO8-,0.137272039221579,,,,,,,,,,,,,,,C9H19NO,3.0,H2O,3.0,,,,,,,,,,,,,random +,protic-68-maxT-highconc,,volume,405.65,Cu+2,0.0274544078443158,Tl+3,0.0274544078443158,,,,,,,,,,,,,C4BO8-,0.137272039221579,,,,,,,,,,,,,,,C9H19NO,3.0,H2O,3.0,,,,,,,,,,,,,random +,protic-69-minT-lowconc,,volume,365.022,Zn+2,0.0361690168637598,,,,,,,,,,,,,,,C2F6NO4S2-,0.0361690168637598,CO3-2,0.0180845084318799,,,,,,,,,,,,,CH4N2O,3.0,C2H6O2,2.0,,,,,,,,,,,,,random +,protic-69-maxT-lowconc,,volume,436.924,Zn+2,0.0361690168637598,,,,,,,,,,,,,,,C2F6NO4S2-,0.0361690168637598,CO3-2,0.0180845084318799,,,,,,,,,,,,,CH4N2O,3.0,C2H6O2,2.0,,,,,,,,,,,,,random +,protic-69-minT-highconc,,volume,365.022,Zn+2,0.0768723419640842,,,,,,,,,,,,,,,C2F6NO4S2-,0.0768723419640842,CO3-2,0.0384361709820421,,,,,,,,,,,,,CH4N2O,3.0,C2H6O2,2.0,,,,,,,,,,,,,random +,protic-69-maxT-highconc,,volume,436.924,Zn+2,0.0768723419640842,,,,,,,,,,,,,,,C2F6NO4S2-,0.0768723419640842,CO3-2,0.0384361709820421,,,,,,,,,,,,,CH4N2O,3.0,C2H6O2,2.0,,,,,,,,,,,,,random +,protic-70-minT-lowconc,,volume,199.02,Ca+2,0.0322937650569283,,,,,,,,,,,,,,,O4S-2,0.0064587530113856,I-,0.0322937650569283,C2H3O2-,0.019376259034157,,,,,,,,,,,CH3OH,2.0,C6H15NO2,2.0,C3H8O,3.0,,,,,,,,,,,random +,protic-70-maxT-lowconc,,volume,356.6842857142857,Ca+2,0.0322937650569283,,,,,,,,,,,,,,,O4S-2,0.0064587530113856,I-,0.0322937650569283,C2H3O2-,0.019376259034157,,,,,,,,,,,CH3OH,2.0,C6H15NO2,2.0,C3H8O,3.0,,,,,,,,,,,random +,protic-70-minT-highconc,,volume,199.02,Ca+2,0.0686360196107895,,,,,,,,,,,,,,,O4S-2,0.0137272039221579,I-,0.0686360196107895,C2H3O2-,0.0411816117664737,,,,,,,,,,,CH3OH,2.0,C6H15NO2,2.0,C3H8O,3.0,,,,,,,,,,,random +,protic-70-maxT-highconc,,volume,356.6842857142857,Ca+2,0.0686360196107895,,,,,,,,,,,,,,,O4S-2,0.0137272039221579,I-,0.0686360196107895,C2H3O2-,0.0411816117664737,,,,,,,,,,,CH3OH,2.0,C6H15NO2,2.0,C3H8O,3.0,,,,,,,,,,,random +,aprotic-71-minT-lowconc,,volume,235.41,Rb+,0.0565140888496246,,,,,,,,,,,,,,,CH3O-,0.0113028177699249,C2H4O2-2,0.0113028177699249,O4S-2,0.0113028177699249,,,,,,,,,,,C4H6O3,2.0,,,,,,,,,,,,,,,random +,aprotic-71-maxT-lowconc,,volume,489.25,Rb+,0.0565140888496246,,,,,,,,,,,,,,,CH3O-,0.0113028177699249,C2H4O2-2,0.0113028177699249,O4S-2,0.0113028177699249,,,,,,,,,,,C4H6O3,2.0,,,,,,,,,,,,,,,random +,aprotic-71-minT-highconc,,volume,235.41,Rb+,0.1201130343188816,,,,,,,,,,,,,,,CH3O-,0.0240226068637763,C2H4O2-2,0.0240226068637763,O4S-2,0.0240226068637763,,,,,,,,,,,C4H6O3,2.0,,,,,,,,,,,,,,,random +,aprotic-71-maxT-highconc,,volume,489.25,Rb+,0.1201130343188816,,,,,,,,,,,,,,,CH3O-,0.0240226068637763,C2H4O2-2,0.0240226068637763,O4S-2,0.0240226068637763,,,,,,,,,,,C4H6O3,2.0,,,,,,,,,,,,,,,random +,protic-72-minT-lowconc,,volume,188.685,H3O+,0.0452112710796997,,,,,,,,,,,,,,,ClO4-,0.0226056355398498,AsF6-,0.0226056355398498,,,,,,,,,,,,,C3H8O,2.0,CH3OH,2.0,,,,,,,,,,,,,random +,protic-72-maxT-lowconc,,volume,329.31749999999994,H3O+,0.0452112710796997,,,,,,,,,,,,,,,ClO4-,0.0226056355398498,AsF6-,0.0226056355398498,,,,,,,,,,,,,C3H8O,2.0,CH3OH,2.0,,,,,,,,,,,,,random +,protic-72-minT-highconc,,volume,188.685,H3O+,0.0960904274551053,,,,,,,,,,,,,,,ClO4-,0.0480452137275526,AsF6-,0.0480452137275526,,,,,,,,,,,,,C3H8O,2.0,CH3OH,2.0,,,,,,,,,,,,,random +,protic-72-maxT-highconc,,volume,329.31749999999994,H3O+,0.0960904274551053,,,,,,,,,,,,,,,ClO4-,0.0480452137275526,AsF6-,0.0480452137275526,,,,,,,,,,,,,C3H8O,2.0,CH3OH,2.0,,,,,,,,,,,,,random +,protic-73-minT-lowconc,,volume,286.65000000000003,H3O+,0.0452112710796997,Mn+2,0.0113028177699249,,,,,,,,,,,,,CO3-2,0.0113028177699249,CH3O-,0.0113028177699249,O4P-3,0.0113028177699249,,,,,,,,,,,H2O,2.0,,,,,,,,,,,,,,,random +,protic-73-maxT-lowconc,,volume,354.35,H3O+,0.0452112710796997,Mn+2,0.0113028177699249,,,,,,,,,,,,,CO3-2,0.0113028177699249,CH3O-,0.0113028177699249,O4P-3,0.0113028177699249,,,,,,,,,,,H2O,2.0,,,,,,,,,,,,,,,random +,protic-73-minT-highconc,,volume,286.65000000000003,H3O+,0.0960904274551053,Mn+2,0.0240226068637763,,,,,,,,,,,,,CO3-2,0.0240226068637763,CH3O-,0.0240226068637763,O4P-3,0.0240226068637763,,,,,,,,,,,H2O,2.0,,,,,,,,,,,,,,,random +,protic-73-maxT-highconc,,volume,354.35,H3O+,0.0960904274551053,Mn+2,0.0240226068637763,,,,,,,,,,,,,CO3-2,0.0240226068637763,CH3O-,0.0240226068637763,O4P-3,0.0240226068637763,,,,,,,,,,,H2O,2.0,,,,,,,,,,,,,,,random +,protic-74-minT-lowconc,,volume,290.5,H4N+,0.0226056355398498,Pd+2,0.0226056355398498,,,,,,,,,,,,,BH4-,0.0226056355398498,CO3-2,0.0226056355398498,,,,,,,,,,,,,C6H15NO2,2.0,CH4N2O,1.0,,,,,,,,,,,,,random +,protic-74-maxT-lowconc,,volume,424.01666666666665,H4N+,0.0226056355398498,Pd+2,0.0226056355398498,,,,,,,,,,,,,BH4-,0.0226056355398498,CO3-2,0.0226056355398498,,,,,,,,,,,,,C6H15NO2,2.0,CH4N2O,1.0,,,,,,,,,,,,,random +,protic-74-minT-highconc,,volume,290.5,H4N+,0.0480452137275526,Pd+2,0.0480452137275526,,,,,,,,,,,,,BH4-,0.0480452137275526,CO3-2,0.0480452137275526,,,,,,,,,,,,,C6H15NO2,2.0,CH4N2O,1.0,,,,,,,,,,,,,random +,protic-74-maxT-highconc,,volume,424.01666666666665,H4N+,0.0480452137275526,Pd+2,0.0480452137275526,,,,,,,,,,,,,BH4-,0.0480452137275526,CO3-2,0.0480452137275526,,,,,,,,,,,,,C6H15NO2,2.0,CH4N2O,1.0,,,,,,,,,,,,,random +,aprotic-75-minT-lowconc,,volume,185.535,Cr+3,0.0361690168637598,,,,,,,,,,,,,,,C6H2O4-2,0.0180845084318799,O4P-3,0.0180845084318799,F2O2P-,0.0180845084318799,,,,,,,,,,,C3H6O,2.0,CH3OH,2.0,,,,,,,,,,,,,random +,aprotic-75-maxT-lowconc,,volume,316.6825,Cr+3,0.0361690168637598,,,,,,,,,,,,,,,C6H2O4-2,0.0180845084318799,O4P-3,0.0180845084318799,F2O2P-,0.0180845084318799,,,,,,,,,,,C3H6O,2.0,CH3OH,2.0,,,,,,,,,,,,,random +,aprotic-75-minT-highconc,,volume,185.535,Cr+3,0.0768723419640842,,,,,,,,,,,,,,,C6H2O4-2,0.0384361709820421,O4P-3,0.0384361709820421,F2O2P-,0.0384361709820421,,,,,,,,,,,C3H6O,2.0,CH3OH,2.0,,,,,,,,,,,,,random +,aprotic-75-maxT-highconc,,volume,316.6825,Cr+3,0.0768723419640842,,,,,,,,,,,,,,,C6H2O4-2,0.0384361709820421,O4P-3,0.0384361709820421,F2O2P-,0.0384361709820421,,,,,,,,,,,C3H6O,2.0,CH3OH,2.0,,,,,,,,,,,,,random +,MS-76-maxT,,number,1300.0,OV+2,1.0,,,,,,,,,,,,,,,Cl-,2.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-77-minT,,number,1000.0,Cu+,1.0,,,,,,,,,,,,,,,ClO4-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-78-minT-lowconc,,volume,286.65000000000003,Cr+3,0.0129175060227713,Hg+2,0.0129175060227713,,,,,,,,,,,,,Br-,0.0645875301138567,,,,,,,,,,,,,,,H2O,3.0,,,,,,,,,,,,,,,random +,protic-78-maxT-lowconc,,volume,354.35,Cr+3,0.0129175060227713,Hg+2,0.0129175060227713,,,,,,,,,,,,,Br-,0.0645875301138567,,,,,,,,,,,,,,,H2O,3.0,,,,,,,,,,,,,,,random +,protic-78-minT-highconc,,volume,286.65000000000003,Cr+3,0.0274544078443158,Hg+2,0.0274544078443158,,,,,,,,,,,,,Br-,0.137272039221579,,,,,,,,,,,,,,,H2O,3.0,,,,,,,,,,,,,,,random +,protic-78-maxT-highconc,,volume,354.35,Cr+3,0.0274544078443158,Hg+2,0.0274544078443158,,,,,,,,,,,,,Br-,0.137272039221579,,,,,,,,,,,,,,,H2O,3.0,,,,,,,,,,,,,,,random +,MS-79-minT,,number,1000.0,Li+,1.0,V+2,1.0,,,,,,,,,,,,,CO3-2,1.0,F-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-80-minT-lowconc,,volume,328.65000000000003,V+2,0.0150704236932332,Co+2,0.0150704236932332,,,,,,,,,,,,,F6P-,0.0301408473864664,CH3O-,0.0150704236932332,F2O2P-,0.0150704236932332,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,protic-80-maxT-lowconc,,volume,456.95,V+2,0.0150704236932332,Co+2,0.0150704236932332,,,,,,,,,,,,,F6P-,0.0301408473864664,CH3O-,0.0150704236932332,F2O2P-,0.0150704236932332,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,protic-80-minT-highconc,,volume,328.65000000000003,V+2,0.0320301424850351,Co+2,0.0320301424850351,,,,,,,,,,,,,F6P-,0.0640602849700702,CH3O-,0.0320301424850351,F2O2P-,0.0320301424850351,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,protic-80-maxT-highconc,,volume,456.95,V+2,0.0320301424850351,Co+2,0.0320301424850351,,,,,,,,,,,,,F6P-,0.0640602849700702,CH3O-,0.0320301424850351,F2O2P-,0.0320301424850351,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,IL-81-minT-lowconc,,volume,300.0,Zn+2,0.180845084318799,,,,,,,,,,,,,,,C2H3O2-,0.180845084318799,CH3O-,0.0904225421593995,ClO4-,0.0904225421593995,,,,,,,,,,,C8H18N+,1.0,F6P-,1.0,,,,,,,,,,,,,random +,IL-81-maxT-lowconc,,volume,400.0,Zn+2,0.180845084318799,,,,,,,,,,,,,,,C2H3O2-,0.180845084318799,CH3O-,0.0904225421593995,ClO4-,0.0904225421593995,,,,,,,,,,,C8H18N+,1.0,F6P-,1.0,,,,,,,,,,,,,random +,IL-81-minT-highconc,,volume,300.0,Zn+2,0.3843617098204212,,,,,,,,,,,,,,,C2H3O2-,0.3843617098204212,CH3O-,0.1921808549102106,ClO4-,0.1921808549102106,,,,,,,,,,,C8H18N+,1.0,F6P-,1.0,,,,,,,,,,,,,random +,IL-81-maxT-highconc,,volume,400.0,Zn+2,0.3843617098204212,,,,,,,,,,,,,,,C2H3O2-,0.3843617098204212,CH3O-,0.1921808549102106,ClO4-,0.1921808549102106,,,,,,,,,,,C8H18N+,1.0,F6P-,1.0,,,,,,,,,,,,,random +,protic-82-minT-lowconc,,volume,273.105,Cr+2,0.0150704236932332,Cu+2,0.0150704236932332,,,,,,,,,,,,,C2H5O-,0.0602816947729329,,,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-82-maxT-lowconc,,volume,446.785,Cr+2,0.0150704236932332,Cu+2,0.0150704236932332,,,,,,,,,,,,,C2H5O-,0.0602816947729329,,,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-82-minT-highconc,,volume,273.105,Cr+2,0.0320301424850351,Cu+2,0.0320301424850351,,,,,,,,,,,,,C2H5O-,0.1281205699401404,,,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-82-maxT-highconc,,volume,446.785,Cr+2,0.0320301424850351,Cu+2,0.0320301424850351,,,,,,,,,,,,,C2H5O-,0.1281205699401404,,,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,aprotic-83-minT-lowconc,,volume,170.1,Ba+2,0.0180845084318799,Mn+2,0.0180845084318799,,,,,,,,,,,,,C3H7O-,0.0180845084318799,I-,0.0180845084318799,C6H2O4-2,0.0180845084318799,,,,,,,,,,,C4H7N,3.0,,,,,,,,,,,,,,,random +,aprotic-83-maxT-lowconc,,volume,371.45,Ba+2,0.0180845084318799,Mn+2,0.0180845084318799,,,,,,,,,,,,,C3H7O-,0.0180845084318799,I-,0.0180845084318799,C6H2O4-2,0.0180845084318799,,,,,,,,,,,C4H7N,3.0,,,,,,,,,,,,,,,random +,aprotic-83-minT-highconc,,volume,170.1,Ba+2,0.0384361709820421,Mn+2,0.0384361709820421,,,,,,,,,,,,,C3H7O-,0.0384361709820421,I-,0.0384361709820421,C6H2O4-2,0.0384361709820421,,,,,,,,,,,C4H7N,3.0,,,,,,,,,,,,,,,random +,aprotic-83-maxT-highconc,,volume,371.45,Ba+2,0.0384361709820421,Mn+2,0.0384361709820421,,,,,,,,,,,,,C3H7O-,0.0384361709820421,I-,0.0384361709820421,C6H2O4-2,0.0384361709820421,,,,,,,,,,,C4H7N,3.0,,,,,,,,,,,,,,,random +,aprotic-84-minT-lowconc,,volume,247.8,Na+,0.0090422542159399,Ag+2,0.0090422542159399,Hf+4,0.0090422542159399,,,,,,,,,,,Br-,0.0452112710796997,OH-,0.0180845084318799,,,,,,,,,,,,,C3H8O3S,1.0,C3H9O4P,3.0,,,,,,,,,,,,,random +,aprotic-84-maxT-lowconc,,volume,436.2875,Na+,0.0090422542159399,Ag+2,0.0090422542159399,Hf+4,0.0090422542159399,,,,,,,,,,,Br-,0.0452112710796997,OH-,0.0180845084318799,,,,,,,,,,,,,C3H8O3S,1.0,C3H9O4P,3.0,,,,,,,,,,,,,random +,aprotic-84-minT-highconc,,volume,247.8,Na+,0.019218085491021,Ag+2,0.019218085491021,Hf+4,0.019218085491021,,,,,,,,,,,Br-,0.0960904274551053,OH-,0.0384361709820421,,,,,,,,,,,,,C3H8O3S,1.0,C3H9O4P,3.0,,,,,,,,,,,,,random +,aprotic-84-maxT-highconc,,volume,436.2875,Na+,0.019218085491021,Ag+2,0.019218085491021,Hf+4,0.019218085491021,,,,,,,,,,,Br-,0.0960904274551053,OH-,0.0384361709820421,,,,,,,,,,,,,C3H8O3S,1.0,C3H9O4P,3.0,,,,,,,,,,,,,random +,aprotic-85-minT-lowconc,,volume,266.40000000000003,K+,0.0452112710796997,,,,,,,,,,,,,,,C4H6F3O2-,0.0452112710796997,,,,,,,,,,,,,,,C2H4Cl2-ethane,2.0,C6H18N3OP,3.0,C4H6O2,2.0,,,,,,,,,,,random +,aprotic-85-maxT-lowconc,,volume,431.7071428571428,K+,0.0452112710796997,,,,,,,,,,,,,,,C4H6F3O2-,0.0452112710796997,,,,,,,,,,,,,,,C2H4Cl2-ethane,2.0,C6H18N3OP,3.0,C4H6O2,2.0,,,,,,,,,,,random +,aprotic-85-minT-highconc,,volume,266.40000000000003,K+,0.0960904274551053,,,,,,,,,,,,,,,C4H6F3O2-,0.0960904274551053,,,,,,,,,,,,,,,C2H4Cl2-ethane,2.0,C6H18N3OP,3.0,C4H6O2,2.0,,,,,,,,,,,random +,aprotic-85-maxT-highconc,,volume,431.7071428571428,K+,0.0960904274551053,,,,,,,,,,,,,,,C4H6F3O2-,0.0960904274551053,,,,,,,,,,,,,,,C2H4Cl2-ethane,2.0,C6H18N3OP,3.0,C4H6O2,2.0,,,,,,,,,,,random +,aprotic-86-minT-lowconc,,volume,389.025,In+3,0.0301408473864664,,,,,,,,,,,,,,,C6H2O4-2,0.0301408473864664,I-,0.0301408473864664,,,,,,,,,,,,,C2H4O4S,2.0,,,,,,,,,,,,,,,random +,aprotic-86-maxT-lowconc,,volume,458.85,In+3,0.0301408473864664,,,,,,,,,,,,,,,C6H2O4-2,0.0301408473864664,I-,0.0301408473864664,,,,,,,,,,,,,C2H4O4S,2.0,,,,,,,,,,,,,,,random +,aprotic-86-minT-highconc,,volume,389.025,In+3,0.0640602849700702,,,,,,,,,,,,,,,C6H2O4-2,0.0640602849700702,I-,0.0640602849700702,,,,,,,,,,,,,C2H4O4S,2.0,,,,,,,,,,,,,,,random +,aprotic-86-maxT-highconc,,volume,458.85,In+3,0.0640602849700702,,,,,,,,,,,,,,,C6H2O4-2,0.0640602849700702,I-,0.0640602849700702,,,,,,,,,,,,,C2H4O4S,2.0,,,,,,,,,,,,,,,random +,protic-87-minT-lowconc,,volume,293.8775,Ag+2,0.0129175060227713,Cs+,0.0516700240910854,,,,,,,,,,,,,O4P-3,0.0258350120455427,,,,,,,,,,,,,,,H2O,1.0,C9H19NO,2.0,C2H6O2,3.0,,,,,,,,,,,random +,protic-87-maxT-lowconc,,volume,434.7675,Ag+2,0.0129175060227713,Cs+,0.0516700240910854,,,,,,,,,,,,,O4P-3,0.0258350120455427,,,,,,,,,,,,,,,H2O,1.0,C9H19NO,2.0,C2H6O2,3.0,,,,,,,,,,,random +,protic-87-minT-highconc,,volume,293.8775,Ag+2,0.0274544078443158,Cs+,0.1098176313772632,,,,,,,,,,,,,O4P-3,0.0549088156886316,,,,,,,,,,,,,,,H2O,1.0,C9H19NO,2.0,C2H6O2,3.0,,,,,,,,,,,random +,protic-87-maxT-highconc,,volume,434.7675,Ag+2,0.0274544078443158,Cs+,0.1098176313772632,,,,,,,,,,,,,O4P-3,0.0549088156886316,,,,,,,,,,,,,,,H2O,1.0,C9H19NO,2.0,C2H6O2,3.0,,,,,,,,,,,random +,protic-88-minT-lowconc,,volume,323.82000000000005,Li+,0.0516700240910854,,,,,,,,,,,,,,,C6H2O4-2,0.0129175060227713,C4BO8-,0.0129175060227713,OH-,0.0129175060227713,,,,,,,,,,,H2O,2.0,CH4N2O,2.0,C3H8O,1.0,,,,,,,,,,,random +,protic-88-maxT-lowconc,,volume,381.444,Li+,0.0516700240910854,,,,,,,,,,,,,,,C6H2O4-2,0.0129175060227713,C4BO8-,0.0129175060227713,OH-,0.0129175060227713,,,,,,,,,,,H2O,2.0,CH4N2O,2.0,C3H8O,1.0,,,,,,,,,,,random +,protic-88-minT-highconc,,volume,323.82000000000005,Li+,0.1098176313772632,,,,,,,,,,,,,,,C6H2O4-2,0.0274544078443158,C4BO8-,0.0274544078443158,OH-,0.0274544078443158,,,,,,,,,,,H2O,2.0,CH4N2O,2.0,C3H8O,1.0,,,,,,,,,,,random +,protic-88-maxT-highconc,,volume,381.444,Li+,0.1098176313772632,,,,,,,,,,,,,,,C6H2O4-2,0.0274544078443158,C4BO8-,0.0274544078443158,OH-,0.0274544078443158,,,,,,,,,,,H2O,2.0,CH4N2O,2.0,C3H8O,1.0,,,,,,,,,,,random +,aprotic-89-minT-lowconc,,volume,276.15000000000003,O2V+,0.0180845084318799,Cu+2,0.0180845084318799,,,,,,,,,,,,,F2NO4S2-,0.0180845084318799,Br-,0.0180845084318799,C2F6NO4S2-,0.0180845084318799,,,,,,,,,,,C3H8O3S,3.0,,,,,,,,,,,,,,,random +,aprotic-89-maxT-lowconc,,volume,405.65,O2V+,0.0180845084318799,Cu+2,0.0180845084318799,,,,,,,,,,,,,F2NO4S2-,0.0180845084318799,Br-,0.0180845084318799,C2F6NO4S2-,0.0180845084318799,,,,,,,,,,,C3H8O3S,3.0,,,,,,,,,,,,,,,random +,aprotic-89-minT-highconc,,volume,276.15000000000003,O2V+,0.0384361709820421,Cu+2,0.0384361709820421,,,,,,,,,,,,,F2NO4S2-,0.0384361709820421,Br-,0.0384361709820421,C2F6NO4S2-,0.0384361709820421,,,,,,,,,,,C3H8O3S,3.0,,,,,,,,,,,,,,,random +,aprotic-89-maxT-highconc,,volume,405.65,O2V+,0.0384361709820421,Cu+2,0.0384361709820421,,,,,,,,,,,,,F2NO4S2-,0.0384361709820421,Br-,0.0384361709820421,C2F6NO4S2-,0.0384361709820421,,,,,,,,,,,C3H8O3S,3.0,,,,,,,,,,,,,,,random +,aprotic-90-minT-lowconc,,volume,224.805,V+3,0.015070423693233248,H4N+,0.015070423693233248,,,,,,,,,,,,,ClO4-,0.06028169477293299,,,,,,,,,,,,,,,C3H9O4P,3.0,CH3OH,1.0,,,,,,,,,,,,,random +,aprotic-90-maxT-lowconc,,volume,415.07875,V+3,0.015070423693233248,H4N+,0.015070423693233248,,,,,,,,,,,,,ClO4-,0.06028169477293299,,,,,,,,,,,,,,,C3H9O4P,3.0,CH3OH,1.0,,,,,,,,,,,,,random +,aprotic-90-minT-highconc,,volume,224.805,V+3,0.0320301424850351,H4N+,0.0320301424850351,,,,,,,,,,,,,ClO4-,0.1281205699401404,,,,,,,,,,,,,,,C3H9O4P,3.0,CH3OH,1.0,,,,,,,,,,,,,random +,aprotic-90-maxT-highconc,,volume,415.07875,V+3,0.0320301424850351,H4N+,0.0320301424850351,,,,,,,,,,,,,ClO4-,0.1281205699401404,,,,,,,,,,,,,,,C3H9O4P,3.0,CH3OH,1.0,,,,,,,,,,,,,random +,aprotic-91-minT-lowconc,,volume,166.21500000000003,Cr+3,0.0129175060227713,Cs+,0.0258350120455427,Li+,0.0129175060227713,,,,,,,,,,,O4P-3,0.0129175060227713,Cl-,0.0129175060227713,O4S-2,0.0129175060227713,,,,,,,,,,,C6H15N,3.0,,,,,,,,,,,,,,,random +,aprotic-91-maxT-lowconc,,volume,343.9,Cr+3,0.0129175060227713,Cs+,0.0258350120455427,Li+,0.0129175060227713,,,,,,,,,,,O4P-3,0.0129175060227713,Cl-,0.0129175060227713,O4S-2,0.0129175060227713,,,,,,,,,,,C6H15N,3.0,,,,,,,,,,,,,,,random +,aprotic-91-minT-highconc,,volume,166.21500000000003,Cr+3,0.0274544078443158,Cs+,0.0549088156886316,Li+,0.0274544078443158,,,,,,,,,,,O4P-3,0.0274544078443158,Cl-,0.0274544078443158,O4S-2,0.0274544078443158,,,,,,,,,,,C6H15N,3.0,,,,,,,,,,,,,,,random +,aprotic-91-maxT-highconc,,volume,343.9,Cr+3,0.0274544078443158,Cs+,0.0549088156886316,Li+,0.0274544078443158,,,,,,,,,,,O4P-3,0.0274544078443158,Cl-,0.0274544078443158,O4S-2,0.0274544078443158,,,,,,,,,,,C6H15N,3.0,,,,,,,,,,,,,,,random +,aprotic-92-minT-lowconc,,volume,306.075,Na+,0.0100469491288221,Sn+2,0.0100469491288221,Tl+3,0.0100469491288221,,,,,,,,,,,F-,0.0401877965152886,C3H7O-,0.0100469491288221,C4H6F3O2-,0.0100469491288221,,,,,,,,,,,C2H6OS,1.0,,,,,,,,,,,,,,,random +,aprotic-92-maxT-lowconc,,volume,438.9,Na+,0.0100469491288221,Sn+2,0.0100469491288221,Tl+3,0.0100469491288221,,,,,,,,,,,F-,0.0401877965152886,C3H7O-,0.0100469491288221,C4H6F3O2-,0.0100469491288221,,,,,,,,,,,C2H6OS,1.0,,,,,,,,,,,,,,,random +,aprotic-92-minT-highconc,,volume,306.075,Na+,0.0213534283233567,Sn+2,0.0213534283233567,Tl+3,0.0213534283233567,,,,,,,,,,,F-,0.0854137132934269,C3H7O-,0.0213534283233567,C4H6F3O2-,0.0213534283233567,,,,,,,,,,,C2H6OS,1.0,,,,,,,,,,,,,,,random +,aprotic-92-maxT-highconc,,volume,438.9,Na+,0.0213534283233567,Sn+2,0.0213534283233567,Tl+3,0.0213534283233567,,,,,,,,,,,F-,0.0854137132934269,C3H7O-,0.0213534283233567,C4H6F3O2-,0.0213534283233567,,,,,,,,,,,C2H6OS,1.0,,,,,,,,,,,,,,,random +,protic-93-minT-lowconc,,volume,331.45,Y+3,0.0090422542159399,Pb+2,0.0090422542159399,Cd+2,0.0090422542159399,,,,,,,,,,,Br-,0.0632957795115796,,,,,,,,,,,,,,,C9H19NO,1.0,CH4N2O,1.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-93-maxT-lowconc,,volume,419.58333333333326,Y+3,0.0090422542159399,Pb+2,0.0090422542159399,Cd+2,0.0090422542159399,,,,,,,,,,,Br-,0.0632957795115796,,,,,,,,,,,,,,,C9H19NO,1.0,CH4N2O,1.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-93-minT-highconc,,volume,331.45,Y+3,0.019218085491021,Pb+2,0.019218085491021,Cd+2,0.019218085491021,,,,,,,,,,,Br-,0.1345265984371474,,,,,,,,,,,,,,,C9H19NO,1.0,CH4N2O,1.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-93-maxT-highconc,,volume,419.58333333333326,Y+3,0.019218085491021,Pb+2,0.019218085491021,Cd+2,0.019218085491021,,,,,,,,,,,Br-,0.1345265984371474,,,,,,,,,,,,,,,C9H19NO,1.0,CH4N2O,1.0,C4H11NO,1.0,,,,,,,,,,,random +,MS-94-maxT,,number,1300.0,Ti+,1.0,Ni+2,1.0,,,,,,,,,,,,,Br-,3.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-95-minT-lowconc,,volume,175.56,Ti+,0.0452112710796997,,,,,,,,,,,,,,,OH-,0.0150704236932332,C2H3O2-,0.0150704236932332,BF4-,0.0150704236932332,,,,,,,,,,,CH3OH,3.0,C2H6O,3.0,,,,,,,,,,,,,random +,protic-95-maxT-lowconc,,volume,327.1325,Ti+,0.0452112710796997,,,,,,,,,,,,,,,OH-,0.0150704236932332,C2H3O2-,0.0150704236932332,BF4-,0.0150704236932332,,,,,,,,,,,CH3OH,3.0,C2H6O,3.0,,,,,,,,,,,,,random +,protic-95-minT-highconc,,volume,175.56,Ti+,0.0960904274551053,,,,,,,,,,,,,,,OH-,0.0320301424850351,C2H3O2-,0.0320301424850351,BF4-,0.0320301424850351,,,,,,,,,,,CH3OH,3.0,C2H6O,3.0,,,,,,,,,,,,,random +,protic-95-maxT-highconc,,volume,327.1325,Ti+,0.0960904274551053,,,,,,,,,,,,,,,OH-,0.0320301424850351,C2H3O2-,0.0320301424850351,BF4-,0.0320301424850351,,,,,,,,,,,CH3OH,3.0,C2H6O,3.0,,,,,,,,,,,,,random +,protic-96-minT-lowconc,,volume,225.6,Sn+2,0.0452112710796997,,,,,,,,,,,,,,,O4P-3,0.0226056355398498,NO3-,0.0226056355398498,,,,,,,,,,,,,C3H8O,1.0,C6H15NO2,3.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-96-maxT-lowconc,,volume,387.8171428571428,Sn+2,0.0452112710796997,,,,,,,,,,,,,,,O4P-3,0.0226056355398498,NO3-,0.0226056355398498,,,,,,,,,,,,,C3H8O,1.0,C6H15NO2,3.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-96-minT-highconc,,volume,225.6,Sn+2,0.0960904274551053,,,,,,,,,,,,,,,O4P-3,0.0480452137275526,NO3-,0.0480452137275526,,,,,,,,,,,,,C3H8O,1.0,C6H15NO2,3.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-96-maxT-highconc,,volume,387.8171428571428,Sn+2,0.0960904274551053,,,,,,,,,,,,,,,O4P-3,0.0480452137275526,NO3-,0.0480452137275526,,,,,,,,,,,,,C3H8O,1.0,C6H15NO2,3.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-97-minT-lowconc,,volume,219.03,Li+,0.0180845084318799,Cr+2,0.0180845084318799,,,,,,,,,,,,,C2F6NO4S2-,0.0180845084318799,C2H3O2-,0.0180845084318799,NO3-,0.0180845084318799,,,,,,,,,,,C3H8O,1.0,C4H11NO,1.0,C6H15NO2,3.0,,,,,,,,,,,random +,protic-97-maxT-lowconc,,volume,391.134,Li+,0.0180845084318799,Cr+2,0.0180845084318799,,,,,,,,,,,,,C2F6NO4S2-,0.0180845084318799,C2H3O2-,0.0180845084318799,NO3-,0.0180845084318799,,,,,,,,,,,C3H8O,1.0,C4H11NO,1.0,C6H15NO2,3.0,,,,,,,,,,,random +,protic-97-minT-highconc,,volume,219.03,Li+,0.0384361709820421,Cr+2,0.0384361709820421,,,,,,,,,,,,,C2F6NO4S2-,0.0384361709820421,C2H3O2-,0.0384361709820421,NO3-,0.0384361709820421,,,,,,,,,,,C3H8O,1.0,C4H11NO,1.0,C6H15NO2,3.0,,,,,,,,,,,random +,protic-97-maxT-highconc,,volume,391.134,Li+,0.0384361709820421,Cr+2,0.0384361709820421,,,,,,,,,,,,,C2F6NO4S2-,0.0384361709820421,C2H3O2-,0.0384361709820421,NO3-,0.0384361709820421,,,,,,,,,,,C3H8O,1.0,C4H11NO,1.0,C6H15NO2,3.0,,,,,,,,,,,random +,aprotic-98-minT-lowconc,,volume,275.44125,Cr+2,0.0082202311053999,Ca+2,0.0082202311053999,Zr+4,0.0082202311053999,,,,,,,,,,,CF3O3S-,0.0657618488431996,,,,,,,,,,,,,,,CH3NO2,2.0,C6H18N3OP,1.0,CHBr3,1.0,,,,,,,,,,,random +,aprotic-98-maxT-lowconc,,volume,398.02625,Cr+2,0.0082202311053999,Ca+2,0.0082202311053999,Zr+4,0.0082202311053999,,,,,,,,,,,CF3O3S-,0.0657618488431996,,,,,,,,,,,,,,,CH3NO2,2.0,C6H18N3OP,1.0,CHBr3,1.0,,,,,,,,,,,random +,aprotic-98-minT-highconc,,volume,275.44125,Cr+2,0.0174709868100191,Ca+2,0.0174709868100191,Zr+4,0.0174709868100191,,,,,,,,,,,CF3O3S-,0.1397678944801531,,,,,,,,,,,,,,,CH3NO2,2.0,C6H18N3OP,1.0,CHBr3,1.0,,,,,,,,,,,random +,aprotic-98-maxT-highconc,,volume,398.02625,Cr+2,0.0174709868100191,Ca+2,0.0174709868100191,Zr+4,0.0174709868100191,,,,,,,,,,,CF3O3S-,0.1397678944801531,,,,,,,,,,,,,,,CH3NO2,2.0,C6H18N3OP,1.0,CHBr3,1.0,,,,,,,,,,,random +,aprotic-99-minT-lowconc,,volume,291.83875,Cr+3,0.0113028177699249,Li+,0.0113028177699249,H4N+,0.0113028177699249,,,,,,,,,,,CH3O-,0.0452112710796997,AsF6-,0.0113028177699249,,,,,,,,,,,,,C3H3FO3,2.0,C3H6O3,3.0,C4H6O3,1.0,,,,,,,,,,,random +,aprotic-99-maxT-lowconc,,volume,403.75,Cr+3,0.0113028177699249,Li+,0.0113028177699249,H4N+,0.0113028177699249,,,,,,,,,,,CH3O-,0.0452112710796997,AsF6-,0.0113028177699249,,,,,,,,,,,,,C3H3FO3,2.0,C3H6O3,3.0,C4H6O3,1.0,,,,,,,,,,,random +,aprotic-99-minT-highconc,,volume,291.83875,Cr+3,0.0240226068637763,Li+,0.0240226068637763,H4N+,0.0240226068637763,,,,,,,,,,,CH3O-,0.0960904274551053,AsF6-,0.0240226068637763,,,,,,,,,,,,,C3H3FO3,2.0,C3H6O3,3.0,C4H6O3,1.0,,,,,,,,,,,random +,aprotic-99-maxT-highconc,,volume,403.75,Cr+3,0.0240226068637763,Li+,0.0240226068637763,H4N+,0.0240226068637763,,,,,,,,,,,CH3O-,0.0960904274551053,AsF6-,0.0240226068637763,,,,,,,,,,,,,C3H3FO3,2.0,C3H6O3,3.0,C4H6O3,1.0,,,,,,,,,,,random +,protic-100-minT-lowconc,,volume,312.06,Sr+2,0.0100469491288221,Rb+,0.0100469491288221,V+3,0.0100469491288221,,,,,,,,,,,F-,0.0502347456441108,C4BO8-,0.0100469491288221,,,,,,,,,,,,,C4H11NO,1.0,CH4N2O,2.0,,,,,,,,,,,,,random +,protic-100-maxT-lowconc,,volume,388.55,Sr+2,0.0100469491288221,Rb+,0.0100469491288221,V+3,0.0100469491288221,,,,,,,,,,,F-,0.0502347456441108,C4BO8-,0.0100469491288221,,,,,,,,,,,,,C4H11NO,1.0,CH4N2O,2.0,,,,,,,,,,,,,random +,protic-100-minT-highconc,,volume,312.06,Sr+2,0.0213534283233567,Rb+,0.0213534283233567,V+3,0.0213534283233567,,,,,,,,,,,F-,0.1067671416167836,C4BO8-,0.0213534283233567,,,,,,,,,,,,,C4H11NO,1.0,CH4N2O,2.0,,,,,,,,,,,,,random +,protic-100-maxT-highconc,,volume,388.55,Sr+2,0.0213534283233567,Rb+,0.0213534283233567,V+3,0.0213534283233567,,,,,,,,,,,F-,0.1067671416167836,C4BO8-,0.0213534283233567,,,,,,,,,,,,,C4H11NO,1.0,CH4N2O,2.0,,,,,,,,,,,,,random +,Rand-1-minT-lowconc,,volume,326.06,In+3,0.0082202311053999,Cs+,0.0082202311053999,Zr+4,0.0082202311053999,,,,,,,,,,,C2F6NO4S2-,0.0411011555269997,F2NO4S2-,0.0164404622107999,I-,0.0082202311053999,,,,,,,,,,,C4H8O2S,1.0,C2H4O4S,1.0,C2H6O2,1.0,,,,,,,,,,,random +,Rand-1-maxT-lowconc,,volume,478.5783333333333,In+3,0.0082202311053999,Cs+,0.0082202311053999,Zr+4,0.0082202311053999,,,,,,,,,,,C2F6NO4S2-,0.0411011555269997,F2NO4S2-,0.0164404622107999,I-,0.0082202311053999,,,,,,,,,,,C4H8O2S,1.0,C2H4O4S,1.0,C2H6O2,1.0,,,,,,,,,,,random +,Rand-1-minT-highconc,,volume,326.06,In+3,0.0174709868100191,Cs+,0.0174709868100191,Zr+4,0.0174709868100191,,,,,,,,,,,C2F6NO4S2-,0.0873549340500957,F2NO4S2-,0.0349419736200382,I-,0.0174709868100191,,,,,,,,,,,C4H8O2S,1.0,C2H4O4S,1.0,C2H6O2,1.0,,,,,,,,,,,random +,Rand-1-maxT-highconc,,volume,478.5783333333333,In+3,0.0174709868100191,Cs+,0.0174709868100191,Zr+4,0.0174709868100191,,,,,,,,,,,C2F6NO4S2-,0.0873549340500957,F2NO4S2-,0.0349419736200382,I-,0.0174709868100191,,,,,,,,,,,C4H8O2S,1.0,C2H4O4S,1.0,C2H6O2,1.0,,,,,,,,,,,random +,Rand-2-minT-lowconc,,volume,343.08750000000003,Al+3,0.0082202311053999,Pb+2,0.0082202311053999,V+3,0.0082202311053999,,,,,,,,,,,Cl-,0.0411011555269997,F2O2P-,0.0164404622107999,AsF6-,0.0082202311053999,,,,,,,,,,,C5H4F8O,1.0,C2H6OS,2.0,C14H8O2,1.0,,,,,,,,,,,random +,Rand-2-maxT-lowconc,,volume,463.81375,Al+3,0.0082202311053999,Pb+2,0.0082202311053999,V+3,0.0082202311053999,,,,,,,,,,,Cl-,0.0411011555269997,F2O2P-,0.0164404622107999,AsF6-,0.0082202311053999,,,,,,,,,,,C5H4F8O,1.0,C2H6OS,2.0,C14H8O2,1.0,,,,,,,,,,,random +,Rand-2-minT-highconc,,volume,343.08750000000003,Al+3,0.0174709868100191,Pb+2,0.0174709868100191,V+3,0.0174709868100191,,,,,,,,,,,Cl-,0.0873549340500957,F2O2P-,0.0349419736200382,AsF6-,0.0174709868100191,,,,,,,,,,,C5H4F8O,1.0,C2H6OS,2.0,C14H8O2,1.0,,,,,,,,,,,random +,Rand-2-maxT-highconc,,volume,463.81375,Al+3,0.0174709868100191,Pb+2,0.0174709868100191,V+3,0.0174709868100191,,,,,,,,,,,Cl-,0.0873549340500957,F2O2P-,0.0349419736200382,AsF6-,0.0174709868100191,,,,,,,,,,,C5H4F8O,1.0,C2H6OS,2.0,C14H8O2,1.0,,,,,,,,,,,random +,Rand-3-minT-lowconc,,volume,267.75,C6H11N2+,0.0150704236932332,Cu+2,0.0150704236932332,Pd+2,0.0150704236932332,,,,,,,,,,,C2H5O-,0.0150704236932332,C6H2O4-2,0.0150704236932332,CO3-2,0.0150704236932332,,,,,,,,,,,C2H4Cl2-ethane,2.0,C3H7NO-dimethyl,1.0,CCl4,1.0,,,,,,,,,,,random +,Rand-3-maxT-lowconc,,volume,365.91625,C6H11N2+,0.0150704236932332,Cu+2,0.0150704236932332,Pd+2,0.0150704236932332,,,,,,,,,,,C2H5O-,0.0150704236932332,C6H2O4-2,0.0150704236932332,CO3-2,0.0150704236932332,,,,,,,,,,,C2H4Cl2-ethane,2.0,C3H7NO-dimethyl,1.0,CCl4,1.0,,,,,,,,,,,random +,Rand-3-minT-highconc,,volume,267.75,C6H11N2+,0.0320301424850351,Cu+2,0.0320301424850351,Pd+2,0.0320301424850351,,,,,,,,,,,C2H5O-,0.0320301424850351,C6H2O4-2,0.0320301424850351,CO3-2,0.0320301424850351,,,,,,,,,,,C2H4Cl2-ethane,2.0,C3H7NO-dimethyl,1.0,CCl4,1.0,,,,,,,,,,,random +,Rand-3-maxT-highconc,,volume,365.91625,C6H11N2+,0.0320301424850351,Cu+2,0.0320301424850351,Pd+2,0.0320301424850351,,,,,,,,,,,C2H5O-,0.0320301424850351,C6H2O4-2,0.0320301424850351,CO3-2,0.0320301424850351,,,,,,,,,,,C2H4Cl2-ethane,2.0,C3H7NO-dimethyl,1.0,CCl4,1.0,,,,,,,,,,,random +,Rand-4-minT-lowconc,,volume,253.05,Pb+2,0.0100469491288221,Al+3,0.0100469491288221,C8H20NO+,0.0100469491288221,,,,,,,,,,,ClO4-,0.0401877965152886,C9H18NO-,0.0100469491288221,BH4-,0.0100469491288221,,,,,,,,,,,C4H7N,2.0,C4H5N,2.0,,,,,,,,,,,,,random +,Rand-4-maxT-lowconc,,volume,399.31666666666655,Pb+2,0.0100469491288221,Al+3,0.0100469491288221,C8H20NO+,0.0100469491288221,,,,,,,,,,,ClO4-,0.0401877965152886,C9H18NO-,0.0100469491288221,BH4-,0.0100469491288221,,,,,,,,,,,C4H7N,2.0,C4H5N,2.0,,,,,,,,,,,,,random +,Rand-4-minT-highconc,,volume,253.05,Pb+2,0.0213534283233567,Al+3,0.0213534283233567,C8H20NO+,0.0213534283233567,,,,,,,,,,,ClO4-,0.0854137132934269,C9H18NO-,0.0213534283233567,BH4-,0.0213534283233567,,,,,,,,,,,C4H7N,2.0,C4H5N,2.0,,,,,,,,,,,,,random +,Rand-4-maxT-highconc,,volume,399.31666666666655,Pb+2,0.0213534283233567,Al+3,0.0213534283233567,C8H20NO+,0.0213534283233567,,,,,,,,,,,ClO4-,0.0854137132934269,C9H18NO-,0.0213534283233567,BH4-,0.0213534283233567,,,,,,,,,,,C4H7N,2.0,C4H5N,2.0,,,,,,,,,,,,,random +,Rand-5-minT-lowconc,,volume,288.30375,H3O+,0.0129175060227713,C9H18NO+,0.0129175060227713,Zn+2,0.0129175060227713,,,,,,,,,,,I-,0.0258350120455427,F6P-,0.0129175060227713,ClO4-,0.0129175060227713,,,,,,,,,,,C2H5NO,2.0,C6H15N,1.0,C4H6O2,1.0,,,,,,,,,,,random +,Rand-5-maxT-lowconc,,volume,433.9125,H3O+,0.0129175060227713,C9H18NO+,0.0129175060227713,Zn+2,0.0129175060227713,,,,,,,,,,,I-,0.0258350120455427,F6P-,0.0129175060227713,ClO4-,0.0129175060227713,,,,,,,,,,,C2H5NO,2.0,C6H15N,1.0,C4H6O2,1.0,,,,,,,,,,,random +,Rand-5-minT-highconc,,volume,288.30375,H3O+,0.0274544078443158,C9H18NO+,0.0274544078443158,Zn+2,0.0274544078443158,,,,,,,,,,,I-,0.0549088156886316,F6P-,0.0274544078443158,ClO4-,0.0274544078443158,,,,,,,,,,,C2H5NO,2.0,C6H15N,1.0,C4H6O2,1.0,,,,,,,,,,,random +,Rand-5-maxT-highconc,,volume,433.9125,H3O+,0.0274544078443158,C9H18NO+,0.0274544078443158,Zn+2,0.0274544078443158,,,,,,,,,,,I-,0.0549088156886316,F6P-,0.0274544078443158,ClO4-,0.0274544078443158,,,,,,,,,,,C2H5NO,2.0,C6H15N,1.0,C4H6O2,1.0,,,,,,,,,,,random +,Rand-6-minT-lowconc,,volume,243.81000000000003,Ti+,0.0150704236932332,Hg+2,0.0150704236932332,C11H24N+,0.0150704236932332,,,,,,,,,,,C2H4O2-2,0.0150704236932332,C4BO8-,0.0150704236932332,F2NO4S2-,0.0150704236932332,,,,,,,,,,,C4H5N,2.0,CCl4,2.0,C2H6O,1.0,,,,,,,,,,,random +,Rand-6-maxT-lowconc,,volume,353.096,Ti+,0.0150704236932332,Hg+2,0.0150704236932332,C11H24N+,0.0150704236932332,,,,,,,,,,,C2H4O2-2,0.0150704236932332,C4BO8-,0.0150704236932332,F2NO4S2-,0.0150704236932332,,,,,,,,,,,C4H5N,2.0,CCl4,2.0,C2H6O,1.0,,,,,,,,,,,random +,Rand-6-minT-highconc,,volume,243.81000000000003,Ti+,0.0320301424850351,Hg+2,0.0320301424850351,C11H24N+,0.0320301424850351,,,,,,,,,,,C2H4O2-2,0.0320301424850351,C4BO8-,0.0320301424850351,F2NO4S2-,0.0320301424850351,,,,,,,,,,,C4H5N,2.0,CCl4,2.0,C2H6O,1.0,,,,,,,,,,,random +,Rand-6-maxT-highconc,,volume,353.096,Ti+,0.0320301424850351,Hg+2,0.0320301424850351,C11H24N+,0.0320301424850351,,,,,,,,,,,C2H4O2-2,0.0320301424850351,C4BO8-,0.0320301424850351,F2NO4S2-,0.0320301424850351,,,,,,,,,,,C4H5N,2.0,CCl4,2.0,C2H6O,1.0,,,,,,,,,,,random +,Rand-7-minT-lowconc,,volume,200.025,Na+,0.0129175060227713,Pt+2,0.0129175060227713,Cu+,0.0129175060227713,,,,,,,,,,,AsF6-,0.0258350120455427,CHO3-,0.0129175060227713,Br-,0.0129175060227713,,,,,,,,,,,C5H4F8O,1.0,C6H14,1.0,CHCl3,2.0,,,,,,,,,,,random +,Rand-7-maxT-lowconc,,volume,329.29375,Na+,0.0129175060227713,Pt+2,0.0129175060227713,Cu+,0.0129175060227713,,,,,,,,,,,AsF6-,0.0258350120455427,CHO3-,0.0129175060227713,Br-,0.0129175060227713,,,,,,,,,,,C5H4F8O,1.0,C6H14,1.0,CHCl3,2.0,,,,,,,,,,,random +,Rand-7-minT-highconc,,volume,200.025,Na+,0.0274544078443158,Pt+2,0.0274544078443158,Cu+,0.0274544078443158,,,,,,,,,,,AsF6-,0.0549088156886316,CHO3-,0.0274544078443158,Br-,0.0274544078443158,,,,,,,,,,,C5H4F8O,1.0,C6H14,1.0,CHCl3,2.0,,,,,,,,,,,random +,Rand-7-maxT-highconc,,volume,329.29375,Na+,0.0274544078443158,Pt+2,0.0274544078443158,Cu+,0.0274544078443158,,,,,,,,,,,AsF6-,0.0549088156886316,CHO3-,0.0274544078443158,Br-,0.0274544078443158,,,,,,,,,,,C5H4F8O,1.0,C6H14,1.0,CHCl3,2.0,,,,,,,,,,,random +,Rand-8-minT-lowconc,,volume,290.43000000000006,Mg+2,0.0082202311053999,Sn+2,0.0082202311053999,Hf+4,0.0082202311053999,,,,,,,,,,,CF3O3S-,0.0411011555269997,BF4-,0.0164404622107999,C3H7O-,0.0082202311053999,,,,,,,,,,,C3H8O3S,2.0,H2O,2.0,C3H4O3,1.0,,,,,,,,,,,random +,Rand-8-maxT-lowconc,,volume,402.99,Mg+2,0.0082202311053999,Sn+2,0.0082202311053999,Hf+4,0.0082202311053999,,,,,,,,,,,CF3O3S-,0.0411011555269997,BF4-,0.0164404622107999,C3H7O-,0.0082202311053999,,,,,,,,,,,C3H8O3S,2.0,H2O,2.0,C3H4O3,1.0,,,,,,,,,,,random +,Rand-8-minT-highconc,,volume,290.43000000000006,Mg+2,0.0174709868100191,Sn+2,0.0174709868100191,Hf+4,0.0174709868100191,,,,,,,,,,,CF3O3S-,0.0873549340500957,BF4-,0.0349419736200382,C3H7O-,0.0174709868100191,,,,,,,,,,,C3H8O3S,2.0,H2O,2.0,C3H4O3,1.0,,,,,,,,,,,random +,Rand-8-maxT-highconc,,volume,402.99,Mg+2,0.0174709868100191,Sn+2,0.0174709868100191,Hf+4,0.0174709868100191,,,,,,,,,,,CF3O3S-,0.0873549340500957,BF4-,0.0349419736200382,C3H7O-,0.0174709868100191,,,,,,,,,,,C3H8O3S,2.0,H2O,2.0,C3H4O3,1.0,,,,,,,,,,,random +,Rand-9-minT-lowconc,,volume,210.49,Mn+2,0.0150704236932332,H4N+,0.0150704236932332,C6H11N2+,0.0150704236932332,,,,,,,,,,,C6H2O4-2,0.0150704236932332,Cl-,0.0150704236932332,BF4-,0.0150704236932332,,,,,,,,,,,C4H8O,1.0,C2H6O2,1.0,CH2Cl2,1.0,,,,,,,,,,,random +,Rand-9-maxT-lowconc,,volume,355.2683333333333,Mn+2,0.0150704236932332,H4N+,0.0150704236932332,C6H11N2+,0.0150704236932332,,,,,,,,,,,C6H2O4-2,0.0150704236932332,Cl-,0.0150704236932332,BF4-,0.0150704236932332,,,,,,,,,,,C4H8O,1.0,C2H6O2,1.0,CH2Cl2,1.0,,,,,,,,,,,random +,Rand-9-minT-highconc,,volume,210.49,Mn+2,0.0320301424850351,H4N+,0.0320301424850351,C6H11N2+,0.0320301424850351,,,,,,,,,,,C6H2O4-2,0.0320301424850351,Cl-,0.0320301424850351,BF4-,0.0320301424850351,,,,,,,,,,,C4H8O,1.0,C2H6O2,1.0,CH2Cl2,1.0,,,,,,,,,,,random +,Rand-9-maxT-highconc,,volume,355.2683333333333,Mn+2,0.0320301424850351,H4N+,0.0320301424850351,C6H11N2+,0.0320301424850351,,,,,,,,,,,C6H2O4-2,0.0320301424850351,Cl-,0.0320301424850351,BF4-,0.0320301424850351,,,,,,,,,,,C4H8O,1.0,C2H6O2,1.0,CH2Cl2,1.0,,,,,,,,,,,random +,Rand-10-minT-lowconc,,volume,301.08750000000003,Na+,0.0113028177699249,Cr+3,0.0113028177699249,O2V+,0.0113028177699249,,,,,,,,,,,CF3O3S-,0.0339084533097748,C9H18NO-,0.0113028177699249,ClO4-,0.0113028177699249,,,,,,,,,,,C3H4O3,2.0,C9H19NO,1.0,C6H15NO2,1.0,,,,,,,,,,,random +,Rand-10-maxT-lowconc,,volume,466.925,Na+,0.0113028177699249,Cr+3,0.0113028177699249,O2V+,0.0113028177699249,,,,,,,,,,,CF3O3S-,0.0339084533097748,C9H18NO-,0.0113028177699249,ClO4-,0.0113028177699249,,,,,,,,,,,C3H4O3,2.0,C9H19NO,1.0,C6H15NO2,1.0,,,,,,,,,,,random +,Rand-10-minT-highconc,,volume,301.08750000000003,Na+,0.0240226068637763,Cr+3,0.0240226068637763,O2V+,0.0240226068637763,,,,,,,,,,,CF3O3S-,0.0720678205913289,C9H18NO-,0.0240226068637763,ClO4-,0.0240226068637763,,,,,,,,,,,C3H4O3,2.0,C9H19NO,1.0,C6H15NO2,1.0,,,,,,,,,,,random +,Rand-10-maxT-highconc,,volume,466.925,Na+,0.0240226068637763,Cr+3,0.0240226068637763,O2V+,0.0240226068637763,,,,,,,,,,,CF3O3S-,0.0720678205913289,C9H18NO-,0.0240226068637763,ClO4-,0.0240226068637763,,,,,,,,,,,C3H4O3,2.0,C9H19NO,1.0,C6H15NO2,1.0,,,,,,,,,,,random +,Rand-11-minT-lowconc,,volume,295.505,C9H18NO+,0.0129175060227713,Ag+2,0.0129175060227713,C16H36P+,0.0129175060227713,,,,,,,,,,,F-,0.0258350120455427,ClO4-,0.0129175060227713,C2H3O2-,0.0129175060227713,,,,,,,,,,,C6H4O4,2.0,H2O,2.0,CH2Cl2,2.0,,,,,,,,,,,random +,Rand-11-maxT-lowconc,,volume,342.19,C9H18NO+,0.0129175060227713,Ag+2,0.0129175060227713,C16H36P+,0.0129175060227713,,,,,,,,,,,F-,0.0258350120455427,ClO4-,0.0129175060227713,C2H3O2-,0.0129175060227713,,,,,,,,,,,C6H4O4,2.0,H2O,2.0,CH2Cl2,2.0,,,,,,,,,,,random +,Rand-11-minT-highconc,,volume,295.505,C9H18NO+,0.0274544078443158,Ag+2,0.0274544078443158,C16H36P+,0.0274544078443158,,,,,,,,,,,F-,0.0549088156886316,ClO4-,0.0274544078443158,C2H3O2-,0.0274544078443158,,,,,,,,,,,C6H4O4,2.0,H2O,2.0,CH2Cl2,2.0,,,,,,,,,,,random +,Rand-11-maxT-highconc,,volume,342.19,C9H18NO+,0.0274544078443158,Ag+2,0.0274544078443158,C16H36P+,0.0274544078443158,,,,,,,,,,,F-,0.0549088156886316,ClO4-,0.0274544078443158,C2H3O2-,0.0274544078443158,,,,,,,,,,,C6H4O4,2.0,H2O,2.0,CH2Cl2,2.0,,,,,,,,,,,random +,Rand-12-minT-lowconc,,volume,285.075,C8H18N+,0.0090422542159399,Hf+4,0.0090422542159399,Ba+2,0.0090422542159399,,,,,,,,,,,F6P-,0.0452112710796997,C2F6NO4S2-,0.0090422542159399,F2NO4S2-,0.0090422542159399,,,,,,,,,,,C2H4Cl2-ethane,2.0,C4H10O2,1.0,C6H4O4,1.0,,,,,,,,,,,random +,Rand-12-maxT-lowconc,,volume,347.9375,C8H18N+,0.0090422542159399,Hf+4,0.0090422542159399,Ba+2,0.0090422542159399,,,,,,,,,,,F6P-,0.0452112710796997,C2F6NO4S2-,0.0090422542159399,F2NO4S2-,0.0090422542159399,,,,,,,,,,,C2H4Cl2-ethane,2.0,C4H10O2,1.0,C6H4O4,1.0,,,,,,,,,,,random +,Rand-12-minT-highconc,,volume,285.075,C8H18N+,0.019218085491021,Hf+4,0.019218085491021,Ba+2,0.019218085491021,,,,,,,,,,,F6P-,0.0960904274551053,C2F6NO4S2-,0.019218085491021,F2NO4S2-,0.019218085491021,,,,,,,,,,,C2H4Cl2-ethane,2.0,C4H10O2,1.0,C6H4O4,1.0,,,,,,,,,,,random +,Rand-12-maxT-highconc,,volume,347.9375,C8H18N+,0.019218085491021,Hf+4,0.019218085491021,Ba+2,0.019218085491021,,,,,,,,,,,F6P-,0.0960904274551053,C2F6NO4S2-,0.019218085491021,F2NO4S2-,0.019218085491021,,,,,,,,,,,C2H4Cl2-ethane,2.0,C4H10O2,1.0,C6H4O4,1.0,,,,,,,,,,,random +,Rand-13-minT-lowconc,,volume,254.33625000000004,Cu+2,0.0150704236932332,C16H36P+,0.0150704236932332,C9H20N+pyro,0.0150704236932332,,,,,,,,,,,C2H4O2-2,0.0150704236932332,Cl-,0.0150704236932332,C2H5O-,0.0150704236932332,,,,,,,,,,,C4H6O2,1.0,CH2Cl2,1.0,CHBr3,2.0,,,,,,,,,,,random +,Rand-13-maxT-lowconc,,volume,388.2175,Cu+2,0.0150704236932332,C16H36P+,0.0150704236932332,C9H20N+pyro,0.0150704236932332,,,,,,,,,,,C2H4O2-2,0.0150704236932332,Cl-,0.0150704236932332,C2H5O-,0.0150704236932332,,,,,,,,,,,C4H6O2,1.0,CH2Cl2,1.0,CHBr3,2.0,,,,,,,,,,,random +,Rand-13-minT-highconc,,volume,254.33625000000004,Cu+2,0.0320301424850351,C16H36P+,0.0320301424850351,C9H20N+pyro,0.0320301424850351,,,,,,,,,,,C2H4O2-2,0.0320301424850351,Cl-,0.0320301424850351,C2H5O-,0.0320301424850351,,,,,,,,,,,C4H6O2,1.0,CH2Cl2,1.0,CHBr3,2.0,,,,,,,,,,,random +,Rand-13-maxT-highconc,,volume,388.2175,Cu+2,0.0320301424850351,C16H36P+,0.0320301424850351,C9H20N+pyro,0.0320301424850351,,,,,,,,,,,C2H4O2-2,0.0320301424850351,Cl-,0.0320301424850351,C2H5O-,0.0320301424850351,,,,,,,,,,,C4H6O2,1.0,CH2Cl2,1.0,CHBr3,2.0,,,,,,,,,,,random +,Rand-14-minT-lowconc,,volume,172.4625,OV+2,0.0129175060227713,Li+,0.0129175060227713,Cs+,0.0129175060227713,,,,,,,,,,,Br-,0.0258350120455427,CF3O3S-,0.0129175060227713,C4BO8-,0.0129175060227713,,,,,,,,,,,C4H10O,2.0,C3H8O,1.0,C2H6O,1.0,,,,,,,,,,,random +,Rand-14-maxT-lowconc,,volume,313.9275,OV+2,0.0129175060227713,Li+,0.0129175060227713,Cs+,0.0129175060227713,,,,,,,,,,,Br-,0.0258350120455427,CF3O3S-,0.0129175060227713,C4BO8-,0.0129175060227713,,,,,,,,,,,C4H10O,2.0,C3H8O,1.0,C2H6O,1.0,,,,,,,,,,,random +,Rand-14-minT-highconc,,volume,172.4625,OV+2,0.0274544078443158,Li+,0.0274544078443158,Cs+,0.0274544078443158,,,,,,,,,,,Br-,0.0549088156886316,CF3O3S-,0.0274544078443158,C4BO8-,0.0274544078443158,,,,,,,,,,,C4H10O,2.0,C3H8O,1.0,C2H6O,1.0,,,,,,,,,,,random +,Rand-14-maxT-highconc,,volume,313.9275,OV+2,0.0274544078443158,Li+,0.0274544078443158,Cs+,0.0274544078443158,,,,,,,,,,,Br-,0.0549088156886316,CF3O3S-,0.0274544078443158,C4BO8-,0.0274544078443158,,,,,,,,,,,C4H10O,2.0,C3H8O,1.0,C2H6O,1.0,,,,,,,,,,,random +,Rand-15-minT-lowconc,,volume,269.675,C12H14N2+2,0.0090422542159399,Hf+4,0.0090422542159399,C8H18N+,0.0090422542159399,,,,,,,,,,,CF3O3S-,0.0452112710796997,BF4-,0.0090422542159399,F-,0.0090422542159399,,,,,,,,,,,CHCl3,1.0,C9H18NO,1.0,C4H5N,1.0,,,,,,,,,,,random +,Rand-15-maxT-lowconc,,volume,381.33,C12H14N2+2,0.0090422542159399,Hf+4,0.0090422542159399,C8H18N+,0.0090422542159399,,,,,,,,,,,CF3O3S-,0.0452112710796997,BF4-,0.0090422542159399,F-,0.0090422542159399,,,,,,,,,,,CHCl3,1.0,C9H18NO,1.0,C4H5N,1.0,,,,,,,,,,,random +,Rand-15-minT-highconc,,volume,269.675,C12H14N2+2,0.019218085491021,Hf+4,0.019218085491021,C8H18N+,0.019218085491021,,,,,,,,,,,CF3O3S-,0.0960904274551053,BF4-,0.019218085491021,F-,0.019218085491021,,,,,,,,,,,CHCl3,1.0,C9H18NO,1.0,C4H5N,1.0,,,,,,,,,,,random +,Rand-15-maxT-highconc,,volume,381.33,C12H14N2+2,0.019218085491021,Hf+4,0.019218085491021,C8H18N+,0.019218085491021,,,,,,,,,,,CF3O3S-,0.0960904274551053,BF4-,0.019218085491021,F-,0.019218085491021,,,,,,,,,,,CHCl3,1.0,C9H18NO,1.0,C4H5N,1.0,,,,,,,,,,,random +,Rand-16-minT-lowconc,,volume,273.9275,C8H18N+,0.0100469491288221,Cr+3,0.0100469491288221,Cd+2,0.0100469491288221,,,,,,,,,,,F6P-,0.0401877965152886,ClO4-,0.0100469491288221,F2NO4S2-,0.0100469491288221,,,,,,,,,,,C3H6O3,2.0,C6H5F,2.0,C6H6,2.0,,,,,,,,,,,random +,Rand-16-maxT-lowconc,,volume,340.1,C8H18N+,0.0100469491288221,Cr+3,0.0100469491288221,Cd+2,0.0100469491288221,,,,,,,,,,,F6P-,0.0401877965152886,ClO4-,0.0100469491288221,F2NO4S2-,0.0100469491288221,,,,,,,,,,,C3H6O3,2.0,C6H5F,2.0,C6H6,2.0,,,,,,,,,,,random +,Rand-16-minT-highconc,,volume,273.9275,C8H18N+,0.0213534283233567,Cr+3,0.0213534283233567,Cd+2,0.0213534283233567,,,,,,,,,,,F6P-,0.0854137132934269,ClO4-,0.0213534283233567,F2NO4S2-,0.0213534283233567,,,,,,,,,,,C3H6O3,2.0,C6H5F,2.0,C6H6,2.0,,,,,,,,,,,random +,Rand-16-maxT-highconc,,volume,340.1,C8H18N+,0.0213534283233567,Cr+3,0.0213534283233567,Cd+2,0.0213534283233567,,,,,,,,,,,F6P-,0.0854137132934269,ClO4-,0.0213534283233567,F2NO4S2-,0.0213534283233567,,,,,,,,,,,C3H6O3,2.0,C6H5F,2.0,C6H6,2.0,,,,,,,,,,,random +,Rand-17-minT-lowconc,,volume,247.45,Zn+2,0.0129175060227713,OV+2,0.0129175060227713,Hg+2,0.0129175060227713,,,,,,,,,,,C6H2O4-2,0.0258350120455427,C4BO8-,0.0129175060227713,CF3O3S-,0.0129175060227713,,,,,,,,,,,C3H6O,1.0,C2H3N,1.0,C4H8O2S,1.0,,,,,,,,,,,random +,Rand-17-maxT-lowconc,,volume,393.3,Zn+2,0.0129175060227713,OV+2,0.0129175060227713,Hg+2,0.0129175060227713,,,,,,,,,,,C6H2O4-2,0.0258350120455427,C4BO8-,0.0129175060227713,CF3O3S-,0.0129175060227713,,,,,,,,,,,C3H6O,1.0,C2H3N,1.0,C4H8O2S,1.0,,,,,,,,,,,random +,Rand-17-minT-highconc,,volume,247.45,Zn+2,0.0274544078443158,OV+2,0.0274544078443158,Hg+2,0.0274544078443158,,,,,,,,,,,C6H2O4-2,0.0549088156886316,C4BO8-,0.0274544078443158,CF3O3S-,0.0274544078443158,,,,,,,,,,,C3H6O,1.0,C2H3N,1.0,C4H8O2S,1.0,,,,,,,,,,,random +,Rand-17-maxT-highconc,,volume,393.3,Zn+2,0.0274544078443158,OV+2,0.0274544078443158,Hg+2,0.0274544078443158,,,,,,,,,,,C6H2O4-2,0.0549088156886316,C4BO8-,0.0274544078443158,CF3O3S-,0.0274544078443158,,,,,,,,,,,C3H6O,1.0,C2H3N,1.0,C4H8O2S,1.0,,,,,,,,,,,random +,Rand-18-minT-lowconc,,volume,250.03125,Hf+4,0.0090422542159399,Sr+2,0.0090422542159399,Li+,0.0090422542159399,,,,,,,,,,,Br-,0.0452112710796997,NO3-,0.0090422542159399,C3H7O-,0.0090422542159399,,,,,,,,,,,CH3NO2,1.0,C4H10O2,2.0,C6H6,1.0,,,,,,,,,,,random +,Rand-18-maxT-lowconc,,volume,342.76,Hf+4,0.0090422542159399,Sr+2,0.0090422542159399,Li+,0.0090422542159399,,,,,,,,,,,Br-,0.0452112710796997,NO3-,0.0090422542159399,C3H7O-,0.0090422542159399,,,,,,,,,,,CH3NO2,1.0,C4H10O2,2.0,C6H6,1.0,,,,,,,,,,,random +,Rand-18-minT-highconc,,volume,250.03125,Hf+4,0.019218085491021,Sr+2,0.019218085491021,Li+,0.019218085491021,,,,,,,,,,,Br-,0.0960904274551053,NO3-,0.019218085491021,C3H7O-,0.019218085491021,,,,,,,,,,,CH3NO2,1.0,C4H10O2,2.0,C6H6,1.0,,,,,,,,,,,random +,Rand-18-maxT-highconc,,volume,342.76,Hf+4,0.019218085491021,Sr+2,0.019218085491021,Li+,0.019218085491021,,,,,,,,,,,Br-,0.0960904274551053,NO3-,0.019218085491021,C3H7O-,0.019218085491021,,,,,,,,,,,CH3NO2,1.0,C4H10O2,2.0,C6H6,1.0,,,,,,,,,,,random +,Rand-19-minT-lowconc,,volume,189.525,V+2,0.0100469491288221,Hg+2,0.0100469491288221,Pb+2,0.0100469491288221,,,,,,,,,,,F2O2P-,0.0401877965152886,C2F6NO4S2-,0.0100469491288221,CF3O3S-,0.0100469491288221,,,,,,,,,,,C5H4F8O,2.0,C4H6O2,1.0,C4H7N,1.0,,,,,,,,,,,random +,Rand-19-maxT-lowconc,,volume,384.75,V+2,0.0100469491288221,Hg+2,0.0100469491288221,Pb+2,0.0100469491288221,,,,,,,,,,,F2O2P-,0.0401877965152886,C2F6NO4S2-,0.0100469491288221,CF3O3S-,0.0100469491288221,,,,,,,,,,,C5H4F8O,2.0,C4H6O2,1.0,C4H7N,1.0,,,,,,,,,,,random +,Rand-19-minT-highconc,,volume,189.525,V+2,0.0213534283233567,Hg+2,0.0213534283233567,Pb+2,0.0213534283233567,,,,,,,,,,,F2O2P-,0.0854137132934269,C2F6NO4S2-,0.0213534283233567,CF3O3S-,0.0213534283233567,,,,,,,,,,,C5H4F8O,2.0,C4H6O2,1.0,C4H7N,1.0,,,,,,,,,,,random +,Rand-19-maxT-highconc,,volume,384.75,V+2,0.0213534283233567,Hg+2,0.0213534283233567,Pb+2,0.0213534283233567,,,,,,,,,,,F2O2P-,0.0854137132934269,C2F6NO4S2-,0.0213534283233567,CF3O3S-,0.0213534283233567,,,,,,,,,,,C5H4F8O,2.0,C4H6O2,1.0,C4H7N,1.0,,,,,,,,,,,random +,Rand-20-minT-lowconc,,volume,244.188,Y+3,0.0113028177699249,Ti+,0.0113028177699249,C9H20N+piper,0.0113028177699249,,,,,,,,,,,C4H6F3O2-,0.0339084533097748,Cl-,0.0113028177699249,F2NO4S2-,0.0113028177699249,,,,,,,,,,,C4H8O2,2.0,C4H7N,1.0,C3H4O3,2.0,,,,,,,,,,,random +,Rand-20-maxT-lowconc,,volume,405.308,Y+3,0.0113028177699249,Ti+,0.0113028177699249,C9H20N+piper,0.0113028177699249,,,,,,,,,,,C4H6F3O2-,0.0339084533097748,Cl-,0.0113028177699249,F2NO4S2-,0.0113028177699249,,,,,,,,,,,C4H8O2,2.0,C4H7N,1.0,C3H4O3,2.0,,,,,,,,,,,random +,Rand-20-minT-highconc,,volume,244.188,Y+3,0.0240226068637763,Ti+,0.0240226068637763,C9H20N+piper,0.0240226068637763,,,,,,,,,,,C4H6F3O2-,0.0720678205913289,Cl-,0.0240226068637763,F2NO4S2-,0.0240226068637763,,,,,,,,,,,C4H8O2,2.0,C4H7N,1.0,C3H4O3,2.0,,,,,,,,,,,random +,Rand-20-maxT-highconc,,volume,405.308,Y+3,0.0240226068637763,Ti+,0.0240226068637763,C9H20N+piper,0.0240226068637763,,,,,,,,,,,C4H6F3O2-,0.0720678205913289,Cl-,0.0240226068637763,F2NO4S2-,0.0240226068637763,,,,,,,,,,,C4H8O2,2.0,C4H7N,1.0,C3H4O3,2.0,,,,,,,,,,,random +,Rand-21-minT-lowconc,,volume,270.438,Ag+2,0.0082202311053999,Zr+4,0.0082202311053999,Be+2,0.0082202311053999,,,,,,,,,,,C2F6NO4S2-,0.0411011555269997,C2H3O2-,0.0164404622107999,BH4-,0.0082202311053999,,,,,,,,,,,C2H4Br2,2.0,C4H6O3,2.0,H2O,1.0,,,,,,,,,,,random +,Rand-21-maxT-lowconc,,volume,420.85,Ag+2,0.0082202311053999,Zr+4,0.0082202311053999,Be+2,0.0082202311053999,,,,,,,,,,,C2F6NO4S2-,0.0411011555269997,C2H3O2-,0.0164404622107999,BH4-,0.0082202311053999,,,,,,,,,,,C2H4Br2,2.0,C4H6O3,2.0,H2O,1.0,,,,,,,,,,,random +,Rand-21-minT-highconc,,volume,270.438,Ag+2,0.0174709868100191,Zr+4,0.0174709868100191,Be+2,0.0174709868100191,,,,,,,,,,,C2F6NO4S2-,0.0873549340500957,C2H3O2-,0.0349419736200382,BH4-,0.0174709868100191,,,,,,,,,,,C2H4Br2,2.0,C4H6O3,2.0,H2O,1.0,,,,,,,,,,,random +,Rand-21-maxT-highconc,,volume,420.85,Ag+2,0.0174709868100191,Zr+4,0.0174709868100191,Be+2,0.0174709868100191,,,,,,,,,,,C2F6NO4S2-,0.0873549340500957,C2H3O2-,0.0349419736200382,BH4-,0.0174709868100191,,,,,,,,,,,C2H4Br2,2.0,C4H6O3,2.0,H2O,1.0,,,,,,,,,,,random +,Rand-22-minT-lowconc,,volume,265.195,Mg+2,0.0082202311053999,V+2,0.0082202311053999,Cs+,0.0328809244215998,,,,,,,,,,,C2H4O2-2,0.0246606933161998,AsF6-,0.0082202311053999,F2O2P-,0.0082202311053999,,,,,,,,,,,C6H5NO2,1.0,C6H14,1.0,C4H8O2S,1.0,,,,,,,,,,,random +,Rand-22-maxT-lowconc,,volume,438.26666666666665,Mg+2,0.0082202311053999,V+2,0.0082202311053999,Cs+,0.0328809244215998,,,,,,,,,,,C2H4O2-2,0.0246606933161998,AsF6-,0.0082202311053999,F2O2P-,0.0082202311053999,,,,,,,,,,,C6H5NO2,1.0,C6H14,1.0,C4H8O2S,1.0,,,,,,,,,,,random +,Rand-22-minT-highconc,,volume,265.195,Mg+2,0.0174709868100191,V+2,0.0174709868100191,Cs+,0.0698839472400765,,,,,,,,,,,C2H4O2-2,0.0524129604300574,AsF6-,0.0174709868100191,F2O2P-,0.0174709868100191,,,,,,,,,,,C6H5NO2,1.0,C6H14,1.0,C4H8O2S,1.0,,,,,,,,,,,random +,Rand-22-maxT-highconc,,volume,438.26666666666665,Mg+2,0.0174709868100191,V+2,0.0174709868100191,Cs+,0.0698839472400765,,,,,,,,,,,C2H4O2-2,0.0524129604300574,AsF6-,0.0174709868100191,F2O2P-,0.0174709868100191,,,,,,,,,,,C6H5NO2,1.0,C6H14,1.0,C4H8O2S,1.0,,,,,,,,,,,random +,Rand-23-minT-lowconc,,volume,244.65,V+2,0.0129175060227713,H4N+,0.0129175060227713,C5H14NO+,0.0129175060227713,,,,,,,,,,,C2F6NO4S2-,0.0258350120455427,C2H3O2-,0.0129175060227713,C2H5O-,0.0129175060227713,,,,,,,,,,,C3H7NO-dimethyl,2.0,C3H6O,2.0,C2H3N,2.0,,,,,,,,,,,random +,Rand-23-maxT-lowconc,,volume,368.2833333333333,V+2,0.0129175060227713,H4N+,0.0129175060227713,C5H14NO+,0.0129175060227713,,,,,,,,,,,C2F6NO4S2-,0.0258350120455427,C2H3O2-,0.0129175060227713,C2H5O-,0.0129175060227713,,,,,,,,,,,C3H7NO-dimethyl,2.0,C3H6O,2.0,C2H3N,2.0,,,,,,,,,,,random +,Rand-23-minT-highconc,,volume,244.65,V+2,0.0274544078443158,H4N+,0.0274544078443158,C5H14NO+,0.0274544078443158,,,,,,,,,,,C2F6NO4S2-,0.0549088156886316,C2H3O2-,0.0274544078443158,C2H5O-,0.0274544078443158,,,,,,,,,,,C3H7NO-dimethyl,2.0,C3H6O,2.0,C2H3N,2.0,,,,,,,,,,,random +,Rand-23-maxT-highconc,,volume,368.2833333333333,V+2,0.0274544078443158,H4N+,0.0274544078443158,C5H14NO+,0.0274544078443158,,,,,,,,,,,C2F6NO4S2-,0.0549088156886316,C2H3O2-,0.0274544078443158,C2H5O-,0.0274544078443158,,,,,,,,,,,C3H7NO-dimethyl,2.0,C3H6O,2.0,C2H3N,2.0,,,,,,,,,,,random +,Rand-24-minT-lowconc,,volume,220.53150000000005,Hf+4,0.0082202311053999,Mg+2,0.0082202311053999,Co+2,0.0082202311053999,,,,,,,,,,,I-,0.0411011555269997,Cl-,0.0164404622107999,Br-,0.0082202311053999,,,,,,,,,,,CHCl3,2.0,C3H6O3,1.0,C3H6O,2.0,,,,,,,,,,,random +,Rand-24-maxT-lowconc,,volume,320.986,Hf+4,0.0082202311053999,Mg+2,0.0082202311053999,Co+2,0.0082202311053999,,,,,,,,,,,I-,0.0411011555269997,Cl-,0.0164404622107999,Br-,0.0082202311053999,,,,,,,,,,,CHCl3,2.0,C3H6O3,1.0,C3H6O,2.0,,,,,,,,,,,random +,Rand-24-minT-highconc,,volume,220.53150000000005,Hf+4,0.0174709868100191,Mg+2,0.0174709868100191,Co+2,0.0174709868100191,,,,,,,,,,,I-,0.0873549340500957,Cl-,0.0349419736200382,Br-,0.0174709868100191,,,,,,,,,,,CHCl3,2.0,C3H6O3,1.0,C3H6O,2.0,,,,,,,,,,,random +,Rand-24-maxT-highconc,,volume,320.986,Hf+4,0.0174709868100191,Mg+2,0.0174709868100191,Co+2,0.0174709868100191,,,,,,,,,,,I-,0.0873549340500957,Cl-,0.0349419736200382,Br-,0.0174709868100191,,,,,,,,,,,CHCl3,2.0,C3H6O3,1.0,C3H6O,2.0,,,,,,,,,,,random +,Rand-25-minT-lowconc,,volume,362.04,Sr+2,0.0082202311053999,Pb+2,0.0082202311053999,H3O+,0.0328809244215998,,,,,,,,,,,C6H2O4-2,0.0246606933161998,F-,0.0082202311053999,C2F6NO4S2-,0.0082202311053999,,,,,,,,,,,C6H15NO2,1.0,C6H6O2,2.0,C3H4O3,2.0,,,,,,,,,,,random +,Rand-25-maxT-lowconc,,volume,494.95,Sr+2,0.0082202311053999,Pb+2,0.0082202311053999,H3O+,0.0328809244215998,,,,,,,,,,,C6H2O4-2,0.0246606933161998,F-,0.0082202311053999,C2F6NO4S2-,0.0082202311053999,,,,,,,,,,,C6H15NO2,1.0,C6H6O2,2.0,C3H4O3,2.0,,,,,,,,,,,random +,Rand-25-minT-highconc,,volume,362.04,Sr+2,0.0174709868100191,Pb+2,0.0174709868100191,H3O+,0.0698839472400765,,,,,,,,,,,C6H2O4-2,0.0524129604300574,F-,0.0174709868100191,C2F6NO4S2-,0.0174709868100191,,,,,,,,,,,C6H15NO2,1.0,C6H6O2,2.0,C3H4O3,2.0,,,,,,,,,,,random +,Rand-25-maxT-highconc,,volume,494.95,Sr+2,0.0174709868100191,Pb+2,0.0174709868100191,H3O+,0.0698839472400765,,,,,,,,,,,C6H2O4-2,0.0524129604300574,F-,0.0174709868100191,C2F6NO4S2-,0.0174709868100191,,,,,,,,,,,C6H15NO2,1.0,C6H6O2,2.0,C3H4O3,2.0,,,,,,,,,,,random +,Rand-26-minT-lowconc,,volume,266.4375,Ag+2,0.012917506022771358,Tl+3,0.012917506022771358,,,,,,,,,,,,,AsF6-,0.03875251806831407,F2NO4S2-,0.012917506022771358,I-,0.012917506022771358,,,,,,,,,,,C2H4Cl2-ethane,2.0,C3H8O,1.0,C2H5NO,1.0,,,,,,,,,,,random +,Rand-26-maxT-lowconc,,volume,370.88,Ag+2,0.012917506022771358,Tl+3,0.012917506022771358,,,,,,,,,,,,,AsF6-,0.03875251806831407,F2NO4S2-,0.012917506022771358,I-,0.012917506022771358,,,,,,,,,,,C2H4Cl2-ethane,2.0,C3H8O,1.0,C2H5NO,1.0,,,,,,,,,,,random +,Rand-26-minT-highconc,,volume,266.4375,Ag+2,0.0274544078443158,Tl+3,0.0274544078443158,,,,,,,,,,,,,AsF6-,0.0823632235329474,F2NO4S2-,0.0274544078443158,I-,0.0274544078443158,,,,,,,,,,,C2H4Cl2-ethane,2.0,C3H8O,1.0,C2H5NO,1.0,,,,,,,,,,,random +,Rand-26-maxT-highconc,,volume,370.88,Ag+2,0.0274544078443158,Tl+3,0.0274544078443158,,,,,,,,,,,,,AsF6-,0.0823632235329474,F2NO4S2-,0.0274544078443158,I-,0.0274544078443158,,,,,,,,,,,C2H4Cl2-ethane,2.0,C3H8O,1.0,C2H5NO,1.0,,,,,,,,,,,random +,Rand-27-minT-lowconc,,volume,243.65250000000003,C9H18NO+,0.0150704236932332,Ni+2,0.0150704236932332,C8H20NO+,0.0150704236932332,,,,,,,,,,,C6H2O4-2,0.0150704236932332,F2NO4S2-,0.0150704236932332,OH-,0.0150704236932332,,,,,,,,,,,CH3NO2,2.0,C2H4Br2,1.0,C4H10O,1.0,,,,,,,,,,,random +,Rand-27-maxT-lowconc,,volume,347.225,C9H18NO+,0.0150704236932332,Ni+2,0.0150704236932332,C8H20NO+,0.0150704236932332,,,,,,,,,,,C6H2O4-2,0.0150704236932332,F2NO4S2-,0.0150704236932332,OH-,0.0150704236932332,,,,,,,,,,,CH3NO2,2.0,C2H4Br2,1.0,C4H10O,1.0,,,,,,,,,,,random +,Rand-27-minT-highconc,,volume,243.65250000000003,C9H18NO+,0.0320301424850351,Ni+2,0.0320301424850351,C8H20NO+,0.0320301424850351,,,,,,,,,,,C6H2O4-2,0.0320301424850351,F2NO4S2-,0.0320301424850351,OH-,0.0320301424850351,,,,,,,,,,,CH3NO2,2.0,C2H4Br2,1.0,C4H10O,1.0,,,,,,,,,,,random +,Rand-27-maxT-highconc,,volume,347.225,C9H18NO+,0.0320301424850351,Ni+2,0.0320301424850351,C8H20NO+,0.0320301424850351,,,,,,,,,,,C6H2O4-2,0.0320301424850351,F2NO4S2-,0.0320301424850351,OH-,0.0320301424850351,,,,,,,,,,,CH3NO2,2.0,C2H4Br2,1.0,C4H10O,1.0,,,,,,,,,,,random +,Rand-28-minT-lowconc,,volume,272.958,Hf+4,0.0090422542159399,C8H20NO+,0.0090422542159399,V+2,0.0090422542159399,,,,,,,,,,,C4BO8-,0.0452112710796997,NO3-,0.0090422542159399,Br-,0.0090422542159399,,,,,,,,,,,C6H5F,2.0,C2H6OS,1.0,C3H6O3,2.0,,,,,,,,,,,random +,Rand-28-maxT-lowconc,,volume,361.7600000000001,Hf+4,0.0090422542159399,C8H20NO+,0.0090422542159399,V+2,0.0090422542159399,,,,,,,,,,,C4BO8-,0.0452112710796997,NO3-,0.0090422542159399,Br-,0.0090422542159399,,,,,,,,,,,C6H5F,2.0,C2H6OS,1.0,C3H6O3,2.0,,,,,,,,,,,random +,Rand-28-minT-highconc,,volume,272.958,Hf+4,0.019218085491021,C8H20NO+,0.019218085491021,V+2,0.019218085491021,,,,,,,,,,,C4BO8-,0.0960904274551053,NO3-,0.019218085491021,Br-,0.019218085491021,,,,,,,,,,,C6H5F,2.0,C2H6OS,1.0,C3H6O3,2.0,,,,,,,,,,,random +,Rand-28-maxT-highconc,,volume,361.7600000000001,Hf+4,0.019218085491021,C8H20NO+,0.019218085491021,V+2,0.019218085491021,,,,,,,,,,,C4BO8-,0.0960904274551053,NO3-,0.019218085491021,Br-,0.019218085491021,,,,,,,,,,,C6H5F,2.0,C2H6OS,1.0,C3H6O3,2.0,,,,,,,,,,,random +,Rand-29-minT-lowconc,,volume,275.835,OV+2,0.0113028177699249,Fe+3,0.0113028177699249,Ni+2,0.0113028177699249,,,,,,,,,,,ClO4-,0.0339084533097748,O4P-3,0.0113028177699249,C2F6NO4S2-,0.0113028177699249,,,,,,,,,,,C6H4O4,2.0,CHCl3,1.0,C4H10O,2.0,,,,,,,,,,,random +,Rand-29-maxT-lowconc,,volume,330.486,OV+2,0.0113028177699249,Fe+3,0.0113028177699249,Ni+2,0.0113028177699249,,,,,,,,,,,ClO4-,0.0339084533097748,O4P-3,0.0113028177699249,C2F6NO4S2-,0.0113028177699249,,,,,,,,,,,C6H4O4,2.0,CHCl3,1.0,C4H10O,2.0,,,,,,,,,,,random +,Rand-29-minT-highconc,,volume,275.835,OV+2,0.0240226068637763,Fe+3,0.0240226068637763,Ni+2,0.0240226068637763,,,,,,,,,,,ClO4-,0.0720678205913289,O4P-3,0.0240226068637763,C2F6NO4S2-,0.0240226068637763,,,,,,,,,,,C6H4O4,2.0,CHCl3,1.0,C4H10O,2.0,,,,,,,,,,,random +,Rand-29-maxT-highconc,,volume,330.486,OV+2,0.0240226068637763,Fe+3,0.0240226068637763,Ni+2,0.0240226068637763,,,,,,,,,,,ClO4-,0.0720678205913289,O4P-3,0.0240226068637763,C2F6NO4S2-,0.0240226068637763,,,,,,,,,,,C6H4O4,2.0,CHCl3,1.0,C4H10O,2.0,,,,,,,,,,,random +,Rand-30-minT-lowconc,,volume,258.3,Cd+2,0.0090422542159399,Cu+2,0.0090422542159399,Tl+3,0.0090422542159399,,,,,,,,,,,NO3-,0.0452112710796997,BF4-,0.0090422542159399,CH3O-,0.0090422542159399,,,,,,,,,,,CH4N2O,1.0,C4H7N,2.0,C4H5N,2.0,,,,,,,,,,,random +,Rand-30-maxT-lowconc,,volume,388.17,Cd+2,0.0090422542159399,Cu+2,0.0090422542159399,Tl+3,0.0090422542159399,,,,,,,,,,,NO3-,0.0452112710796997,BF4-,0.0090422542159399,CH3O-,0.0090422542159399,,,,,,,,,,,CH4N2O,1.0,C4H7N,2.0,C4H5N,2.0,,,,,,,,,,,random +,Rand-30-minT-highconc,,volume,258.3,Cd+2,0.019218085491021,Cu+2,0.019218085491021,Tl+3,0.019218085491021,,,,,,,,,,,NO3-,0.0960904274551053,BF4-,0.019218085491021,CH3O-,0.019218085491021,,,,,,,,,,,CH4N2O,1.0,C4H7N,2.0,C4H5N,2.0,,,,,,,,,,,random +,Rand-30-maxT-highconc,,volume,388.17,Cd+2,0.019218085491021,Cu+2,0.019218085491021,Tl+3,0.019218085491021,,,,,,,,,,,NO3-,0.0960904274551053,BF4-,0.019218085491021,CH3O-,0.019218085491021,,,,,,,,,,,CH4N2O,1.0,C4H7N,2.0,C4H5N,2.0,,,,,,,,,,,random +,Rand-31-minT-lowconc,,volume,232.19,Hg+2,0.0090422542159399,Fe+3,0.0090422542159399,Mn+2,0.0090422542159399,,,,,,,,,,,Cl-,0.0452112710796997,AsF6-,0.0090422542159399,BH4-,0.0090422542159399,,,,,,,,,,,C3H9O4P,2.0,C2H6O2,2.0,CH2Cl2,2.0,,,,,,,,,,,random +,Rand-31-maxT-lowconc,,volume,396.7516666666666,Hg+2,0.0090422542159399,Fe+3,0.0090422542159399,Mn+2,0.0090422542159399,,,,,,,,,,,Cl-,0.0452112710796997,AsF6-,0.0090422542159399,BH4-,0.0090422542159399,,,,,,,,,,,C3H9O4P,2.0,C2H6O2,2.0,CH2Cl2,2.0,,,,,,,,,,,random +,Rand-31-minT-highconc,,volume,232.19,Hg+2,0.019218085491021,Fe+3,0.019218085491021,Mn+2,0.019218085491021,,,,,,,,,,,Cl-,0.0960904274551053,AsF6-,0.019218085491021,BH4-,0.019218085491021,,,,,,,,,,,C3H9O4P,2.0,C2H6O2,2.0,CH2Cl2,2.0,,,,,,,,,,,random +,Rand-31-maxT-highconc,,volume,396.7516666666666,Hg+2,0.019218085491021,Fe+3,0.019218085491021,Mn+2,0.019218085491021,,,,,,,,,,,Cl-,0.0960904274551053,AsF6-,0.019218085491021,BH4-,0.019218085491021,,,,,,,,,,,C3H9O4P,2.0,C2H6O2,2.0,CH2Cl2,2.0,,,,,,,,,,,random +,Rand-32-minT-lowconc,,volume,375.305,Pt+2,0.0150704236932332,Ti+,0.0150704236932332,C8H20NO+,0.0150704236932332,,,,,,,,,,,F-,0.0150704236932332,C2F6NO4S2-,0.0150704236932332,CO3-2,0.0150704236932332,,,,,,,,,,,C6H15N,2.0,C2H5NO,2.0,C14H8O2,2.0,,,,,,,,,,,random +,Rand-32-maxT-lowconc,,volume,477.81833333333327,Pt+2,0.0150704236932332,Ti+,0.0150704236932332,C8H20NO+,0.0150704236932332,,,,,,,,,,,F-,0.0150704236932332,C2F6NO4S2-,0.0150704236932332,CO3-2,0.0150704236932332,,,,,,,,,,,C6H15N,2.0,C2H5NO,2.0,C14H8O2,2.0,,,,,,,,,,,random +,Rand-32-minT-highconc,,volume,375.305,Pt+2,0.0320301424850351,Ti+,0.0320301424850351,C8H20NO+,0.0320301424850351,,,,,,,,,,,F-,0.0320301424850351,C2F6NO4S2-,0.0320301424850351,CO3-2,0.0320301424850351,,,,,,,,,,,C6H15N,2.0,C2H5NO,2.0,C14H8O2,2.0,,,,,,,,,,,random +,Rand-32-maxT-highconc,,volume,477.81833333333327,Pt+2,0.0320301424850351,Ti+,0.0320301424850351,C8H20NO+,0.0320301424850351,,,,,,,,,,,F-,0.0320301424850351,C2F6NO4S2-,0.0320301424850351,CO3-2,0.0320301424850351,,,,,,,,,,,C6H15N,2.0,C2H5NO,2.0,C14H8O2,2.0,,,,,,,,,,,random +,Rand-33-minT-lowconc,,volume,229.39,Na+,0.0113028177699249,Mg+2,0.0113028177699249,Cr+2,0.0113028177699249,,,,,,,,,,,C4BO8-,0.0339084533097748,F2NO4S2-,0.0113028177699249,NO3-,0.0113028177699249,,,,,,,,,,,C3H3FO3,2.0,C4H10O,2.0,C4H8O2,2.0,,,,,,,,,,,random +,Rand-33-maxT-lowconc,,volume,358.05499999999995,Na+,0.0113028177699249,Mg+2,0.0113028177699249,Cr+2,0.0113028177699249,,,,,,,,,,,C4BO8-,0.0339084533097748,F2NO4S2-,0.0113028177699249,NO3-,0.0113028177699249,,,,,,,,,,,C3H3FO3,2.0,C4H10O,2.0,C4H8O2,2.0,,,,,,,,,,,random +,Rand-33-minT-highconc,,volume,229.39,Na+,0.0240226068637763,Mg+2,0.0240226068637763,Cr+2,0.0240226068637763,,,,,,,,,,,C4BO8-,0.0720678205913289,F2NO4S2-,0.0240226068637763,NO3-,0.0240226068637763,,,,,,,,,,,C3H3FO3,2.0,C4H10O,2.0,C4H8O2,2.0,,,,,,,,,,,random +,Rand-33-maxT-highconc,,volume,358.05499999999995,Na+,0.0240226068637763,Mg+2,0.0240226068637763,Cr+2,0.0240226068637763,,,,,,,,,,,C4BO8-,0.0720678205913289,F2NO4S2-,0.0240226068637763,NO3-,0.0240226068637763,,,,,,,,,,,C3H3FO3,2.0,C4H10O,2.0,C4H8O2,2.0,,,,,,,,,,,random +,Rand-34-minT-lowconc,,volume,276.15000000000003,C4H12NO+,0.0113028177699249,Zn+2,0.0113028177699249,Cd+2,0.0113028177699249,,,,,,,,,,,C2F6NO4S2-,0.0339084533097748,ClO4-,0.0113028177699249,C4BO8-,0.0113028177699249,,,,,,,,,,,C4H5N,2.0,C6H18N3OP,2.0,C4H8O3,2.0,,,,,,,,,,,random +,Rand-34-maxT-lowconc,,volume,408.1833333333333,C4H12NO+,0.0113028177699249,Zn+2,0.0113028177699249,Cd+2,0.0113028177699249,,,,,,,,,,,C2F6NO4S2-,0.0339084533097748,ClO4-,0.0113028177699249,C4BO8-,0.0113028177699249,,,,,,,,,,,C4H5N,2.0,C6H18N3OP,2.0,C4H8O3,2.0,,,,,,,,,,,random +,Rand-34-minT-highconc,,volume,276.15000000000003,C4H12NO+,0.0240226068637763,Zn+2,0.0240226068637763,Cd+2,0.0240226068637763,,,,,,,,,,,C2F6NO4S2-,0.0720678205913289,ClO4-,0.0240226068637763,C4BO8-,0.0240226068637763,,,,,,,,,,,C4H5N,2.0,C6H18N3OP,2.0,C4H8O3,2.0,,,,,,,,,,,random +,Rand-34-maxT-highconc,,volume,408.1833333333333,C4H12NO+,0.0240226068637763,Zn+2,0.0240226068637763,Cd+2,0.0240226068637763,,,,,,,,,,,C2F6NO4S2-,0.0720678205913289,ClO4-,0.0240226068637763,C4BO8-,0.0240226068637763,,,,,,,,,,,C4H5N,2.0,C6H18N3OP,2.0,C4H8O3,2.0,,,,,,,,,,,random +,Rand-35-minT-lowconc,,volume,262.10625,C9H20N+piper,0.0150704236932332,C11H24N+,0.0150704236932332,Cu+,0.0150704236932332,,,,,,,,,,,AsF6-,0.0150704236932332,OH-,0.0150704236932332,F6P-,0.0150704236932332,,,,,,,,,,,C4H5N,1.0,C6H6,1.0,C4H5F3O2,2.0,,,,,,,,,,,random +,Rand-35-maxT-lowconc,,volume,346.0375,C9H20N+piper,0.0150704236932332,C11H24N+,0.0150704236932332,Cu+,0.0150704236932332,,,,,,,,,,,AsF6-,0.0150704236932332,OH-,0.0150704236932332,F6P-,0.0150704236932332,,,,,,,,,,,C4H5N,1.0,C6H6,1.0,C4H5F3O2,2.0,,,,,,,,,,,random +,Rand-35-minT-highconc,,volume,262.10625,C9H20N+piper,0.0320301424850351,C11H24N+,0.0320301424850351,Cu+,0.0320301424850351,,,,,,,,,,,AsF6-,0.0320301424850351,OH-,0.0320301424850351,F6P-,0.0320301424850351,,,,,,,,,,,C4H5N,1.0,C6H6,1.0,C4H5F3O2,2.0,,,,,,,,,,,random +,Rand-35-maxT-highconc,,volume,346.0375,C9H20N+piper,0.0320301424850351,C11H24N+,0.0320301424850351,Cu+,0.0320301424850351,,,,,,,,,,,AsF6-,0.0320301424850351,OH-,0.0320301424850351,F6P-,0.0320301424850351,,,,,,,,,,,C4H5N,1.0,C6H6,1.0,C4H5F3O2,2.0,,,,,,,,,,,random +,Rand-36-minT-lowconc,,volume,344.61,C9H18NO+,0.0258350120455427,C11H24N+,0.0129175060227713,H3O+,0.0129175060227713,,,,,,,,,,,C6H2O4-2,0.0129175060227713,C4BO8-,0.0129175060227713,F-,0.0129175060227713,,,,,,,,,,,C4H8O3,2.0,CH4N2O,2.0,,,,,,,,,,,,,random +,Rand-36-maxT-lowconc,,volume,405.08,C9H18NO+,0.0258350120455427,C11H24N+,0.0129175060227713,H3O+,0.0129175060227713,,,,,,,,,,,C6H2O4-2,0.0129175060227713,C4BO8-,0.0129175060227713,F-,0.0129175060227713,,,,,,,,,,,C4H8O3,2.0,CH4N2O,2.0,,,,,,,,,,,,,random +,Rand-36-minT-highconc,,volume,344.61,C9H18NO+,0.0549088156886316,C11H24N+,0.0274544078443158,H3O+,0.0274544078443158,,,,,,,,,,,C6H2O4-2,0.0274544078443158,C4BO8-,0.0274544078443158,F-,0.0274544078443158,,,,,,,,,,,C4H8O3,2.0,CH4N2O,2.0,,,,,,,,,,,,,random +,Rand-36-maxT-highconc,,volume,405.08,C9H18NO+,0.0549088156886316,C11H24N+,0.0274544078443158,H3O+,0.0274544078443158,,,,,,,,,,,C6H2O4-2,0.0274544078443158,C4BO8-,0.0274544078443158,F-,0.0274544078443158,,,,,,,,,,,C4H8O3,2.0,CH4N2O,2.0,,,,,,,,,,,,,random +,Rand-37-minT-lowconc,,volume,302.925,O2V+,0.0347779008305382,Fe+3,0.0069555801661076,Sn+2,0.0069555801661076,,,,,,,,,,,CO3-2,0.0278223206644306,AsF6-,0.0069555801661076,F2O2P-,0.0069555801661076,,,,,,,,,,,C6H5F,2.0,C6H6O2,1.0,CCl4,1.0,,,,,,,,,,,random +,Rand-37-maxT-lowconc,,volume,386.10375,O2V+,0.0347779008305382,Fe+3,0.0069555801661076,Sn+2,0.0069555801661076,,,,,,,,,,,CO3-2,0.0278223206644306,AsF6-,0.0069555801661076,F2O2P-,0.0069555801661076,,,,,,,,,,,C6H5F,2.0,C6H6O2,1.0,CCl4,1.0,,,,,,,,,,,random +,Rand-37-minT-highconc,,volume,302.925,O2V+,0.073915713427004,Fe+3,0.0147831426854008,Sn+2,0.0147831426854008,,,,,,,,,,,CO3-2,0.0591325707416032,AsF6-,0.0147831426854008,F2O2P-,0.0147831426854008,,,,,,,,,,,C6H5F,2.0,C6H6O2,1.0,CCl4,1.0,,,,,,,,,,,random +,Rand-37-maxT-highconc,,volume,386.10375,O2V+,0.073915713427004,Fe+3,0.0147831426854008,Sn+2,0.0147831426854008,,,,,,,,,,,CO3-2,0.0591325707416032,AsF6-,0.0147831426854008,F2O2P-,0.0147831426854008,,,,,,,,,,,C6H5F,2.0,C6H6O2,1.0,CCl4,1.0,,,,,,,,,,,random +,Rand-38-minT-lowconc,,volume,261.66,Cr+2,0.0082202311053999,K+,0.0328809244215998,Cu+2,0.0082202311053999,,,,,,,,,,,O4S-2,0.0246606933161998,CF3O3S-,0.0082202311053999,ClO4-,0.0082202311053999,,,,,,,,,,,C6H18N3OP,2.0,C4H6O2,1.0,C4H11NO,2.0,,,,,,,,,,,random +,Rand-38-maxT-lowconc,,volume,431.11,Cr+2,0.0082202311053999,K+,0.0328809244215998,Cu+2,0.0082202311053999,,,,,,,,,,,O4S-2,0.0246606933161998,CF3O3S-,0.0082202311053999,ClO4-,0.0082202311053999,,,,,,,,,,,C6H18N3OP,2.0,C4H6O2,1.0,C4H11NO,2.0,,,,,,,,,,,random +,Rand-38-minT-highconc,,volume,261.66,Cr+2,0.0174709868100191,K+,0.0698839472400765,Cu+2,0.0174709868100191,,,,,,,,,,,O4S-2,0.0524129604300574,CF3O3S-,0.0174709868100191,ClO4-,0.0174709868100191,,,,,,,,,,,C6H18N3OP,2.0,C4H6O2,1.0,C4H11NO,2.0,,,,,,,,,,,random +,Rand-38-maxT-highconc,,volume,431.11,Cr+2,0.0174709868100191,K+,0.0698839472400765,Cu+2,0.0174709868100191,,,,,,,,,,,O4S-2,0.0524129604300574,CF3O3S-,0.0174709868100191,ClO4-,0.0174709868100191,,,,,,,,,,,C6H18N3OP,2.0,C4H6O2,1.0,C4H11NO,2.0,,,,,,,,,,,random +,Rand-39-minT-lowconc,,volume,319.2,C16H36P+,0.0129175060227713,O2V+,0.0129175060227713,Sn+2,0.0129175060227713,,,,,,,,,,,C4BO8-,0.0258350120455427,C3H7O-,0.0129175060227713,NO3-,0.0129175060227713,,,,,,,,,,,C2H4O4S,2.0,C3H8O3S,2.0,C6H6,2.0,,,,,,,,,,,random +,Rand-39-maxT-lowconc,,volume,399.95,C16H36P+,0.0129175060227713,O2V+,0.0129175060227713,Sn+2,0.0129175060227713,,,,,,,,,,,C4BO8-,0.0258350120455427,C3H7O-,0.0129175060227713,NO3-,0.0129175060227713,,,,,,,,,,,C2H4O4S,2.0,C3H8O3S,2.0,C6H6,2.0,,,,,,,,,,,random +,Rand-39-minT-highconc,,volume,319.2,C16H36P+,0.0274544078443158,O2V+,0.0274544078443158,Sn+2,0.0274544078443158,,,,,,,,,,,C4BO8-,0.0549088156886316,C3H7O-,0.0274544078443158,NO3-,0.0274544078443158,,,,,,,,,,,C2H4O4S,2.0,C3H8O3S,2.0,C6H6,2.0,,,,,,,,,,,random +,Rand-39-maxT-highconc,,volume,399.95,C16H36P+,0.0274544078443158,O2V+,0.0274544078443158,Sn+2,0.0274544078443158,,,,,,,,,,,C4BO8-,0.0549088156886316,C3H7O-,0.0274544078443158,NO3-,0.0274544078443158,,,,,,,,,,,C2H4O4S,2.0,C3H8O3S,2.0,C6H6,2.0,,,,,,,,,,,random +,Rand-40-minT-lowconc,,volume,217.42875,C16H36P+,0.0129175060227713,Pt+2,0.0129175060227713,Tl+3,0.0129175060227713,,,,,,,,,,,CHO3-,0.0258350120455427,C3H7O-,0.0129175060227713,O4P-3,0.0129175060227713,,,,,,,,,,,C6H15O4P,1.0,C5H4F8O,2.0,CHBr3,1.0,,,,,,,,,,,random +,Rand-40-maxT-lowconc,,volume,394.84375,C16H36P+,0.0129175060227713,Pt+2,0.0129175060227713,Tl+3,0.0129175060227713,,,,,,,,,,,CHO3-,0.0258350120455427,C3H7O-,0.0129175060227713,O4P-3,0.0129175060227713,,,,,,,,,,,C6H15O4P,1.0,C5H4F8O,2.0,CHBr3,1.0,,,,,,,,,,,random +,Rand-40-minT-highconc,,volume,217.42875,C16H36P+,0.0274544078443158,Pt+2,0.0274544078443158,Tl+3,0.0274544078443158,,,,,,,,,,,CHO3-,0.0549088156886316,C3H7O-,0.0274544078443158,O4P-3,0.0274544078443158,,,,,,,,,,,C6H15O4P,1.0,C5H4F8O,2.0,CHBr3,1.0,,,,,,,,,,,random +,Rand-40-maxT-highconc,,volume,394.84375,C16H36P+,0.0274544078443158,Pt+2,0.0274544078443158,Tl+3,0.0274544078443158,,,,,,,,,,,CHO3-,0.0549088156886316,C3H7O-,0.0274544078443158,O4P-3,0.0274544078443158,,,,,,,,,,,C6H15O4P,1.0,C5H4F8O,2.0,CHBr3,1.0,,,,,,,,,,,random +,Rand-41-minT-lowconc,,volume,235.4625,Ca+2,0.0082202311053999,Cr+2,0.0082202311053999,Rb+,0.0328809244215998,,,,,,,,,,,O4S-2,0.0246606933161998,ClO4-,0.0082202311053999,F2O2P-,0.0082202311053999,,,,,,,,,,,C4H11NO,1.0,C9H19NO,1.0,C3H6O,2.0,,,,,,,,,,,random +,Rand-41-maxT-lowconc,,volume,363.375,Ca+2,0.0082202311053999,Cr+2,0.0082202311053999,Rb+,0.0328809244215998,,,,,,,,,,,O4S-2,0.0246606933161998,ClO4-,0.0082202311053999,F2O2P-,0.0082202311053999,,,,,,,,,,,C4H11NO,1.0,C9H19NO,1.0,C3H6O,2.0,,,,,,,,,,,random +,Rand-41-minT-highconc,,volume,235.4625,Ca+2,0.0174709868100191,Cr+2,0.0174709868100191,Rb+,0.0698839472400765,,,,,,,,,,,O4S-2,0.0524129604300574,ClO4-,0.0174709868100191,F2O2P-,0.0174709868100191,,,,,,,,,,,C4H11NO,1.0,C9H19NO,1.0,C3H6O,2.0,,,,,,,,,,,random +,Rand-41-maxT-highconc,,volume,363.375,Ca+2,0.0174709868100191,Cr+2,0.0174709868100191,Rb+,0.0698839472400765,,,,,,,,,,,O4S-2,0.0524129604300574,ClO4-,0.0174709868100191,F2O2P-,0.0174709868100191,,,,,,,,,,,C4H11NO,1.0,C9H19NO,1.0,C3H6O,2.0,,,,,,,,,,,random +,Rand-42-minT-lowconc,,volume,280.74375000000003,Be+2,0.0100469491288221,C4H12NO+,0.0301408473864664,Y+3,0.0100469491288221,,,,,,,,,,,O4P-3,0.0200938982576443,F2O2P-,0.0100469491288221,ClO4-,0.0100469491288221,,,,,,,,,,,C9H18NO,2.0,C2H4Cl2-ethane,1.0,CHCl3,1.0,,,,,,,,,,,random +,Rand-42-maxT-lowconc,,volume,385.2725,Be+2,0.0100469491288221,C4H12NO+,0.0301408473864664,Y+3,0.0100469491288221,,,,,,,,,,,O4P-3,0.0200938982576443,F2O2P-,0.0100469491288221,ClO4-,0.0100469491288221,,,,,,,,,,,C9H18NO,2.0,C2H4Cl2-ethane,1.0,CHCl3,1.0,,,,,,,,,,,random +,Rand-42-minT-highconc,,volume,280.74375000000003,Be+2,0.0213534283233567,C4H12NO+,0.0640602849700702,Y+3,0.0213534283233567,,,,,,,,,,,O4P-3,0.0427068566467134,F2O2P-,0.0213534283233567,ClO4-,0.0213534283233567,,,,,,,,,,,C9H18NO,2.0,C2H4Cl2-ethane,1.0,CHCl3,1.0,,,,,,,,,,,random +,Rand-42-maxT-highconc,,volume,385.2725,Be+2,0.0213534283233567,C4H12NO+,0.0640602849700702,Y+3,0.0213534283233567,,,,,,,,,,,O4P-3,0.0427068566467134,F2O2P-,0.0213534283233567,ClO4-,0.0213534283233567,,,,,,,,,,,C9H18NO,2.0,C2H4Cl2-ethane,1.0,CHCl3,1.0,,,,,,,,,,,random +,Rand-43-minT-lowconc,,volume,292.32,K+,0.0150704236932332,Co+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,C6H2O4-2,0.0150704236932332,BF4-,0.0150704236932332,CO3-2,0.0150704236932332,,,,,,,,,,,C4H8O3,1.0,C3H7NO-dimethyl,1.0,C2H4Br2,1.0,,,,,,,,,,,random +,Rand-43-maxT-lowconc,,volume,400.58333333333326,K+,0.0150704236932332,Co+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,C6H2O4-2,0.0150704236932332,BF4-,0.0150704236932332,CO3-2,0.0150704236932332,,,,,,,,,,,C4H8O3,1.0,C3H7NO-dimethyl,1.0,C2H4Br2,1.0,,,,,,,,,,,random +,Rand-43-minT-highconc,,volume,292.32,K+,0.0320301424850351,Co+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,C6H2O4-2,0.0320301424850351,BF4-,0.0320301424850351,CO3-2,0.0320301424850351,,,,,,,,,,,C4H8O3,1.0,C3H7NO-dimethyl,1.0,C2H4Br2,1.0,,,,,,,,,,,random +,Rand-43-maxT-highconc,,volume,400.58333333333326,K+,0.0320301424850351,Co+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,C6H2O4-2,0.0320301424850351,BF4-,0.0320301424850351,CO3-2,0.0320301424850351,,,,,,,,,,,C4H8O3,1.0,C3H7NO-dimethyl,1.0,C2H4Br2,1.0,,,,,,,,,,,random +,Rand-44-minT-lowconc,,volume,230.755,Fe+3,0.0069555801661076,C6H15NO2+,0.0347779008305382,Sn+2,0.0069555801661076,,,,,,,,,,,O4S-2,0.0278223206644306,C2H3O2-,0.0069555801661076,CF3O3S-,0.0069555801661076,,,,,,,,,,,C6H15N,2.0,CCl4,2.0,C4H5N,2.0,,,,,,,,,,,random +,Rand-44-maxT-lowconc,,volume,353.30499999999995,Fe+3,0.0069555801661076,C6H15NO2+,0.0347779008305382,Sn+2,0.0069555801661076,,,,,,,,,,,O4S-2,0.0278223206644306,C2H3O2-,0.0069555801661076,CF3O3S-,0.0069555801661076,,,,,,,,,,,C6H15N,2.0,CCl4,2.0,C4H5N,2.0,,,,,,,,,,,random +,Rand-44-minT-highconc,,volume,230.755,Fe+3,0.0147831426854008,C6H15NO2+,0.073915713427004,Sn+2,0.0147831426854008,,,,,,,,,,,O4S-2,0.0591325707416032,C2H3O2-,0.0147831426854008,CF3O3S-,0.0147831426854008,,,,,,,,,,,C6H15N,2.0,CCl4,2.0,C4H5N,2.0,,,,,,,,,,,random +,Rand-44-maxT-highconc,,volume,353.30499999999995,Fe+3,0.0147831426854008,C6H15NO2+,0.073915713427004,Sn+2,0.0147831426854008,,,,,,,,,,,O4S-2,0.0591325707416032,C2H3O2-,0.0147831426854008,CF3O3S-,0.0147831426854008,,,,,,,,,,,C6H15N,2.0,CCl4,2.0,C4H5N,2.0,,,,,,,,,,,random +,Rand-45-minT-lowconc,,volume,215.7225,K+,0.0150704236932332,Cu+2,0.0150704236932332,C6H11N2+,0.0150704236932332,,,,,,,,,,,AsF6-,0.0150704236932332,NO3-,0.0150704236932332,C6H2O4-2,0.0150704236932332,,,,,,,,,,,C4H8O3,1.0,C6H15NO2,1.0,CH3OH,2.0,,,,,,,,,,,random +,Rand-45-maxT-lowconc,,volume,355.87,K+,0.0150704236932332,Cu+2,0.0150704236932332,C6H11N2+,0.0150704236932332,,,,,,,,,,,AsF6-,0.0150704236932332,NO3-,0.0150704236932332,C6H2O4-2,0.0150704236932332,,,,,,,,,,,C4H8O3,1.0,C6H15NO2,1.0,CH3OH,2.0,,,,,,,,,,,random +,Rand-45-minT-highconc,,volume,215.7225,K+,0.0320301424850351,Cu+2,0.0320301424850351,C6H11N2+,0.0320301424850351,,,,,,,,,,,AsF6-,0.0320301424850351,NO3-,0.0320301424850351,C6H2O4-2,0.0320301424850351,,,,,,,,,,,C4H8O3,1.0,C6H15NO2,1.0,CH3OH,2.0,,,,,,,,,,,random +,Rand-45-maxT-highconc,,volume,355.87,K+,0.0320301424850351,Cu+2,0.0320301424850351,C6H11N2+,0.0320301424850351,,,,,,,,,,,AsF6-,0.0320301424850351,NO3-,0.0320301424850351,C6H2O4-2,0.0320301424850351,,,,,,,,,,,C4H8O3,1.0,C6H15NO2,1.0,CH3OH,2.0,,,,,,,,,,,random +,Rand-46-minT-lowconc,,volume,232.8375,Rb+,0.0129175060227713,V+2,0.0129175060227713,C16H36P+,0.0129175060227713,,,,,,,,,,,BH4-,0.0258350120455427,CH3O-,0.0129175060227713,C2H5O-,0.0129175060227713,,,,,,,,,,,CCl4,1.0,C3H6O,1.0,C6H5F,2.0,,,,,,,,,,,random +,Rand-46-maxT-lowconc,,volume,331.24125,Rb+,0.0129175060227713,V+2,0.0129175060227713,C16H36P+,0.0129175060227713,,,,,,,,,,,BH4-,0.0258350120455427,CH3O-,0.0129175060227713,C2H5O-,0.0129175060227713,,,,,,,,,,,CCl4,1.0,C3H6O,1.0,C6H5F,2.0,,,,,,,,,,,random +,Rand-46-minT-highconc,,volume,232.8375,Rb+,0.0274544078443158,V+2,0.0274544078443158,C16H36P+,0.0274544078443158,,,,,,,,,,,BH4-,0.0549088156886316,CH3O-,0.0274544078443158,C2H5O-,0.0274544078443158,,,,,,,,,,,CCl4,1.0,C3H6O,1.0,C6H5F,2.0,,,,,,,,,,,random +,Rand-46-maxT-highconc,,volume,331.24125,Rb+,0.0274544078443158,V+2,0.0274544078443158,C16H36P+,0.0274544078443158,,,,,,,,,,,BH4-,0.0549088156886316,CH3O-,0.0274544078443158,C2H5O-,0.0274544078443158,,,,,,,,,,,CCl4,1.0,C3H6O,1.0,C6H5F,2.0,,,,,,,,,,,random +,Rand-47-minT-lowconc,,volume,314.21250000000003,C12H14N2+2,0.0129175060227713,Cu+,0.0129175060227713,C9H20N+pyro,0.0129175060227713,,,,,,,,,,,CH3O-,0.0258350120455427,ClO4-,0.0129175060227713,OH-,0.0129175060227713,,,,,,,,,,,C2H4Cl2-ethane,2.0,C4H7N,1.0,C14H8O2,1.0,,,,,,,,,,,random +,Rand-47-maxT-lowconc,,volume,417.02625,C12H14N2+2,0.0129175060227713,Cu+,0.0129175060227713,C9H20N+pyro,0.0129175060227713,,,,,,,,,,,CH3O-,0.0258350120455427,ClO4-,0.0129175060227713,OH-,0.0129175060227713,,,,,,,,,,,C2H4Cl2-ethane,2.0,C4H7N,1.0,C14H8O2,1.0,,,,,,,,,,,random +,Rand-47-minT-highconc,,volume,314.21250000000003,C12H14N2+2,0.0274544078443158,Cu+,0.0274544078443158,C9H20N+pyro,0.0274544078443158,,,,,,,,,,,CH3O-,0.0549088156886316,ClO4-,0.0274544078443158,OH-,0.0274544078443158,,,,,,,,,,,C2H4Cl2-ethane,2.0,C4H7N,1.0,C14H8O2,1.0,,,,,,,,,,,random +,Rand-47-maxT-highconc,,volume,417.02625,C12H14N2+2,0.0274544078443158,Cu+,0.0274544078443158,C9H20N+pyro,0.0274544078443158,,,,,,,,,,,CH3O-,0.0549088156886316,ClO4-,0.0274544078443158,OH-,0.0274544078443158,,,,,,,,,,,C2H4Cl2-ethane,2.0,C4H7N,1.0,C14H8O2,1.0,,,,,,,,,,,random +,Rand-48-minT-lowconc,,volume,280.0,Rb+,0.0150704236932332,Sn+2,0.0150704236932332,K+,0.0150704236932332,,,,,,,,,,,C9H18NO-,0.0150704236932332,BH4-,0.0150704236932332,C6H2O4-2,0.0150704236932332,,,,,,,,,,,C2H6OS,2.0,C6H6,2.0,C4H6O2,2.0,,,,,,,,,,,random +,Rand-48-maxT-lowconc,,volume,409.13333333333327,Rb+,0.0150704236932332,Sn+2,0.0150704236932332,K+,0.0150704236932332,,,,,,,,,,,C9H18NO-,0.0150704236932332,BH4-,0.0150704236932332,C6H2O4-2,0.0150704236932332,,,,,,,,,,,C2H6OS,2.0,C6H6,2.0,C4H6O2,2.0,,,,,,,,,,,random +,Rand-48-minT-highconc,,volume,280.0,Rb+,0.0320301424850351,Sn+2,0.0320301424850351,K+,0.0320301424850351,,,,,,,,,,,C9H18NO-,0.0320301424850351,BH4-,0.0320301424850351,C6H2O4-2,0.0320301424850351,,,,,,,,,,,C2H6OS,2.0,C6H6,2.0,C4H6O2,2.0,,,,,,,,,,,random +,Rand-48-maxT-highconc,,volume,409.13333333333327,Rb+,0.0320301424850351,Sn+2,0.0320301424850351,K+,0.0320301424850351,,,,,,,,,,,C9H18NO-,0.0320301424850351,BH4-,0.0320301424850351,C6H2O4-2,0.0320301424850351,,,,,,,,,,,C2H6OS,2.0,C6H6,2.0,C4H6O2,2.0,,,,,,,,,,,random +,Rand-49-minT-lowconc,,volume,310.45,C9H18NO+,0.0129175060227713,C6H11N2+,0.0129175060227713,Cd+2,0.0129175060227713,,,,,,,,,,,F-,0.0258350120455427,OH-,0.0129175060227713,NO3-,0.0129175060227713,,,,,,,,,,,C6H6O2,2.0,C3H9O4P,2.0,C4H10O2,2.0,,,,,,,,,,,random +,Rand-49-maxT-lowconc,,volume,439.5333333333333,C9H18NO+,0.0129175060227713,C6H11N2+,0.0129175060227713,Cd+2,0.0129175060227713,,,,,,,,,,,F-,0.0258350120455427,OH-,0.0129175060227713,NO3-,0.0129175060227713,,,,,,,,,,,C6H6O2,2.0,C3H9O4P,2.0,C4H10O2,2.0,,,,,,,,,,,random +,Rand-49-minT-highconc,,volume,310.45,C9H18NO+,0.0274544078443158,C6H11N2+,0.0274544078443158,Cd+2,0.0274544078443158,,,,,,,,,,,F-,0.0549088156886316,OH-,0.0274544078443158,NO3-,0.0274544078443158,,,,,,,,,,,C6H6O2,2.0,C3H9O4P,2.0,C4H10O2,2.0,,,,,,,,,,,random +,Rand-49-maxT-highconc,,volume,439.5333333333333,C9H18NO+,0.0274544078443158,C6H11N2+,0.0274544078443158,Cd+2,0.0274544078443158,,,,,,,,,,,F-,0.0549088156886316,OH-,0.0274544078443158,NO3-,0.0274544078443158,,,,,,,,,,,C6H6O2,2.0,C3H9O4P,2.0,C4H10O2,2.0,,,,,,,,,,,random +,Rand-50-minT-lowconc,,volume,258.594,Tl+3,0.0100469491288221,Rb+,0.0100469491288221,Sn+2,0.0100469491288221,,,,,,,,,,,BF4-,0.0401877965152886,C2H5O-,0.0100469491288221,F2O2P-,0.0100469491288221,,,,,,,,,,,C4H8O,1.0,C2H4Br2,2.0,C4H5N,2.0,,,,,,,,,,,random +,Rand-50-maxT-lowconc,,volume,372.21,Tl+3,0.0100469491288221,Rb+,0.0100469491288221,Sn+2,0.0100469491288221,,,,,,,,,,,BF4-,0.0401877965152886,C2H5O-,0.0100469491288221,F2O2P-,0.0100469491288221,,,,,,,,,,,C4H8O,1.0,C2H4Br2,2.0,C4H5N,2.0,,,,,,,,,,,random +,Rand-50-minT-highconc,,volume,258.594,Tl+3,0.0213534283233567,Rb+,0.0213534283233567,Sn+2,0.0213534283233567,,,,,,,,,,,BF4-,0.0854137132934269,C2H5O-,0.0213534283233567,F2O2P-,0.0213534283233567,,,,,,,,,,,C4H8O,1.0,C2H4Br2,2.0,C4H5N,2.0,,,,,,,,,,,random +,Rand-50-maxT-highconc,,volume,372.21,Tl+3,0.0213534283233567,Rb+,0.0213534283233567,Sn+2,0.0213534283233567,,,,,,,,,,,BF4-,0.0854137132934269,C2H5O-,0.0213534283233567,F2O2P-,0.0213534283233567,,,,,,,,,,,C4H8O,1.0,C2H4Br2,2.0,C4H5N,2.0,,,,,,,,,,,random +,aprotic-1-minT-lowconc,,volume,281.589,Zr+4,0.0082202311053999,In+3,0.0082202311053999,Na+,0.0082202311053999,,,,,,,,,,,CH3O-,0.0657618488431996,,,,,,,,,,,,,,,C4H6O3,1.0,C2H4Br2,2.0,C3H6O3,2.0,,,,,,,,,,,random +,aprotic-1-maxT-lowconc,,volume,390.07,Zr+4,0.0082202311053999,In+3,0.0082202311053999,Na+,0.0082202311053999,,,,,,,,,,,CH3O-,0.0657618488431996,,,,,,,,,,,,,,,C4H6O3,1.0,C2H4Br2,2.0,C3H6O3,2.0,,,,,,,,,,,random +,aprotic-1-minT-highconc,,volume,281.589,Zr+4,0.0174709868100191,In+3,0.0174709868100191,Na+,0.0174709868100191,,,,,,,,,,,CH3O-,0.1397678944801531,,,,,,,,,,,,,,,C4H6O3,1.0,C2H4Br2,2.0,C3H6O3,2.0,,,,,,,,,,,random +,aprotic-1-maxT-highconc,,volume,390.07,Zr+4,0.0174709868100191,In+3,0.0174709868100191,Na+,0.0174709868100191,,,,,,,,,,,CH3O-,0.1397678944801531,,,,,,,,,,,,,,,C4H6O3,1.0,C2H4Br2,2.0,C3H6O3,2.0,,,,,,,,,,,random +,aprotic-2-minT-lowconc,,volume,249.9,Ag+2,0.0150704236932332,Ni+2,0.0150704236932332,Sn+2,0.0150704236932332,,,,,,,,,,,O4P-3,0.0150704236932332,CH3O-,0.0150704236932332,CO3-2,0.0150704236932332,,,,,,,,,,,C2H4Cl2-ethane,2.0,,,,,,,,,,,,,,,random +,aprotic-2-maxT-lowconc,,volume,338.2,Ag+2,0.0150704236932332,Ni+2,0.0150704236932332,Sn+2,0.0150704236932332,,,,,,,,,,,O4P-3,0.0150704236932332,CH3O-,0.0150704236932332,CO3-2,0.0150704236932332,,,,,,,,,,,C2H4Cl2-ethane,2.0,,,,,,,,,,,,,,,random +,aprotic-2-minT-highconc,,volume,249.9,Ag+2,0.0320301424850351,Ni+2,0.0320301424850351,Sn+2,0.0320301424850351,,,,,,,,,,,O4P-3,0.0320301424850351,CH3O-,0.0320301424850351,CO3-2,0.0320301424850351,,,,,,,,,,,C2H4Cl2-ethane,2.0,,,,,,,,,,,,,,,random +,aprotic-2-maxT-highconc,,volume,338.2,Ag+2,0.0320301424850351,Ni+2,0.0320301424850351,Sn+2,0.0320301424850351,,,,,,,,,,,O4P-3,0.0320301424850351,CH3O-,0.0320301424850351,CO3-2,0.0320301424850351,,,,,,,,,,,C2H4Cl2-ethane,2.0,,,,,,,,,,,,,,,random +,aq-3-minT-lowconc,,volume,286.65000000000003,Cd+2,0.0301408473864664,,,,,,,,,,,,,,,F6P-,0.0602816947729329,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-3-maxT-lowconc,,volume,354.35,Cd+2,0.0301408473864664,,,,,,,,,,,,,,,F6P-,0.0602816947729329,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-3-minT-highconc,,volume,286.65000000000003,Cd+2,0.0640602849700702,,,,,,,,,,,,,,,F6P-,0.1281205699401404,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-3-maxT-highconc,,volume,354.35,Cd+2,0.0640602849700702,,,,,,,,,,,,,,,F6P-,0.1281205699401404,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,MS-4-minT,,number,1000.0,Ni+2,1.0,OV+2,1.0,,,,,,,,,,,,,NO3-,1.0,O4P-3,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-4-maxT,,number,1300.0,Ni+2,1.0,OV+2,1.0,,,,,,,,,,,,,NO3-,1.0,O4P-3,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-5-minT-lowconc,,volume,257.09250000000003,Y+3,0.0226056355398498,,,,,,,,,,,,,,,C3H7O-,0.0452112710796997,ClO4-,0.0226056355398498,,,,,,,,,,,,,CH3OH,2.0,C4H11NO,3.0,C9H19NO,3.0,,,,,,,,,,,random +,protic-5-maxT-lowconc,,volume,384.7975,Y+3,0.0226056355398498,,,,,,,,,,,,,,,C3H7O-,0.0452112710796997,ClO4-,0.0226056355398498,,,,,,,,,,,,,CH3OH,2.0,C4H11NO,3.0,C9H19NO,3.0,,,,,,,,,,,random +,protic-5-minT-highconc,,volume,257.09250000000003,Y+3,0.0480452137275526,,,,,,,,,,,,,,,C3H7O-,0.0960904274551053,ClO4-,0.0480452137275526,,,,,,,,,,,,,CH3OH,2.0,C4H11NO,3.0,C9H19NO,3.0,,,,,,,,,,,random +,protic-5-maxT-highconc,,volume,384.7975,Y+3,0.0480452137275526,,,,,,,,,,,,,,,C3H7O-,0.0960904274551053,ClO4-,0.0480452137275526,,,,,,,,,,,,,CH3OH,2.0,C4H11NO,3.0,C9H19NO,3.0,,,,,,,,,,,random +,aprotic-6-minT-lowconc,,volume,285.73125,Ag+2,0.0226056355398498,Cu+,0.0226056355398498,,,,,,,,,,,,,Cl-,0.0226056355398498,C2H4O2-2,0.0226056355398498,,,,,,,,,,,,,CH3NO2,2.0,C4H6O2,1.0,C2H4O4S,1.0,,,,,,,,,,,random +,aprotic-6-maxT-lowconc,,volume,405.745,Ag+2,0.0226056355398498,Cu+,0.0226056355398498,,,,,,,,,,,,,Cl-,0.0226056355398498,C2H4O2-2,0.0226056355398498,,,,,,,,,,,,,CH3NO2,2.0,C4H6O2,1.0,C2H4O4S,1.0,,,,,,,,,,,random +,aprotic-6-minT-highconc,,volume,285.73125,Ag+2,0.0480452137275526,Cu+,0.0480452137275526,,,,,,,,,,,,,Cl-,0.0480452137275526,C2H4O2-2,0.0480452137275526,,,,,,,,,,,,,CH3NO2,2.0,C4H6O2,1.0,C2H4O4S,1.0,,,,,,,,,,,random +,aprotic-6-maxT-highconc,,volume,405.745,Ag+2,0.0480452137275526,Cu+,0.0480452137275526,,,,,,,,,,,,,Cl-,0.0480452137275526,C2H4O2-2,0.0480452137275526,,,,,,,,,,,,,CH3NO2,2.0,C4H6O2,1.0,C2H4O4S,1.0,,,,,,,,,,,random +,IL-7-minT-lowconc,,volume,300.0,Hf+4,0.0113028177699249,Pt+2,0.0113028177699249,Ca+2,0.0113028177699249,,,,,,,,,,,F2O2P-,0.0226056355398498,O4S-2,0.0339084533097748,,,,,,,,,,,,,C9H20N+piper,3.0,Cl-,1.0,BF4-,1.0,CHO3-,1.0,,,,,,,,,random +,IL-7-maxT-lowconc,,volume,400.0,Hf+4,0.0113028177699249,Pt+2,0.0113028177699249,Ca+2,0.0113028177699249,,,,,,,,,,,F2O2P-,0.0226056355398498,O4S-2,0.0339084533097748,,,,,,,,,,,,,C9H20N+piper,3.0,Cl-,1.0,BF4-,1.0,CHO3-,1.0,,,,,,,,,random +,IL-7-minT-highconc,,volume,300.0,Hf+4,0.0240226068637763,Pt+2,0.0240226068637763,Ca+2,0.0240226068637763,,,,,,,,,,,F2O2P-,0.0480452137275526,O4S-2,0.0720678205913289,,,,,,,,,,,,,C9H20N+piper,3.0,Cl-,1.0,BF4-,1.0,CHO3-,1.0,,,,,,,,,random +,IL-7-maxT-highconc,,volume,400.0,Hf+4,0.0240226068637763,Pt+2,0.0240226068637763,Ca+2,0.0240226068637763,,,,,,,,,,,F2O2P-,0.0480452137275526,O4S-2,0.0720678205913289,,,,,,,,,,,,,C9H20N+piper,3.0,Cl-,1.0,BF4-,1.0,CHO3-,1.0,,,,,,,,,random +,protic-8-minT-lowconc,,volume,234.15,Cd+2,0.0301408473864664,,,,,,,,,,,,,,,ClO4-,0.0602816947729329,,,,,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-8-maxT-lowconc,,volume,355.3,Cd+2,0.0301408473864664,,,,,,,,,,,,,,,ClO4-,0.0602816947729329,,,,,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-8-minT-highconc,,volume,234.15,Cd+2,0.0640602849700702,,,,,,,,,,,,,,,ClO4-,0.1281205699401404,,,,,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-8-maxT-highconc,,volume,355.3,Cd+2,0.0640602849700702,,,,,,,,,,,,,,,ClO4-,0.1281205699401404,,,,,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-9-minT-lowconc,,volume,255.15,Pb+2,0.0301408473864664,,,,,,,,,,,,,,,F2NO4S2-,0.0602816947729329,,,,,,,,,,,,,,,H2O,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-9-maxT-lowconc,,volume,365.75,Pb+2,0.0301408473864664,,,,,,,,,,,,,,,F2NO4S2-,0.0602816947729329,,,,,,,,,,,,,,,H2O,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-9-minT-highconc,,volume,255.15,Pb+2,0.0640602849700702,,,,,,,,,,,,,,,F2NO4S2-,0.1281205699401404,,,,,,,,,,,,,,,H2O,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-9-maxT-highconc,,volume,365.75,Pb+2,0.0640602849700702,,,,,,,,,,,,,,,F2NO4S2-,0.1281205699401404,,,,,,,,,,,,,,,H2O,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-10-minT-lowconc,,volume,206.17800000000005,Na+,0.0150704236932332,V+3,0.0150704236932332,,,,,,,,,,,,,NO3-,0.0301408473864664,ClO4-,0.0150704236932332,C2H5O-,0.0150704236932332,,,,,,,,,,,C9H19NO,1.0,C2H6O,2.0,CH3OH,2.0,,,,,,,,,,,random +,protic-10-maxT-lowconc,,volume,353.09600000000006,Na+,0.0150704236932332,V+3,0.0150704236932332,,,,,,,,,,,,,NO3-,0.0301408473864664,ClO4-,0.0150704236932332,C2H5O-,0.0150704236932332,,,,,,,,,,,C9H19NO,1.0,C2H6O,2.0,CH3OH,2.0,,,,,,,,,,,random +,protic-10-minT-highconc,,volume,206.17800000000005,Na+,0.0320301424850351,V+3,0.0320301424850351,,,,,,,,,,,,,NO3-,0.0640602849700702,ClO4-,0.0320301424850351,C2H5O-,0.0320301424850351,,,,,,,,,,,C9H19NO,1.0,C2H6O,2.0,CH3OH,2.0,,,,,,,,,,,random +,protic-10-maxT-highconc,,volume,353.09600000000006,Na+,0.0320301424850351,V+3,0.0320301424850351,,,,,,,,,,,,,NO3-,0.0640602849700702,ClO4-,0.0320301424850351,C2H5O-,0.0320301424850351,,,,,,,,,,,C9H19NO,1.0,C2H6O,2.0,CH3OH,2.0,,,,,,,,,,,random +,aprotic-11-minT-lowconc,,volume,242.935,Cd+2,0.0452112710796997,,,,,,,,,,,,,,,O4S-2,0.0452112710796997,,,,,,,,,,,,,,,C3H6O3,2.0,C3H3FO3,1.0,CH2Cl2,3.0,,,,,,,,,,,random +,aprotic-11-maxT-lowconc,,volume,338.32666666666665,Cd+2,0.0452112710796997,,,,,,,,,,,,,,,O4S-2,0.0452112710796997,,,,,,,,,,,,,,,C3H6O3,2.0,C3H3FO3,1.0,CH2Cl2,3.0,,,,,,,,,,,random +,aprotic-11-minT-highconc,,volume,242.935,Cd+2,0.0960904274551053,,,,,,,,,,,,,,,O4S-2,0.0960904274551053,,,,,,,,,,,,,,,C3H6O3,2.0,C3H3FO3,1.0,CH2Cl2,3.0,,,,,,,,,,,random +,aprotic-11-maxT-highconc,,volume,338.32666666666665,Cd+2,0.0960904274551053,,,,,,,,,,,,,,,O4S-2,0.0960904274551053,,,,,,,,,,,,,,,C3H6O3,2.0,C3H3FO3,1.0,CH2Cl2,3.0,,,,,,,,,,,random +,aprotic-12-minT-lowconc,,volume,328.65000000000003,Tl+3,0.0150704236932332,O2V+,0.0150704236932332,,,,,,,,,,,,,NO3-,0.0301408473864664,Cl-,0.0150704236932332,C4BO8-,0.0150704236932332,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,aprotic-12-maxT-lowconc,,volume,456.95,Tl+3,0.0150704236932332,O2V+,0.0150704236932332,,,,,,,,,,,,,NO3-,0.0301408473864664,Cl-,0.0150704236932332,C4BO8-,0.0150704236932332,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,aprotic-12-minT-highconc,,volume,328.65000000000003,Tl+3,0.0320301424850351,O2V+,0.0320301424850351,,,,,,,,,,,,,NO3-,0.0640602849700702,Cl-,0.0320301424850351,C4BO8-,0.0320301424850351,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,aprotic-12-maxT-highconc,,volume,456.95,Tl+3,0.0320301424850351,O2V+,0.0320301424850351,,,,,,,,,,,,,NO3-,0.0640602849700702,Cl-,0.0320301424850351,C4BO8-,0.0320301424850351,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,aprotic-13-minT-lowconc,,volume,263.55,Al+3,0.0226056355398498,,,,,,,,,,,,,,,F2O2P-,0.0678169066195496,,,,,,,,,,,,,,,C3H4O3,1.0,C4H7N,1.0,C6H18N3OP,1.0,,,,,,,,,,,random +,aprotic-13-maxT-lowconc,,volume,448.7166666666666,Al+3,0.0226056355398498,,,,,,,,,,,,,,,F2O2P-,0.0678169066195496,,,,,,,,,,,,,,,C3H4O3,1.0,C4H7N,1.0,C6H18N3OP,1.0,,,,,,,,,,,random +,aprotic-13-minT-highconc,,volume,263.55,Al+3,0.0480452137275526,,,,,,,,,,,,,,,F2O2P-,0.1441356411826579,,,,,,,,,,,,,,,C3H4O3,1.0,C4H7N,1.0,C6H18N3OP,1.0,,,,,,,,,,,random +,aprotic-13-maxT-highconc,,volume,448.7166666666666,Al+3,0.0480452137275526,,,,,,,,,,,,,,,F2O2P-,0.1441356411826579,,,,,,,,,,,,,,,C3H4O3,1.0,C4H7N,1.0,C6H18N3OP,1.0,,,,,,,,,,,random +,IL-14-minT-lowconc,,volume,300.0,Zn+2,0.0150704236932332,V+2,0.0150704236932332,K+,0.0150704236932332,,,,,,,,,,,F6P-,0.0301408473864664,O4P-3,0.0150704236932332,,,,,,,,,,,,,C8H18N+,1.0,C9H20N+piper,1.0,CF3O3S-,2.0,,,,,,,,,,,random +,IL-14-maxT-lowconc,,volume,400.0,Zn+2,0.0150704236932332,V+2,0.0150704236932332,K+,0.0150704236932332,,,,,,,,,,,F6P-,0.0301408473864664,O4P-3,0.0150704236932332,,,,,,,,,,,,,C8H18N+,1.0,C9H20N+piper,1.0,CF3O3S-,2.0,,,,,,,,,,,random +,IL-14-minT-highconc,,volume,300.0,Zn+2,0.0320301424850351,V+2,0.0320301424850351,K+,0.0320301424850351,,,,,,,,,,,F6P-,0.0640602849700702,O4P-3,0.0320301424850351,,,,,,,,,,,,,C8H18N+,1.0,C9H20N+piper,1.0,CF3O3S-,2.0,,,,,,,,,,,random +,IL-14-maxT-highconc,,volume,400.0,Zn+2,0.0320301424850351,V+2,0.0320301424850351,K+,0.0320301424850351,,,,,,,,,,,F6P-,0.0640602849700702,O4P-3,0.0320301424850351,,,,,,,,,,,,,C8H18N+,1.0,C9H20N+piper,1.0,CF3O3S-,2.0,,,,,,,,,,,random +,IL-15-minT-lowconc,,volume,300.0,Cr+3,0.0904225421593995,Zr+4,0.0904225421593995,,,,,,,,,,,,,C3H7O-,0.3616901686375988,C6H2O4-2,0.0904225421593995,C9H18NO-,0.0904225421593995,,,,,,,,,,,C6H15NO2+,3,AsF6-,1,C2F6NO4S2-,1,CF3O3S-,1,,,,,,,,,random +,IL-15-maxT-lowconc,,volume,400.0,Cr+3,0.0904225421593995,Zr+4,0.0904225421593995,,,,,,,,,,,,,C3H7O-,0.3616901686375988,C6H2O4-2,0.0904225421593995,C9H18NO-,0.0904225421593995,,,,,,,,,,,C6H15NO2+,3,AsF6-,1,C2F6NO4S2-,1,CF3O3S-,1,,,,,,,,,random +,IL-15-minT-highconc,,volume,300.0,Cr+3,0.1921808549102106,Zr+4,0.1921808549102106,,,,,,,,,,,,,C3H7O-,0.7687234196408442,C6H2O4-2,0.1921808549102106,C9H18NO-,0.1921808549102106,,,,,,,,,,,C6H15NO2+,3,AsF6-,1,C2F6NO4S2-,1,CF3O3S-,1,,,,,,,,,random +,IL-15-maxT-highconc,,volume,400.0,Cr+3,0.1921808549102106,Zr+4,0.1921808549102106,,,,,,,,,,,,,C3H7O-,0.7687234196408442,C6H2O4-2,0.1921808549102106,C9H18NO-,0.1921808549102106,,,,,,,,,,,C6H15NO2+,3,AsF6-,1,C2F6NO4S2-,1,CF3O3S-,1,,,,,,,,,random +,protic-16-minT-lowconc,,volume,346.69500000000005,Li+,0.0452112710796997,,,,,,,,,,,,,,,CH3O-,0.0150704236932332,C2F6NO4S2-,0.0150704236932332,CF3O3S-,0.0150704236932332,,,,,,,,,,,C2H6O2,3.0,CH4N2O,3.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-16-maxT-lowconc,,volume,441.1935714285714,Li+,0.0452112710796997,,,,,,,,,,,,,,,CH3O-,0.0150704236932332,C2F6NO4S2-,0.0150704236932332,CF3O3S-,0.0150704236932332,,,,,,,,,,,C2H6O2,3.0,CH4N2O,3.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-16-minT-highconc,,volume,346.69500000000005,Li+,0.0960904274551053,,,,,,,,,,,,,,,CH3O-,0.0320301424850351,C2F6NO4S2-,0.0320301424850351,CF3O3S-,0.0320301424850351,,,,,,,,,,,C2H6O2,3.0,CH4N2O,3.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-16-maxT-highconc,,volume,441.1935714285714,Li+,0.0960904274551053,,,,,,,,,,,,,,,CH3O-,0.0320301424850351,C2F6NO4S2-,0.0320301424850351,CF3O3S-,0.0320301424850351,,,,,,,,,,,C2H6O2,3.0,CH4N2O,3.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-17-minT-lowconc,,volume,252.2625,Sn+2,0.0090422542159399,In+3,0.0090422542159399,Fe+2,0.0090422542159399,,,,,,,,,,,C9H18NO-,0.0452112710796997,C2H3O2-,0.0090422542159399,C4H6F3O2-,0.0090422542159399,,,,,,,,,,,C2H6O,3.0,C9H19NO,2.0,H2O,3.0,,,,,,,,,,,random +,protic-17-maxT-lowconc,,volume,372.1625,Sn+2,0.0090422542159399,In+3,0.0090422542159399,Fe+2,0.0090422542159399,,,,,,,,,,,C9H18NO-,0.0452112710796997,C2H3O2-,0.0090422542159399,C4H6F3O2-,0.0090422542159399,,,,,,,,,,,C2H6O,3.0,C9H19NO,2.0,H2O,3.0,,,,,,,,,,,random +,protic-17-minT-highconc,,volume,252.2625,Sn+2,0.019218085491021,In+3,0.019218085491021,Fe+2,0.019218085491021,,,,,,,,,,,C9H18NO-,0.0960904274551053,C2H3O2-,0.019218085491021,C4H6F3O2-,0.019218085491021,,,,,,,,,,,C2H6O,3.0,C9H19NO,2.0,H2O,3.0,,,,,,,,,,,random +,protic-17-maxT-highconc,,volume,372.1625,Sn+2,0.019218085491021,In+3,0.019218085491021,Fe+2,0.019218085491021,,,,,,,,,,,C9H18NO-,0.0960904274551053,C2H3O2-,0.019218085491021,C4H6F3O2-,0.019218085491021,,,,,,,,,,,C2H6O,3.0,C9H19NO,2.0,H2O,3.0,,,,,,,,,,,random +,aprotic-18-minT-lowconc,,volume,301.6125,Ti+,0.0452112710796997,,,,,,,,,,,,,,,NO3-,0.0452112710796997,,,,,,,,,,,,,,,C3H3FO3,1.0,C6H18N3OP,3.0,,,,,,,,,,,,,random +,aprotic-18-maxT-lowconc,,volume,472.15,Ti+,0.0452112710796997,,,,,,,,,,,,,,,NO3-,0.0452112710796997,,,,,,,,,,,,,,,C3H3FO3,1.0,C6H18N3OP,3.0,,,,,,,,,,,,,random +,aprotic-18-minT-highconc,,volume,301.6125,Ti+,0.0960904274551053,,,,,,,,,,,,,,,NO3-,0.0960904274551053,,,,,,,,,,,,,,,C3H3FO3,1.0,C6H18N3OP,3.0,,,,,,,,,,,,,random +,aprotic-18-maxT-highconc,,volume,472.15,Ti+,0.0960904274551053,,,,,,,,,,,,,,,NO3-,0.0960904274551053,,,,,,,,,,,,,,,C3H3FO3,1.0,C6H18N3OP,3.0,,,,,,,,,,,,,random +,protic-19-minT-lowconc,,volume,226.9925,V+3,0.0180845084318799,Cs+,0.0180845084318799,,,,,,,,,,,,,C2F6NO4S2-,0.0180845084318799,C2H4O2-2,0.0180845084318799,AsF6-,0.0180845084318799,,,,,,,,,,,C4H11NO,3.0,C3H8O,2.0,C2H6O2,1.0,,,,,,,,,,,random +,protic-19-maxT-lowconc,,volume,364.7208333333333,V+3,0.0180845084318799,Cs+,0.0180845084318799,,,,,,,,,,,,,C2F6NO4S2-,0.0180845084318799,C2H4O2-2,0.0180845084318799,AsF6-,0.0180845084318799,,,,,,,,,,,C4H11NO,3.0,C3H8O,2.0,C2H6O2,1.0,,,,,,,,,,,random +,protic-19-minT-highconc,,volume,226.9925,V+3,0.0384361709820421,Cs+,0.0384361709820421,,,,,,,,,,,,,C2F6NO4S2-,0.0384361709820421,C2H4O2-2,0.0384361709820421,AsF6-,0.0384361709820421,,,,,,,,,,,C4H11NO,3.0,C3H8O,2.0,C2H6O2,1.0,,,,,,,,,,,random +,protic-19-maxT-highconc,,volume,364.7208333333333,V+3,0.0384361709820421,Cs+,0.0384361709820421,,,,,,,,,,,,,C2F6NO4S2-,0.0384361709820421,C2H4O2-2,0.0384361709820421,AsF6-,0.0384361709820421,,,,,,,,,,,C4H11NO,3.0,C3H8O,2.0,C2H6O2,1.0,,,,,,,,,,,random +,IL-20-minT-lowconc,,volume,300.0,V+2,0.0090422542159399,Fe+2,0.0090422542159399,Y+3,0.0090422542159399,,,,,,,,,,,CHO3-,0.0632957795115796,,,,,,,,,,,,,,,C9H20N+piper,1.0,C5H14NO+,1.0,C6H11N2+,1.0,F6P-,3.0,,,,,,,,,random +,IL-20-maxT-lowconc,,volume,400.0,V+2,0.0090422542159399,Fe+2,0.0090422542159399,Y+3,0.0090422542159399,,,,,,,,,,,CHO3-,0.0632957795115796,,,,,,,,,,,,,,,C9H20N+piper,1.0,C5H14NO+,1.0,C6H11N2+,1.0,F6P-,3.0,,,,,,,,,random +,IL-20-minT-highconc,,volume,300.0,V+2,0.019218085491021,Fe+2,0.019218085491021,Y+3,0.019218085491021,,,,,,,,,,,CHO3-,0.1345265984371474,,,,,,,,,,,,,,,C9H20N+piper,1.0,C5H14NO+,1.0,C6H11N2+,1.0,F6P-,3.0,,,,,,,,,random +,IL-20-maxT-highconc,,volume,400.0,V+2,0.019218085491021,Fe+2,0.019218085491021,Y+3,0.019218085491021,,,,,,,,,,,CHO3-,0.1345265984371474,,,,,,,,,,,,,,,C9H20N+piper,1.0,C5H14NO+,1.0,C6H11N2+,1.0,F6P-,3.0,,,,,,,,,random +,protic-21-minT-lowconc,,volume,273.105,Y+3,0.0180845084318799,Al+3,0.0180845084318799,,,,,,,,,,,,,O4S-2,0.0542535252956397,,,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-21-maxT-lowconc,,volume,446.785,Y+3,0.0180845084318799,Al+3,0.0180845084318799,,,,,,,,,,,,,O4S-2,0.0542535252956397,,,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-21-minT-highconc,,volume,273.105,Y+3,0.0384361709820421,Al+3,0.0384361709820421,,,,,,,,,,,,,O4S-2,0.1153085129461263,,,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-21-maxT-highconc,,volume,446.785,Y+3,0.0384361709820421,Al+3,0.0384361709820421,,,,,,,,,,,,,O4S-2,0.1153085129461263,,,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-22-minT-lowconc,,volume,166.95000000000002,Al+3,0.0113028177699249,Y+3,0.0113028177699249,,,,,,,,,,,,,C4H6F3O2-,0.0565140888496246,CH3O-,0.0113028177699249,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-22-maxT-lowconc,,volume,333.45,Al+3,0.0113028177699249,Y+3,0.0113028177699249,,,,,,,,,,,,,C4H6F3O2-,0.0565140888496246,CH3O-,0.0113028177699249,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-22-minT-highconc,,volume,166.95000000000002,Al+3,0.0240226068637763,Y+3,0.0240226068637763,,,,,,,,,,,,,C4H6F3O2-,0.1201130343188816,CH3O-,0.0240226068637763,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-22-maxT-highconc,,volume,333.45,Al+3,0.0240226068637763,Y+3,0.0240226068637763,,,,,,,,,,,,,C4H6F3O2-,0.1201130343188816,CH3O-,0.0240226068637763,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,aprotic-23-minT-lowconc,,volume,306.70500000000004,Ni+2,0.0322937650569283,,,,,,,,,,,,,,,C4H6F3O2-,0.0322937650569283,Cl-,0.019376259034157,C2H4O2-2,0.0064587530113856,,,,,,,,,,,C4H8O2S,2.0,C2H4Br2,2.0,,,,,,,,,,,,,random +,aprotic-23-maxT-lowconc,,volume,457.9,Ni+2,0.0322937650569283,,,,,,,,,,,,,,,C4H6F3O2-,0.0322937650569283,Cl-,0.019376259034157,C2H4O2-2,0.0064587530113856,,,,,,,,,,,C4H8O2S,2.0,C2H4Br2,2.0,,,,,,,,,,,,,random +,aprotic-23-minT-highconc,,volume,306.70500000000004,Ni+2,0.0686360196107895,,,,,,,,,,,,,,,C4H6F3O2-,0.0686360196107895,Cl-,0.0411816117664737,C2H4O2-2,0.0137272039221579,,,,,,,,,,,C4H8O2S,2.0,C2H4Br2,2.0,,,,,,,,,,,,,random +,aprotic-23-maxT-highconc,,volume,457.9,Ni+2,0.0686360196107895,,,,,,,,,,,,,,,C4H6F3O2-,0.0686360196107895,Cl-,0.0411816117664737,C2H4O2-2,0.0137272039221579,,,,,,,,,,,C4H8O2S,2.0,C2H4Br2,2.0,,,,,,,,,,,,,random +,MS-24-minT,,number,1000.0,Ni+2,1.0,Ba+2,1.0,Pb+2,1.0,,,,,,,,,,,ClO4-,6.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-24-maxT,,number,1300.0,Ni+2,1.0,Ba+2,1.0,Pb+2,1.0,,,,,,,,,,,ClO4-,6.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-25-minT-lowconc,,volume,185.115,Y+3,0.0180845084318799,Ni+2,0.0180845084318799,,,,,,,,,,,,,CH3O-,0.0180845084318799,O4P-3,0.0180845084318799,AsF6-,0.0180845084318799,,,,,,,,,,,CH2Cl2,1.0,,,,,,,,,,,,,,,random +,aprotic-25-maxT-lowconc,,volume,296.97,Y+3,0.0180845084318799,Ni+2,0.0180845084318799,,,,,,,,,,,,,CH3O-,0.0180845084318799,O4P-3,0.0180845084318799,AsF6-,0.0180845084318799,,,,,,,,,,,CH2Cl2,1.0,,,,,,,,,,,,,,,random +,aprotic-25-minT-highconc,,volume,185.115,Y+3,0.0384361709820421,Ni+2,0.0384361709820421,,,,,,,,,,,,,CH3O-,0.0384361709820421,O4P-3,0.0384361709820421,AsF6-,0.0384361709820421,,,,,,,,,,,CH2Cl2,1.0,,,,,,,,,,,,,,,random +,aprotic-25-maxT-highconc,,volume,296.97,Y+3,0.0384361709820421,Ni+2,0.0384361709820421,,,,,,,,,,,,,CH3O-,0.0384361709820421,O4P-3,0.0384361709820421,AsF6-,0.0384361709820421,,,,,,,,,,,CH2Cl2,1.0,,,,,,,,,,,,,,,random +,aq-26-minT-lowconc,,volume,286.65000000000003,Y+3,0.0113028177699249,Cr+3,0.0113028177699249,,,,,,,,,,,,,C9H18NO-,0.0452112710796997,OH-,0.0113028177699249,F6P-,0.0113028177699249,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-26-maxT-lowconc,,volume,354.35,Y+3,0.0113028177699249,Cr+3,0.0113028177699249,,,,,,,,,,,,,C9H18NO-,0.0452112710796997,OH-,0.0113028177699249,F6P-,0.0113028177699249,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-26-minT-highconc,,volume,286.65000000000003,Y+3,0.0240226068637763,Cr+3,0.0240226068637763,,,,,,,,,,,,,C9H18NO-,0.0960904274551053,OH-,0.0240226068637763,F6P-,0.0240226068637763,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-26-maxT-highconc,,volume,354.35,Y+3,0.0240226068637763,Cr+3,0.0240226068637763,,,,,,,,,,,,,C9H18NO-,0.0960904274551053,OH-,0.0240226068637763,F6P-,0.0240226068637763,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aprotic-27-minT-lowconc,,volume,310.975,Pt+2,0.0075352118466166,Rb+,0.0376760592330831,Y+3,0.0075352118466166,,,,,,,,,,,O4S-2,0.0376760592330831,,,,,,,,,,,,,,,C4H8O3,2.0,C2H4O4S,1.0,,,,,,,,,,,,,random +,aprotic-27-maxT-lowconc,,volume,393.6166666666666,Pt+2,0.0075352118466166,Rb+,0.0376760592330831,Y+3,0.0075352118466166,,,,,,,,,,,O4S-2,0.0376760592330831,,,,,,,,,,,,,,,C4H8O3,2.0,C2H4O4S,1.0,,,,,,,,,,,,,random +,aprotic-27-minT-highconc,,volume,310.975,Pt+2,0.0160150712425175,Rb+,0.0800753562125877,Y+3,0.0160150712425175,,,,,,,,,,,O4S-2,0.0800753562125877,,,,,,,,,,,,,,,C4H8O3,2.0,C2H4O4S,1.0,,,,,,,,,,,,,random +,aprotic-27-maxT-highconc,,volume,393.6166666666666,Pt+2,0.0160150712425175,Rb+,0.0800753562125877,Y+3,0.0160150712425175,,,,,,,,,,,O4S-2,0.0800753562125877,,,,,,,,,,,,,,,C4H8O3,2.0,C2H4O4S,1.0,,,,,,,,,,,,,random +,protic-28-minT-lowconc,,volume,274.47,Rb+,0.0452112710796997,,,,,,,,,,,,,,,F-,0.0150704236932332,F2O2P-,0.0150704236932332,BH4-,0.0150704236932332,,,,,,,,,,,C9H19NO,3.0,C3H8O,2.0,,,,,,,,,,,,,random +,protic-28-maxT-lowconc,,volume,409.298,Rb+,0.0452112710796997,,,,,,,,,,,,,,,F-,0.0150704236932332,F2O2P-,0.0150704236932332,BH4-,0.0150704236932332,,,,,,,,,,,C9H19NO,3.0,C3H8O,2.0,,,,,,,,,,,,,random +,protic-28-minT-highconc,,volume,274.47,Rb+,0.0960904274551053,,,,,,,,,,,,,,,F-,0.0320301424850351,F2O2P-,0.0320301424850351,BH4-,0.0320301424850351,,,,,,,,,,,C9H19NO,3.0,C3H8O,2.0,,,,,,,,,,,,,random +,protic-28-maxT-highconc,,volume,409.298,Rb+,0.0960904274551053,,,,,,,,,,,,,,,F-,0.0320301424850351,F2O2P-,0.0320301424850351,BH4-,0.0320301424850351,,,,,,,,,,,C9H19NO,3.0,C3H8O,2.0,,,,,,,,,,,,,random +,IL-29-minT-lowconc,,volume,300.0,Co+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,,,C9H18NO-,0.0452112710796997,CHO3-,0.0150704236932332,,,,,,,,,,,,,C12H14N2+2,1.0,F2NO4S2-,2.0,,,,,,,,,,,,,random +,IL-29-maxT-lowconc,,volume,400.0,Co+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,,,C9H18NO-,0.0452112710796997,CHO3-,0.0150704236932332,,,,,,,,,,,,,C12H14N2+2,1.0,F2NO4S2-,2.0,,,,,,,,,,,,,random +,IL-29-minT-highconc,,volume,300.0,Co+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,,,C9H18NO-,0.0960904274551053,CHO3-,0.0320301424850351,,,,,,,,,,,,,C12H14N2+2,1.0,F2NO4S2-,2.0,,,,,,,,,,,,,random +,IL-29-maxT-highconc,,volume,400.0,Co+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,,,C9H18NO-,0.0960904274551053,CHO3-,0.0320301424850351,,,,,,,,,,,,,C12H14N2+2,1.0,F2NO4S2-,2.0,,,,,,,,,,,,,random +,aprotic-30-minT-lowconc,,volume,251.286,OV+2,0.0301408473864664,,,,,,,,,,,,,,,C4H6F3O2-,0.0602816947729329,,,,,,,,,,,,,,,CH3NO2,1.0,C4H6O3,3.0,C6H18N3OP,1.0,,,,,,,,,,,random +,aprotic-30-maxT-lowconc,,volume,460.598,OV+2,0.0301408473864664,,,,,,,,,,,,,,,C4H6F3O2-,0.0602816947729329,,,,,,,,,,,,,,,CH3NO2,1.0,C4H6O3,3.0,C6H18N3OP,1.0,,,,,,,,,,,random +,aprotic-30-minT-highconc,,volume,251.286,OV+2,0.0640602849700702,,,,,,,,,,,,,,,C4H6F3O2-,0.1281205699401404,,,,,,,,,,,,,,,CH3NO2,1.0,C4H6O3,3.0,C6H18N3OP,1.0,,,,,,,,,,,random +,aprotic-30-maxT-highconc,,volume,460.598,OV+2,0.0640602849700702,,,,,,,,,,,,,,,C4H6F3O2-,0.1281205699401404,,,,,,,,,,,,,,,CH3NO2,1.0,C4H6O3,3.0,C6H18N3OP,1.0,,,,,,,,,,,random +,protic-31-minT-lowconc,,volume,193.2,Tl+3,0.0226056355398498,,,,,,,,,,,,,,,F2O2P-,0.0678169066195496,,,,,,,,,,,,,,,C3H8O,1.0,,,,,,,,,,,,,,,random +,protic-31-maxT-lowconc,,volume,337.82,Tl+3,0.0226056355398498,,,,,,,,,,,,,,,F2O2P-,0.0678169066195496,,,,,,,,,,,,,,,C3H8O,1.0,,,,,,,,,,,,,,,random +,protic-31-minT-highconc,,volume,193.2,Tl+3,0.0480452137275526,,,,,,,,,,,,,,,F2O2P-,0.1441356411826579,,,,,,,,,,,,,,,C3H8O,1.0,,,,,,,,,,,,,,,random +,protic-31-maxT-highconc,,volume,337.82,Tl+3,0.0480452137275526,,,,,,,,,,,,,,,F2O2P-,0.1441356411826579,,,,,,,,,,,,,,,C3H8O,1.0,,,,,,,,,,,,,,,random +,protic-32-minT-lowconc,,volume,200.55,Fe+3,0.0258350120455427,,,,,,,,,,,,,,,ClO4-,0.038752518068314,O4S-2,0.0129175060227713,C4BO8-,0.0129175060227713,,,,,,,,,,,C4H11NO,3.0,C2H6O,3.0,,,,,,,,,,,,,random +,protic-32-maxT-lowconc,,volume,344.375,Fe+3,0.0258350120455427,,,,,,,,,,,,,,,ClO4-,0.038752518068314,O4S-2,0.0129175060227713,C4BO8-,0.0129175060227713,,,,,,,,,,,C4H11NO,3.0,C2H6O,3.0,,,,,,,,,,,,,random +,protic-32-minT-highconc,,volume,200.55,Fe+3,0.0549088156886316,,,,,,,,,,,,,,,ClO4-,0.0823632235329474,O4S-2,0.0274544078443158,C4BO8-,0.0274544078443158,,,,,,,,,,,C4H11NO,3.0,C2H6O,3.0,,,,,,,,,,,,,random +,protic-32-maxT-highconc,,volume,344.375,Fe+3,0.0549088156886316,,,,,,,,,,,,,,,ClO4-,0.0823632235329474,O4S-2,0.0274544078443158,C4BO8-,0.0274544078443158,,,,,,,,,,,C4H11NO,3.0,C2H6O,3.0,,,,,,,,,,,,,random +,IL-33-minT-lowconc,,volume,300.0,Zn+2,0.0904225421593995,,,,,,,,,,,,,,,F2O2P-,0.1808450843187993,,,,,,,,,,,,,,,C12H14N2+2,1,C9H20N+pyro,1,AsF6-,2,CHO3-,1,,,,,,,,,random +,IL-33-maxT-lowconc,,volume,400.0,Zn+2,0.0904225421593995,,,,,,,,,,,,,,,F2O2P-,0.1808450843187993,,,,,,,,,,,,,,,C12H14N2+2,1,C9H20N+pyro,1,AsF6-,2,CHO3-,1,,,,,,,,,random +,IL-33-minT-highconc,,volume,300.0,Zn+2,0.1921808549102106,,,,,,,,,,,,,,,F2O2P-,0.38436170982042195,,,,,,,,,,,,,,,C12H14N2+2,1,C9H20N+pyro,1,AsF6-,2,CHO3-,1,,,,,,,,,random +,IL-33-maxT-highconc,,volume,400.0,Zn+2,0.1921808549102106,,,,,,,,,,,,,,,F2O2P-,0.38436170982042195,,,,,,,,,,,,,,,C12H14N2+2,1,C9H20N+pyro,1,AsF6-,2,CHO3-,1,,,,,,,,,random +,IL-34-minT-lowconc,,volume,300.0,Al+3,0.0904225421593995,,,,,,,,,,,,,,,C4H6F3O2-,0.0904225421593995,CHO3-,0.0904225421593995,ClO4-,0.0904225421593995,,,,,,,,,,,C6H11N2+,1,C16H36P+,1,C5H14NO+,1,F6P-,3,,,,,,,,,random +,IL-34-maxT-lowconc,,volume,400.0,Al+3,0.0904225421593995,,,,,,,,,,,,,,,C4H6F3O2-,0.0904225421593995,CHO3-,0.0904225421593995,ClO4-,0.0904225421593995,,,,,,,,,,,C6H11N2+,1,C16H36P+,1,C5H14NO+,1,F6P-,3,,,,,,,,,random +,IL-34-minT-highconc,,volume,300.0,Al+3,0.1921808549102106,,,,,,,,,,,,,,,C4H6F3O2-,0.1921808549102106,CHO3-,0.1921808549102106,ClO4-,0.1921808549102106,,,,,,,,,,,C6H11N2+,1,C16H36P+,1,C5H14NO+,1,F6P-,3,,,,,,,,,random +,IL-34-maxT-highconc,,volume,400.0,Al+3,0.1921808549102106,,,,,,,,,,,,,,,C4H6F3O2-,0.1921808549102106,CHO3-,0.1921808549102106,ClO4-,0.1921808549102106,,,,,,,,,,,C6H11N2+,1,C16H36P+,1,C5H14NO+,1,F6P-,3,,,,,,,,,random +,IL-35-minT-lowconc,,volume,300.0,In+3,0.0150704236932332,Rb+,0.0150704236932332,,,,,,,,,,,,,C2H5O-,0.0602816947729329,,,,,,,,,,,,,,,C3H8NO+,3.0,F6P-,1.0,F2NO4S2-,1.0,NO3-,1.0,,,,,,,,,random +,IL-35-maxT-lowconc,,volume,400.0,In+3,0.0150704236932332,Rb+,0.0150704236932332,,,,,,,,,,,,,C2H5O-,0.0602816947729329,,,,,,,,,,,,,,,C3H8NO+,3.0,F6P-,1.0,F2NO4S2-,1.0,NO3-,1.0,,,,,,,,,random +,IL-35-minT-highconc,,volume,300.0,In+3,0.0320301424850351,Rb+,0.0320301424850351,,,,,,,,,,,,,C2H5O-,0.1281205699401404,,,,,,,,,,,,,,,C3H8NO+,3.0,F6P-,1.0,F2NO4S2-,1.0,NO3-,1.0,,,,,,,,,random +,IL-35-maxT-highconc,,volume,400.0,In+3,0.0320301424850351,Rb+,0.0320301424850351,,,,,,,,,,,,,C2H5O-,0.1281205699401404,,,,,,,,,,,,,,,C3H8NO+,3.0,F6P-,1.0,F2NO4S2-,1.0,NO3-,1.0,,,,,,,,,random +,protic-36-minT-lowconc,,volume,239.4,OV+2,0.0113028177699249,Ag+,0.0113028177699249,Pt+2,0.0113028177699249,,,,,,,,,,,BH4-,0.0339084533097748,CF3O3S-,0.0113028177699249,CH3O-,0.0113028177699249,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-36-maxT-lowconc,,volume,371.45,OV+2,0.0113028177699249,Ag+,0.0113028177699249,Pt+2,0.0113028177699249,,,,,,,,,,,BH4-,0.0339084533097748,CF3O3S-,0.0113028177699249,CH3O-,0.0113028177699249,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-36-minT-highconc,,volume,239.4,OV+2,0.0240226068637763,Ag+,0.0240226068637763,Pt+2,0.0240226068637763,,,,,,,,,,,BH4-,0.0720678205913289,CF3O3S-,0.0240226068637763,CH3O-,0.0240226068637763,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-36-maxT-highconc,,volume,371.45,OV+2,0.0240226068637763,Ag+,0.0240226068637763,Pt+2,0.0240226068637763,,,,,,,,,,,BH4-,0.0720678205913289,CF3O3S-,0.0240226068637763,CH3O-,0.0240226068637763,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,aprotic-37-minT-lowconc,,volume,291.165,Ti+,0.0361690168637598,Ni+2,0.0090422542159399,Pd+2,0.0090422542159399,,,,,,,,,,,O4S-2,0.0361690168637598,,,,,,,,,,,,,,,C3H4O3,3.0,C4H7N,1.0,C2H6OS,1.0,,,,,,,,,,,random +,aprotic-37-maxT-lowconc,,volume,459.0399999999999,Ti+,0.0361690168637598,Ni+2,0.0090422542159399,Pd+2,0.0090422542159399,,,,,,,,,,,O4S-2,0.0361690168637598,,,,,,,,,,,,,,,C3H4O3,3.0,C4H7N,1.0,C2H6OS,1.0,,,,,,,,,,,random +,aprotic-37-minT-highconc,,volume,291.165,Ti+,0.0768723419640842,Ni+2,0.019218085491021,Pd+2,0.019218085491021,,,,,,,,,,,O4S-2,0.0768723419640842,,,,,,,,,,,,,,,C3H4O3,3.0,C4H7N,1.0,C2H6OS,1.0,,,,,,,,,,,random +,aprotic-37-maxT-highconc,,volume,459.0399999999999,Ti+,0.0768723419640842,Ni+2,0.019218085491021,Pd+2,0.019218085491021,,,,,,,,,,,O4S-2,0.0768723419640842,,,,,,,,,,,,,,,C3H4O3,3.0,C4H7N,1.0,C2H6OS,1.0,,,,,,,,,,,random +,protic-38-minT-lowconc,,volume,426.3,Be+2,0.0150704236932332,Pb+2,0.0150704236932332,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-38-maxT-lowconc,,volume,430.35,Be+2,0.0150704236932332,Pb+2,0.0150704236932332,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-38-minT-highconc,,volume,426.3,Be+2,0.0320301424850351,Pb+2,0.0320301424850351,,,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-38-maxT-highconc,,volume,430.35,Be+2,0.0320301424850351,Pb+2,0.0320301424850351,,,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,aprotic-39-minT-lowconc,,volume,297.36,O2V+,0.0150704236932332,Al+3,0.0150704236932332,,,,,,,,,,,,,C4BO8-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Br2,3.0,,,,,,,,,,,,,,,random +,aprotic-39-maxT-lowconc,,volume,385.7,O2V+,0.0150704236932332,Al+3,0.0150704236932332,,,,,,,,,,,,,C4BO8-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Br2,3.0,,,,,,,,,,,,,,,random +,aprotic-39-minT-highconc,,volume,297.36,O2V+,0.0320301424850351,Al+3,0.0320301424850351,,,,,,,,,,,,,C4BO8-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Br2,3.0,,,,,,,,,,,,,,,random +,aprotic-39-maxT-highconc,,volume,385.7,O2V+,0.0320301424850351,Al+3,0.0320301424850351,,,,,,,,,,,,,C4BO8-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Br2,3.0,,,,,,,,,,,,,,,random +,aprotic-40-minT-lowconc,,volume,275.54100000000005,Cu+2,0.0301408473864664,,,,,,,,,,,,,,,C2F6NO4S2-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Cl2-ethane,2.0,C6H5NO2,3.0,,,,,,,,,,,,,random +,aprotic-40-maxT-lowconc,,volume,411.103,Cu+2,0.0301408473864664,,,,,,,,,,,,,,,C2F6NO4S2-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Cl2-ethane,2.0,C6H5NO2,3.0,,,,,,,,,,,,,random +,aprotic-40-minT-highconc,,volume,275.54100000000005,Cu+2,0.0640602849700702,,,,,,,,,,,,,,,C2F6NO4S2-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Cl2-ethane,2.0,C6H5NO2,3.0,,,,,,,,,,,,,random +,aprotic-40-maxT-highconc,,volume,411.103,Cu+2,0.0640602849700702,,,,,,,,,,,,,,,C2F6NO4S2-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Cl2-ethane,2.0,C6H5NO2,3.0,,,,,,,,,,,,,random +,IL-41-minT-lowconc,,volume,300.0,Pd+2,0.0082202311053999,Y+3,0.0082202311053999,V+3,0.0082202311053999,,,,,,,,,,,C4BO8-,0.0657618488431996,,,,,,,,,,,,,,,C6H11N2+,3.0,C2H3O2-,1.0,Cl-,1.0,F6P-,1.0,,,,,,,,,random +,IL-41-maxT-lowconc,,volume,400.0,Pd+2,0.0082202311053999,Y+3,0.0082202311053999,V+3,0.0082202311053999,,,,,,,,,,,C4BO8-,0.0657618488431996,,,,,,,,,,,,,,,C6H11N2+,3.0,C2H3O2-,1.0,Cl-,1.0,F6P-,1.0,,,,,,,,,random +,IL-41-minT-highconc,,volume,300.0,Pd+2,0.0174709868100191,Y+3,0.0174709868100191,V+3,0.0174709868100191,,,,,,,,,,,C4BO8-,0.1397678944801531,,,,,,,,,,,,,,,C6H11N2+,3.0,C2H3O2-,1.0,Cl-,1.0,F6P-,1.0,,,,,,,,,random +,IL-41-maxT-highconc,,volume,400.0,Pd+2,0.0174709868100191,Y+3,0.0174709868100191,V+3,0.0174709868100191,,,,,,,,,,,C4BO8-,0.1397678944801531,,,,,,,,,,,,,,,C6H11N2+,3.0,C2H3O2-,1.0,Cl-,1.0,F6P-,1.0,,,,,,,,,random +,protic-42-minT-lowconc,,volume,279.8775,Sr+2,0.0113028177699249,Mn+2,0.0113028177699249,Cs+,0.0113028177699249,,,,,,,,,,,I-,0.0452112710796997,C4BO8-,0.0113028177699249,,,,,,,,,,,,,H2O,3.0,C2H6O2,3.0,,,,,,,,,,,,,random +,protic-42-maxT-lowconc,,volume,400.5675,Sr+2,0.0113028177699249,Mn+2,0.0113028177699249,Cs+,0.0113028177699249,,,,,,,,,,,I-,0.0452112710796997,C4BO8-,0.0113028177699249,,,,,,,,,,,,,H2O,3.0,C2H6O2,3.0,,,,,,,,,,,,,random +,protic-42-minT-highconc,,volume,279.8775,Sr+2,0.0240226068637763,Mn+2,0.0240226068637763,Cs+,0.0240226068637763,,,,,,,,,,,I-,0.0960904274551053,C4BO8-,0.0240226068637763,,,,,,,,,,,,,H2O,3.0,C2H6O2,3.0,,,,,,,,,,,,,random +,protic-42-maxT-highconc,,volume,400.5675,Sr+2,0.0240226068637763,Mn+2,0.0240226068637763,Cs+,0.0240226068637763,,,,,,,,,,,I-,0.0960904274551053,C4BO8-,0.0240226068637763,,,,,,,,,,,,,H2O,3.0,C2H6O2,3.0,,,,,,,,,,,,,random +,aprotic-43-minT-lowconc,,volume,211.91100000000003,Cu+2,0.0090422542159399,In+3,0.0090422542159399,Pb+2,0.0090422542159399,,,,,,,,,,,C2H3O2-,0.0632957795115796,,,,,,,,,,,,,,,CH2Cl2,1.0,C3H9O4P,2.0,C4H8O2,2.0,,,,,,,,,,,random +,aprotic-43-maxT-lowconc,,volume,371.032,Cu+2,0.0090422542159399,In+3,0.0090422542159399,Pb+2,0.0090422542159399,,,,,,,,,,,C2H3O2-,0.0632957795115796,,,,,,,,,,,,,,,CH2Cl2,1.0,C3H9O4P,2.0,C4H8O2,2.0,,,,,,,,,,,random +,aprotic-43-minT-highconc,,volume,211.91100000000003,Cu+2,0.019218085491021,In+3,0.019218085491021,Pb+2,0.019218085491021,,,,,,,,,,,C2H3O2-,0.1345265984371474,,,,,,,,,,,,,,,CH2Cl2,1.0,C3H9O4P,2.0,C4H8O2,2.0,,,,,,,,,,,random +,aprotic-43-maxT-highconc,,volume,371.032,Cu+2,0.019218085491021,In+3,0.019218085491021,Pb+2,0.019218085491021,,,,,,,,,,,C2H3O2-,0.1345265984371474,,,,,,,,,,,,,,,CH2Cl2,1.0,C3H9O4P,2.0,C4H8O2,2.0,,,,,,,,,,,random +,protic-44-minT-lowconc,,volume,426.3,Y+3,0.0129175060227713,Zn+2,0.0129175060227713,,,,,,,,,,,,,F-,0.0645875301138567,,,,,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-44-maxT-lowconc,,volume,430.35,Y+3,0.0129175060227713,Zn+2,0.0129175060227713,,,,,,,,,,,,,F-,0.0645875301138567,,,,,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-44-minT-highconc,,volume,426.3,Y+3,0.0274544078443158,Zn+2,0.0274544078443158,,,,,,,,,,,,,F-,0.137272039221579,,,,,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-44-maxT-highconc,,volume,430.35,Y+3,0.0274544078443158,Zn+2,0.0274544078443158,,,,,,,,,,,,,F-,0.137272039221579,,,,,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,aprotic-45-minT-lowconc,,volume,276.15000000000003,Cu+2,0.0100469491288221,Fe+2,0.0100469491288221,Pt+2,0.0100469491288221,,,,,,,,,,,BF4-,0.0502347456441108,C2F6NO4S2-,0.0100469491288221,,,,,,,,,,,,,C3H8O3S,2.0,,,,,,,,,,,,,,,random +,aprotic-45-maxT-lowconc,,volume,405.65,Cu+2,0.0100469491288221,Fe+2,0.0100469491288221,Pt+2,0.0100469491288221,,,,,,,,,,,BF4-,0.0502347456441108,C2F6NO4S2-,0.0100469491288221,,,,,,,,,,,,,C3H8O3S,2.0,,,,,,,,,,,,,,,random +,aprotic-45-minT-highconc,,volume,276.15000000000003,Cu+2,0.0213534283233567,Fe+2,0.0213534283233567,Pt+2,0.0213534283233567,,,,,,,,,,,BF4-,0.1067671416167836,C2F6NO4S2-,0.0213534283233567,,,,,,,,,,,,,C3H8O3S,2.0,,,,,,,,,,,,,,,random +,aprotic-45-maxT-highconc,,volume,405.65,Cu+2,0.0213534283233567,Fe+2,0.0213534283233567,Pt+2,0.0213534283233567,,,,,,,,,,,BF4-,0.1067671416167836,C2F6NO4S2-,0.0213534283233567,,,,,,,,,,,,,C3H8O3S,2.0,,,,,,,,,,,,,,,random +,aq-46-minT-lowconc,,volume,286.65000000000003,Al+3,0.0113028177699249,Ti+,0.0113028177699249,Cs+,0.0113028177699249,,,,,,,,,,,BF4-,0.0565140888496246,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-46-maxT-lowconc,,volume,354.35,Al+3,0.0113028177699249,Ti+,0.0113028177699249,Cs+,0.0113028177699249,,,,,,,,,,,BF4-,0.0565140888496246,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-46-minT-highconc,,volume,286.65000000000003,Al+3,0.0240226068637763,Ti+,0.0240226068637763,Cs+,0.0240226068637763,,,,,,,,,,,BF4-,0.1201130343188816,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-46-maxT-highconc,,volume,354.35,Al+3,0.0240226068637763,Ti+,0.0240226068637763,Cs+,0.0240226068637763,,,,,,,,,,,BF4-,0.1201130343188816,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-47-minT-lowconc,,volume,222.6,Cu+,0.0113028177699249,Sr+2,0.0113028177699249,Ba+2,0.0113028177699249,,,,,,,,,,,CHO3-,0.0565140888496246,,,,,,,,,,,,,,,C6H15NO2,2.0,,,,,,,,,,,,,,,random +,protic-47-maxT-lowconc,,volume,420.85,Cu+,0.0113028177699249,Sr+2,0.0113028177699249,Ba+2,0.0113028177699249,,,,,,,,,,,CHO3-,0.0565140888496246,,,,,,,,,,,,,,,C6H15NO2,2.0,,,,,,,,,,,,,,,random +,protic-47-minT-highconc,,volume,222.6,Cu+,0.0240226068637763,Sr+2,0.0240226068637763,Ba+2,0.0240226068637763,,,,,,,,,,,CHO3-,0.1201130343188816,,,,,,,,,,,,,,,C6H15NO2,2.0,,,,,,,,,,,,,,,random +,protic-47-maxT-highconc,,volume,420.85,Cu+,0.0240226068637763,Sr+2,0.0240226068637763,Ba+2,0.0240226068637763,,,,,,,,,,,CHO3-,0.1201130343188816,,,,,,,,,,,,,,,C6H15NO2,2.0,,,,,,,,,,,,,,,random +,protic-48-minT-lowconc,,volume,253.62750000000003,Ba+2,0.0129175060227713,Hg+2,0.0129175060227713,Zn+2,0.0129175060227713,,,,,,,,,,,O4S-2,0.0258350120455427,CF3O3S-,0.0258350120455427,,,,,,,,,,,,,C2H6O2,2.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-48-maxT-lowconc,,volume,401.0425,Ba+2,0.0129175060227713,Hg+2,0.0129175060227713,Zn+2,0.0129175060227713,,,,,,,,,,,O4S-2,0.0258350120455427,CF3O3S-,0.0258350120455427,,,,,,,,,,,,,C2H6O2,2.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-48-minT-highconc,,volume,253.62750000000003,Ba+2,0.0274544078443158,Hg+2,0.0274544078443158,Zn+2,0.0274544078443158,,,,,,,,,,,O4S-2,0.0549088156886316,CF3O3S-,0.0549088156886316,,,,,,,,,,,,,C2H6O2,2.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-48-maxT-highconc,,volume,401.0425,Ba+2,0.0274544078443158,Hg+2,0.0274544078443158,Zn+2,0.0274544078443158,,,,,,,,,,,O4S-2,0.0549088156886316,CF3O3S-,0.0549088156886316,,,,,,,,,,,,,C2H6O2,2.0,C4H11NO,2.0,,,,,,,,,,,,,random +,aprotic-49-minT-lowconc,,volume,295.365,Rb+,0.0180845084318799,Ca+2,0.0180845084318799,,,,,,,,,,,,,OH-,0.0180845084318799,F2O2P-,0.0180845084318799,C2H3O2-,0.0180845084318799,,,,,,,,,,,CHBr3,1.0,,,,,,,,,,,,,,,random +,aprotic-49-maxT-lowconc,,volume,401.375,Rb+,0.0180845084318799,Ca+2,0.0180845084318799,,,,,,,,,,,,,OH-,0.0180845084318799,F2O2P-,0.0180845084318799,C2H3O2-,0.0180845084318799,,,,,,,,,,,CHBr3,1.0,,,,,,,,,,,,,,,random +,aprotic-49-minT-highconc,,volume,295.365,Rb+,0.0384361709820421,Ca+2,0.0384361709820421,,,,,,,,,,,,,OH-,0.0384361709820421,F2O2P-,0.0384361709820421,C2H3O2-,0.0384361709820421,,,,,,,,,,,CHBr3,1.0,,,,,,,,,,,,,,,random +,aprotic-49-maxT-highconc,,volume,401.375,Rb+,0.0384361709820421,Ca+2,0.0384361709820421,,,,,,,,,,,,,OH-,0.0384361709820421,F2O2P-,0.0384361709820421,C2H3O2-,0.0384361709820421,,,,,,,,,,,CHBr3,1.0,,,,,,,,,,,,,,,random +,protic-50-minT-lowconc,,volume,270.45,O2V+,0.0322937650569283,Zr+4,0.0064587530113856,Cr+3,0.0064587530113856,,,,,,,,,,,C2H5O-,0.0064587530113856,C3H7O-,0.0064587530113856,CO3-2,0.0322937650569283,,,,,,,,,,,C4H11NO,1.0,C6H15NO2,3.0,C9H19NO,3.0,,,,,,,,,,,random +,protic-50-maxT-lowconc,,volume,429.2642857142857,O2V+,0.0322937650569283,Zr+4,0.0064587530113856,Cr+3,0.0064587530113856,,,,,,,,,,,C2H5O-,0.0064587530113856,C3H7O-,0.0064587530113856,CO3-2,0.0322937650569283,,,,,,,,,,,C4H11NO,1.0,C6H15NO2,3.0,C9H19NO,3.0,,,,,,,,,,,random +,protic-50-minT-highconc,,volume,270.45,O2V+,0.0686360196107895,Zr+4,0.0137272039221579,Cr+3,0.0137272039221579,,,,,,,,,,,C2H5O-,0.0137272039221579,C3H7O-,0.0137272039221579,CO3-2,0.0686360196107895,,,,,,,,,,,C4H11NO,1.0,C6H15NO2,3.0,C9H19NO,3.0,,,,,,,,,,,random +,protic-50-maxT-highconc,,volume,429.2642857142857,O2V+,0.0686360196107895,Zr+4,0.0137272039221579,Cr+3,0.0137272039221579,,,,,,,,,,,C2H5O-,0.0137272039221579,C3H7O-,0.0137272039221579,CO3-2,0.0686360196107895,,,,,,,,,,,C4H11NO,1.0,C6H15NO2,3.0,C9H19NO,3.0,,,,,,,,,,,random +,aprotic-51-minT-lowconc,,volume,288.9075,K+,0.0129175060227713,Ag+,0.0129175060227713,Hg+2,0.0129175060227713,,,,,,,,,,,C4BO8-,0.0516700240910854,,,,,,,,,,,,,,,C3H6O3,2.0,,,,,,,,,,,,,,,random +,aprotic-51-maxT-lowconc,,volume,344.85,K+,0.0129175060227713,Ag+,0.0129175060227713,Hg+2,0.0129175060227713,,,,,,,,,,,C4BO8-,0.0516700240910854,,,,,,,,,,,,,,,C3H6O3,2.0,,,,,,,,,,,,,,,random +,aprotic-51-minT-highconc,,volume,288.9075,K+,0.0274544078443158,Ag+,0.0274544078443158,Hg+2,0.0274544078443158,,,,,,,,,,,C4BO8-,0.1098176313772632,,,,,,,,,,,,,,,C3H6O3,2.0,,,,,,,,,,,,,,,random +,aprotic-51-maxT-highconc,,volume,344.85,K+,0.0274544078443158,Ag+,0.0274544078443158,Hg+2,0.0274544078443158,,,,,,,,,,,C4BO8-,0.1098176313772632,,,,,,,,,,,,,,,C3H6O3,2.0,,,,,,,,,,,,,,,random +,protic-52-minT-lowconc,,volume,217.308,Mn+2,0.0129175060227713,H4N+,0.0129175060227713,Cs+,0.0129175060227713,,,,,,,,,,,C4H6F3O2-,0.0516700240910854,,,,,,,,,,,,,,,CH3OH,2.0,C4H11NO,3.0,,,,,,,,,,,,,random +,protic-52-maxT-lowconc,,volume,351.196,Mn+2,0.0129175060227713,H4N+,0.0129175060227713,Cs+,0.0129175060227713,,,,,,,,,,,C4H6F3O2-,0.0516700240910854,,,,,,,,,,,,,,,CH3OH,2.0,C4H11NO,3.0,,,,,,,,,,,,,random +,protic-52-minT-highconc,,volume,217.308,Mn+2,0.0274544078443158,H4N+,0.0274544078443158,Cs+,0.0274544078443158,,,,,,,,,,,C4H6F3O2-,0.1098176313772632,,,,,,,,,,,,,,,CH3OH,2.0,C4H11NO,3.0,,,,,,,,,,,,,random +,protic-52-maxT-highconc,,volume,351.196,Mn+2,0.0274544078443158,H4N+,0.0274544078443158,Cs+,0.0274544078443158,,,,,,,,,,,C4H6F3O2-,0.1098176313772632,,,,,,,,,,,,,,,CH3OH,2.0,C4H11NO,3.0,,,,,,,,,,,,,random +,aprotic-53-minT-lowconc,,volume,259.35,Be+2,0.0180845084318799,Co+2,0.0180845084318799,,,,,,,,,,,,,O4S-2,0.0180845084318799,F-,0.0180845084318799,ClO4-,0.0180845084318799,,,,,,,,,,,C4H8O2S,1.0,C3H9O4P,3.0,C4H5N,2.0,,,,,,,,,,,random +,aprotic-53-maxT-lowconc,,volume,439.5333333333333,Be+2,0.0180845084318799,Co+2,0.0180845084318799,,,,,,,,,,,,,O4S-2,0.0180845084318799,F-,0.0180845084318799,ClO4-,0.0180845084318799,,,,,,,,,,,C4H8O2S,1.0,C3H9O4P,3.0,C4H5N,2.0,,,,,,,,,,,random +,aprotic-53-minT-highconc,,volume,259.35,Be+2,0.0384361709820421,Co+2,0.0384361709820421,,,,,,,,,,,,,O4S-2,0.0384361709820421,F-,0.0384361709820421,ClO4-,0.0384361709820421,,,,,,,,,,,C4H8O2S,1.0,C3H9O4P,3.0,C4H5N,2.0,,,,,,,,,,,random +,aprotic-53-maxT-highconc,,volume,439.5333333333333,Be+2,0.0384361709820421,Co+2,0.0384361709820421,,,,,,,,,,,,,O4S-2,0.0384361709820421,F-,0.0384361709820421,ClO4-,0.0384361709820421,,,,,,,,,,,C4H8O2S,1.0,C3H9O4P,3.0,C4H5N,2.0,,,,,,,,,,,random +,MS-54-minT,,number,1000.0,Sr+2,5.0,Li+,1.0,,,,,,,,,,,,,NO3-,5.0,I-,4.0,O4S-2,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-54-maxT,,number,1300.0,Sr+2,5.0,Li+,1.0,,,,,,,,,,,,,NO3-,5.0,I-,4.0,O4S-2,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-55-minT-lowconc,,volume,241.92,Mn+2,0.0376760592330831,,,,,,,,,,,,,,,Br-,0.0376760592330831,O4P-3,0.0075352118466166,O4S-2,0.0075352118466166,,,,,,,,,,,C6H15NO2,3.0,C9H19NO,2.0,CH3OH,2.0,,,,,,,,,,,random +,protic-55-maxT-lowconc,,volume,402.58285714285705,Mn+2,0.0376760592330831,,,,,,,,,,,,,,,Br-,0.0376760592330831,O4P-3,0.0075352118466166,O4S-2,0.0075352118466166,,,,,,,,,,,C6H15NO2,3.0,C9H19NO,2.0,CH3OH,2.0,,,,,,,,,,,random +,protic-55-minT-highconc,,volume,241.92,Mn+2,0.0800753562125877,,,,,,,,,,,,,,,Br-,0.0800753562125877,O4P-3,0.0160150712425175,O4S-2,0.0160150712425175,,,,,,,,,,,C6H15NO2,3.0,C9H19NO,2.0,CH3OH,2.0,,,,,,,,,,,random +,protic-55-maxT-highconc,,volume,402.58285714285705,Mn+2,0.0800753562125877,,,,,,,,,,,,,,,Br-,0.0800753562125877,O4P-3,0.0160150712425175,O4S-2,0.0160150712425175,,,,,,,,,,,C6H15NO2,3.0,C9H19NO,2.0,CH3OH,2.0,,,,,,,,,,,random +,protic-56-minT-lowconc,,volume,166.95000000000002,Co+2,0.0090422542159399,V+2,0.0090422542159399,In+3,0.0090422542159399,,,,,,,,,,,OH-,0.0452112710796997,F2NO4S2-,0.0180845084318799,,,,,,,,,,,,,C2H6O,3.0,,,,,,,,,,,,,,,random +,protic-56-maxT-lowconc,,volume,333.45,Co+2,0.0090422542159399,V+2,0.0090422542159399,In+3,0.0090422542159399,,,,,,,,,,,OH-,0.0452112710796997,F2NO4S2-,0.0180845084318799,,,,,,,,,,,,,C2H6O,3.0,,,,,,,,,,,,,,,random +,protic-56-minT-highconc,,volume,166.95000000000002,Co+2,0.019218085491021,V+2,0.019218085491021,In+3,0.019218085491021,,,,,,,,,,,OH-,0.0960904274551053,F2NO4S2-,0.0384361709820421,,,,,,,,,,,,,C2H6O,3.0,,,,,,,,,,,,,,,random +,protic-56-maxT-highconc,,volume,333.45,Co+2,0.019218085491021,V+2,0.019218085491021,In+3,0.019218085491021,,,,,,,,,,,OH-,0.0960904274551053,F2NO4S2-,0.0384361709820421,,,,,,,,,,,,,C2H6O,3.0,,,,,,,,,,,,,,,random +,IL-57-minT-lowconc,,volume,300.0,O2V+,0.0452112710796997,,,,,,,,,,,,,,,BF4-,0.0452112710796997,,,,,,,,,,,,,,,C4H12NO+,2.0,CF3O3S-,1.0,Br-,1.0,,,,,,,,,,,random +,IL-57-maxT-lowconc,,volume,400.0,O2V+,0.0452112710796997,,,,,,,,,,,,,,,BF4-,0.0452112710796997,,,,,,,,,,,,,,,C4H12NO+,2.0,CF3O3S-,1.0,Br-,1.0,,,,,,,,,,,random +,IL-57-minT-highconc,,volume,300.0,O2V+,0.0960904274551053,,,,,,,,,,,,,,,BF4-,0.0960904274551053,,,,,,,,,,,,,,,C4H12NO+,2.0,CF3O3S-,1.0,Br-,1.0,,,,,,,,,,,random +,IL-57-maxT-highconc,,volume,400.0,O2V+,0.0960904274551053,,,,,,,,,,,,,,,BF4-,0.0960904274551053,,,,,,,,,,,,,,,C4H12NO+,2.0,CF3O3S-,1.0,Br-,1.0,,,,,,,,,,,random +,aprotic-58-minT-lowconc,,volume,202.566,Li+,0.0452112710796997,,,,,,,,,,,,,,,OH-,0.0452112710796997,,,,,,,,,,,,,,,C6H15N,2.0,C4H5F3O2,2.0,C3H6O,1.0,,,,,,,,,,,random +,aprotic-58-maxT-lowconc,,volume,333.07,Li+,0.0452112710796997,,,,,,,,,,,,,,,OH-,0.0452112710796997,,,,,,,,,,,,,,,C6H15N,2.0,C4H5F3O2,2.0,C3H6O,1.0,,,,,,,,,,,random +,aprotic-58-minT-highconc,,volume,202.566,Li+,0.0960904274551053,,,,,,,,,,,,,,,OH-,0.0960904274551053,,,,,,,,,,,,,,,C6H15N,2.0,C4H5F3O2,2.0,C3H6O,1.0,,,,,,,,,,,random +,aprotic-58-maxT-highconc,,volume,333.07,Li+,0.0960904274551053,,,,,,,,,,,,,,,OH-,0.0960904274551053,,,,,,,,,,,,,,,C6H15N,2.0,C4H5F3O2,2.0,C3H6O,1.0,,,,,,,,,,,random +,protic-59-minT-lowconc,,volume,239.4,Li+,0.0452112710796997,,,,,,,,,,,,,,,F-,0.0226056355398498,C2H5O-,0.0226056355398498,,,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-59-maxT-lowconc,,volume,371.45,Li+,0.0452112710796997,,,,,,,,,,,,,,,F-,0.0226056355398498,C2H5O-,0.0226056355398498,,,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-59-minT-highconc,,volume,239.4,Li+,0.0960904274551053,,,,,,,,,,,,,,,F-,0.0480452137275526,C2H5O-,0.0480452137275526,,,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-59-maxT-highconc,,volume,371.45,Li+,0.0960904274551053,,,,,,,,,,,,,,,F-,0.0480452137275526,C2H5O-,0.0480452137275526,,,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,IL-60-minT-lowconc,,volume,300.0,Zn+2,0.0113028177699249,OV+2,0.0113028177699249,Cu+,0.0113028177699249,,,,,,,,,,,F-,0.0565140888496246,,,,,,,,,,,,,,,C6H11N2+,1.0,C9H20N+pyro,1.0,C5H14NO+,1.0,Br-,3.0,,,,,,,,,random +,IL-60-maxT-lowconc,,volume,400.0,Zn+2,0.0113028177699249,OV+2,0.0113028177699249,Cu+,0.0113028177699249,,,,,,,,,,,F-,0.0565140888496246,,,,,,,,,,,,,,,C6H11N2+,1.0,C9H20N+pyro,1.0,C5H14NO+,1.0,Br-,3.0,,,,,,,,,random +,IL-60-minT-highconc,,volume,300.0,Zn+2,0.0240226068637763,OV+2,0.0240226068637763,Cu+,0.0240226068637763,,,,,,,,,,,F-,0.1201130343188816,,,,,,,,,,,,,,,C6H11N2+,1.0,C9H20N+pyro,1.0,C5H14NO+,1.0,Br-,3.0,,,,,,,,,random +,IL-60-maxT-highconc,,volume,400.0,Zn+2,0.0240226068637763,OV+2,0.0240226068637763,Cu+,0.0240226068637763,,,,,,,,,,,F-,0.1201130343188816,,,,,,,,,,,,,,,C6H11N2+,1.0,C9H20N+pyro,1.0,C5H14NO+,1.0,Br-,3.0,,,,,,,,,random +,aprotic-61-minT-lowconc,,volume,328.98600000000005,Na+,0.0100469491288221,Ni+2,0.0100469491288221,Al+3,0.0100469491288221,,,,,,,,,,,C2F6NO4S2-,0.0401877965152886,AsF6-,0.0100469491288221,OH-,0.0100469491288221,,,,,,,,,,,C3H8O3S,1.0,CHBr3,2.0,C2H4O4S,2.0,,,,,,,,,,,random +,aprotic-61-maxT-lowconc,,volume,425.22,Na+,0.0100469491288221,Ni+2,0.0100469491288221,Al+3,0.0100469491288221,,,,,,,,,,,C2F6NO4S2-,0.0401877965152886,AsF6-,0.0100469491288221,OH-,0.0100469491288221,,,,,,,,,,,C3H8O3S,1.0,CHBr3,2.0,C2H4O4S,2.0,,,,,,,,,,,random +,aprotic-61-minT-highconc,,volume,328.98600000000005,Na+,0.0213534283233567,Ni+2,0.0213534283233567,Al+3,0.0213534283233567,,,,,,,,,,,C2F6NO4S2-,0.0854137132934269,AsF6-,0.0213534283233567,OH-,0.0213534283233567,,,,,,,,,,,C3H8O3S,1.0,CHBr3,2.0,C2H4O4S,2.0,,,,,,,,,,,random +,aprotic-61-maxT-highconc,,volume,425.22,Na+,0.0213534283233567,Ni+2,0.0213534283233567,Al+3,0.0213534283233567,,,,,,,,,,,C2F6NO4S2-,0.0854137132934269,AsF6-,0.0213534283233567,OH-,0.0213534283233567,,,,,,,,,,,C3H8O3S,1.0,CHBr3,2.0,C2H4O4S,2.0,,,,,,,,,,,random +,protic-62-minT-lowconc,,volume,166.95000000000002,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0301408473864664,NO3-,0.0150704236932332,I-,0.0150704236932332,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-62-maxT-lowconc,,volume,333.45,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0301408473864664,NO3-,0.0150704236932332,I-,0.0150704236932332,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-62-minT-highconc,,volume,166.95000000000002,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.0640602849700702,NO3-,0.0320301424850351,I-,0.0320301424850351,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-62-maxT-highconc,,volume,333.45,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.0640602849700702,NO3-,0.0320301424850351,I-,0.0320301424850351,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-63-minT-lowconc,,volume,426.3,Cu+,0.0129175060227713,Mg+2,0.0129175060227713,H3O+,0.0129175060227713,,,,,,,,,,,C4H6F3O2-,0.038752518068314,I-,0.0129175060227713,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-63-maxT-lowconc,,volume,430.35,Cu+,0.0129175060227713,Mg+2,0.0129175060227713,H3O+,0.0129175060227713,,,,,,,,,,,C4H6F3O2-,0.038752518068314,I-,0.0129175060227713,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-63-minT-highconc,,volume,426.3,Cu+,0.0274544078443158,Mg+2,0.0274544078443158,H3O+,0.0274544078443158,,,,,,,,,,,C4H6F3O2-,0.0823632235329474,I-,0.0274544078443158,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-63-maxT-highconc,,volume,430.35,Cu+,0.0274544078443158,Mg+2,0.0274544078443158,H3O+,0.0274544078443158,,,,,,,,,,,C4H6F3O2-,0.0823632235329474,I-,0.0274544078443158,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,aprotic-64-minT-lowconc,,volume,249.9,Al+3,0.0129175060227713,Ni+2,0.0129175060227713,,,,,,,,,,,,,CHO3-,0.0516700240910854,F2NO4S2-,0.0129175060227713,,,,,,,,,,,,,C6H15O4P,1.0,C4H8O3,1.0,,,,,,,,,,,,,random +,aprotic-64-maxT-lowconc,,volume,412.3,Al+3,0.0129175060227713,Ni+2,0.0129175060227713,,,,,,,,,,,,,CHO3-,0.0516700240910854,F2NO4S2-,0.0129175060227713,,,,,,,,,,,,,C6H15O4P,1.0,C4H8O3,1.0,,,,,,,,,,,,,random +,aprotic-64-minT-highconc,,volume,249.9,Al+3,0.0274544078443158,Ni+2,0.0274544078443158,,,,,,,,,,,,,CHO3-,0.1098176313772632,F2NO4S2-,0.0274544078443158,,,,,,,,,,,,,C6H15O4P,1.0,C4H8O3,1.0,,,,,,,,,,,,,random +,aprotic-64-maxT-highconc,,volume,412.3,Al+3,0.0274544078443158,Ni+2,0.0274544078443158,,,,,,,,,,,,,CHO3-,0.1098176313772632,F2NO4S2-,0.0274544078443158,,,,,,,,,,,,,C6H15O4P,1.0,C4H8O3,1.0,,,,,,,,,,,,,random +,protic-65-minT-lowconc,,volume,231.6,Cu+2,0.0301408473864664,,,,,,,,,,,,,,,F2NO4S2-,0.0301408473864664,OH-,0.0301408473864664,,,,,,,,,,,,,C3H8O,3.0,H2O,2.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-65-maxT-lowconc,,volume,347.53714285714284,Cu+2,0.0301408473864664,,,,,,,,,,,,,,,F2NO4S2-,0.0301408473864664,OH-,0.0301408473864664,,,,,,,,,,,,,C3H8O,3.0,H2O,2.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-65-minT-highconc,,volume,231.6,Cu+2,0.0640602849700702,,,,,,,,,,,,,,,F2NO4S2-,0.0640602849700702,OH-,0.0640602849700702,,,,,,,,,,,,,C3H8O,3.0,H2O,2.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-65-maxT-highconc,,volume,347.53714285714284,Cu+2,0.0640602849700702,,,,,,,,,,,,,,,F2NO4S2-,0.0640602849700702,OH-,0.0640602849700702,,,,,,,,,,,,,C3H8O,3.0,H2O,2.0,C4H11NO,2.0,,,,,,,,,,,random +,aprotic-66-minT-lowconc,,volume,270.375,Ca+2,0.0301408473864664,,,,,,,,,,,,,,,CF3O3S-,0.0602816947729329,,,,,,,,,,,,,,,C6H18N3OP,3.0,CH3NO2,2.0,C6H15O4P,1.0,,,,,,,,,,,random +,aprotic-66-maxT-lowconc,,volume,435.6383333333333,Ca+2,0.0301408473864664,,,,,,,,,,,,,,,CF3O3S-,0.0602816947729329,,,,,,,,,,,,,,,C6H18N3OP,3.0,CH3NO2,2.0,C6H15O4P,1.0,,,,,,,,,,,random +,aprotic-66-minT-highconc,,volume,270.375,Ca+2,0.0640602849700702,,,,,,,,,,,,,,,CF3O3S-,0.1281205699401404,,,,,,,,,,,,,,,C6H18N3OP,3.0,CH3NO2,2.0,C6H15O4P,1.0,,,,,,,,,,,random +,aprotic-66-maxT-highconc,,volume,435.6383333333333,Ca+2,0.0640602849700702,,,,,,,,,,,,,,,CF3O3S-,0.1281205699401404,,,,,,,,,,,,,,,C6H18N3OP,3.0,CH3NO2,2.0,C6H15O4P,1.0,,,,,,,,,,,random +,IL-67-minT-lowconc,,volume,300.0,Ca+2,0.0113028177699249,Pt+2,0.0113028177699249,Ti+,0.0113028177699249,,,,,,,,,,,AsF6-,0.0452112710796997,C2H3O2-,0.0113028177699249,,,,,,,,,,,,,C9H18NO+,1.0,C8H20NO+,1.0,C5H14NO+,1.0,Br-,3.0,,,,,,,,,random +,IL-67-maxT-lowconc,,volume,400.0,Ca+2,0.0113028177699249,Pt+2,0.0113028177699249,Ti+,0.0113028177699249,,,,,,,,,,,AsF6-,0.0452112710796997,C2H3O2-,0.0113028177699249,,,,,,,,,,,,,C9H18NO+,1.0,C8H20NO+,1.0,C5H14NO+,1.0,Br-,3.0,,,,,,,,,random +,IL-67-minT-highconc,,volume,300.0,Ca+2,0.0240226068637763,Pt+2,0.0240226068637763,Ti+,0.0240226068637763,,,,,,,,,,,AsF6-,0.0960904274551053,C2H3O2-,0.0240226068637763,,,,,,,,,,,,,C9H18NO+,1.0,C8H20NO+,1.0,C5H14NO+,1.0,Br-,3.0,,,,,,,,,random +,IL-67-maxT-highconc,,volume,400.0,Ca+2,0.0240226068637763,Pt+2,0.0240226068637763,Ti+,0.0240226068637763,,,,,,,,,,,AsF6-,0.0960904274551053,C2H3O2-,0.0240226068637763,,,,,,,,,,,,,C9H18NO+,1.0,C8H20NO+,1.0,C5H14NO+,1.0,Br-,3.0,,,,,,,,,random +,IL-68-minT-lowconc,,volume,300.0,Zr+4,0.0180845084318799,,,,,,,,,,,,,,,NO3-,0.0723380337275196,,,,,,,,,,,,,,,C5H14NO+,1.0,C8H18N+,1.0,C8H20NO+,1.0,CHO3-,3.0,,,,,,,,,random +,IL-68-maxT-lowconc,,volume,400.0,Zr+4,0.0180845084318799,,,,,,,,,,,,,,,NO3-,0.0723380337275196,,,,,,,,,,,,,,,C5H14NO+,1.0,C8H18N+,1.0,C8H20NO+,1.0,CHO3-,3.0,,,,,,,,,random +,IL-68-minT-highconc,,volume,300.0,Zr+4,0.0384361709820421,,,,,,,,,,,,,,,NO3-,0.1537446839281685,,,,,,,,,,,,,,,C5H14NO+,1.0,C8H18N+,1.0,C8H20NO+,1.0,CHO3-,3.0,,,,,,,,,random +,IL-68-maxT-highconc,,volume,400.0,Zr+4,0.0384361709820421,,,,,,,,,,,,,,,NO3-,0.1537446839281685,,,,,,,,,,,,,,,C5H14NO+,1.0,C8H18N+,1.0,C8H20NO+,1.0,CHO3-,3.0,,,,,,,,,random +,protic-69-minT-lowconc,,volume,195.3,Be+2,0.0301408473864664,,,,,,,,,,,,,,,F6P-,0.0301408473864664,C9H18NO-,0.0301408473864664,,,,,,,,,,,,,C2H6O,3.0,H2O,1.0,C3H8O,3.0,,,,,,,,,,,random +,protic-69-maxT-lowconc,,volume,338.3085714285714,Be+2,0.0301408473864664,,,,,,,,,,,,,,,F6P-,0.0301408473864664,C9H18NO-,0.0301408473864664,,,,,,,,,,,,,C2H6O,3.0,H2O,1.0,C3H8O,3.0,,,,,,,,,,,random +,protic-69-minT-highconc,,volume,195.3,Be+2,0.0640602849700702,,,,,,,,,,,,,,,F6P-,0.0640602849700702,C9H18NO-,0.0640602849700702,,,,,,,,,,,,,C2H6O,3.0,H2O,1.0,C3H8O,3.0,,,,,,,,,,,random +,protic-69-maxT-highconc,,volume,338.3085714285714,Be+2,0.0640602849700702,,,,,,,,,,,,,,,F6P-,0.0640602849700702,C9H18NO-,0.0640602849700702,,,,,,,,,,,,,C2H6O,3.0,H2O,1.0,C3H8O,3.0,,,,,,,,,,,random +,IL-70-minT-lowconc,,volume,300.0,Cd+2,0.0150704236932332,Pt+2,0.0150704236932332,,,,,,,,,,,,,C2F6NO4S2-,0.0602816947729329,,,,,,,,,,,,,,,C3H8NO+,3.0,C4H6F3O2-,1.0,F6P-,1.0,BF4-,1.0,,,,,,,,,random +,IL-70-maxT-lowconc,,volume,400.0,Cd+2,0.0150704236932332,Pt+2,0.0150704236932332,,,,,,,,,,,,,C2F6NO4S2-,0.0602816947729329,,,,,,,,,,,,,,,C3H8NO+,3.0,C4H6F3O2-,1.0,F6P-,1.0,BF4-,1.0,,,,,,,,,random +,IL-70-minT-highconc,,volume,300.0,Cd+2,0.0320301424850351,Pt+2,0.0320301424850351,,,,,,,,,,,,,C2F6NO4S2-,0.1281205699401404,,,,,,,,,,,,,,,C3H8NO+,3.0,C4H6F3O2-,1.0,F6P-,1.0,BF4-,1.0,,,,,,,,,random +,IL-70-maxT-highconc,,volume,400.0,Cd+2,0.0320301424850351,Pt+2,0.0320301424850351,,,,,,,,,,,,,C2F6NO4S2-,0.1281205699401404,,,,,,,,,,,,,,,C3H8NO+,3.0,C4H6F3O2-,1.0,F6P-,1.0,BF4-,1.0,,,,,,,,,random +,aprotic-71-minT-lowconc,,volume,286.65000000000003,H4N+,0.0516700240910854,,,,,,,,,,,,,,,C6H2O4-2,0.0129175060227713,BF4-,0.0129175060227713,AsF6-,0.0129175060227713,,,,,,,,,,,C4H8O2S,2.0,C6H15O4P,1.0,,,,,,,,,,,,,random +,aprotic-71-maxT-lowconc,,volume,507.9333333333333,H4N+,0.0516700240910854,,,,,,,,,,,,,,,C6H2O4-2,0.0129175060227713,BF4-,0.0129175060227713,AsF6-,0.0129175060227713,,,,,,,,,,,C4H8O2S,2.0,C6H15O4P,1.0,,,,,,,,,,,,,random +,aprotic-71-minT-highconc,,volume,286.65000000000003,H4N+,0.1098176313772632,,,,,,,,,,,,,,,C6H2O4-2,0.0274544078443158,BF4-,0.0274544078443158,AsF6-,0.0274544078443158,,,,,,,,,,,C4H8O2S,2.0,C6H15O4P,1.0,,,,,,,,,,,,,random +,aprotic-71-maxT-highconc,,volume,507.9333333333333,H4N+,0.1098176313772632,,,,,,,,,,,,,,,C6H2O4-2,0.0274544078443158,BF4-,0.0274544078443158,AsF6-,0.0274544078443158,,,,,,,,,,,C4H8O2S,2.0,C6H15O4P,1.0,,,,,,,,,,,,,random +,protic-72-minT-lowconc,,volume,228.6375,Ag+,0.0452112710796997,,,,,,,,,,,,,,,I-,0.0150704236932332,F-,0.0150704236932332,CHO3-,0.0150704236932332,,,,,,,,,,,CH3OH,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-72-maxT-lowconc,,volume,383.8,Ag+,0.0452112710796997,,,,,,,,,,,,,,,I-,0.0150704236932332,F-,0.0150704236932332,CHO3-,0.0150704236932332,,,,,,,,,,,CH3OH,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-72-minT-highconc,,volume,228.6375,Ag+,0.0960904274551053,,,,,,,,,,,,,,,I-,0.0320301424850351,F-,0.0320301424850351,CHO3-,0.0320301424850351,,,,,,,,,,,CH3OH,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-72-maxT-highconc,,volume,383.8,Ag+,0.0960904274551053,,,,,,,,,,,,,,,I-,0.0320301424850351,F-,0.0320301424850351,CHO3-,0.0320301424850351,,,,,,,,,,,CH3OH,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,MS-73-minT,,number,1000.0,Sr+2,1.0,Ca+2,1.0,Be+2,1.0,,,,,,,,,,,O4P-3,2.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-73-maxT,,number,1300.0,Sr+2,1.0,Ca+2,1.0,Be+2,1.0,,,,,,,,,,,O4P-3,2.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-74-minT-lowconc,,volume,184.17,Hg+2,0.0301408473864664,,,,,,,,,,,,,,,ClO4-,0.0301408473864664,C2H3O2-,0.0301408473864664,,,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-74-maxT-lowconc,,volume,320.815,Hg+2,0.0301408473864664,,,,,,,,,,,,,,,ClO4-,0.0301408473864664,C2H3O2-,0.0301408473864664,,,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-74-minT-highconc,,volume,184.17,Hg+2,0.0640602849700702,,,,,,,,,,,,,,,ClO4-,0.0640602849700702,C2H3O2-,0.0640602849700702,,,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-74-maxT-highconc,,volume,320.815,Hg+2,0.0640602849700702,,,,,,,,,,,,,,,ClO4-,0.0640602849700702,C2H3O2-,0.0640602849700702,,,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-75-minT-lowconc,,volume,192.57,Rb+,0.0226056355398498,Sr+2,0.0226056355398498,,,,,,,,,,,,,C2F6NO4S2-,0.0226056355398498,C6H2O4-2,0.0226056355398498,,,,,,,,,,,,,CH3OH,2.0,C2H6O,3.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-75-maxT-lowconc,,volume,340.69714285714286,Rb+,0.0226056355398498,Sr+2,0.0226056355398498,,,,,,,,,,,,,C2F6NO4S2-,0.0226056355398498,C6H2O4-2,0.0226056355398498,,,,,,,,,,,,,CH3OH,2.0,C2H6O,3.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-75-minT-highconc,,volume,192.57,Rb+,0.0480452137275526,Sr+2,0.0480452137275526,,,,,,,,,,,,,C2F6NO4S2-,0.0480452137275526,C6H2O4-2,0.0480452137275526,,,,,,,,,,,,,CH3OH,2.0,C2H6O,3.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-75-maxT-highconc,,volume,340.69714285714286,Rb+,0.0480452137275526,Sr+2,0.0480452137275526,,,,,,,,,,,,,C2F6NO4S2-,0.0480452137275526,C6H2O4-2,0.0480452137275526,,,,,,,,,,,,,CH3OH,2.0,C2H6O,3.0,C4H11NO,2.0,,,,,,,,,,,random +,MS-76-minT,,number,1000.0,Cs+,1.0,K+,1.0,,,,,,,,,,,,,I-,2.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-76-maxT,,number,1300.0,Cs+,1.0,K+,1.0,,,,,,,,,,,,,I-,2.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-77-minT-lowconc,,volume,210.42,Fe+3,0.0452112710796997,,,,,,,,,,,,,,,O4P-3,0.0452112710796997,,,,,,,,,,,,,,,C2H6O,2.0,C4H11NO,3.0,,,,,,,,,,,,,random +,protic-77-maxT-lowconc,,volume,356.25,Fe+3,0.0452112710796997,,,,,,,,,,,,,,,O4P-3,0.0452112710796997,,,,,,,,,,,,,,,C2H6O,2.0,C4H11NO,3.0,,,,,,,,,,,,,random +,protic-77-minT-highconc,,volume,210.42,Fe+3,0.0960904274551053,,,,,,,,,,,,,,,O4P-3,0.0960904274551053,,,,,,,,,,,,,,,C2H6O,2.0,C4H11NO,3.0,,,,,,,,,,,,,random +,protic-77-maxT-highconc,,volume,356.25,Fe+3,0.0960904274551053,,,,,,,,,,,,,,,O4P-3,0.0960904274551053,,,,,,,,,,,,,,,C2H6O,2.0,C4H11NO,3.0,,,,,,,,,,,,,random +,MS-78-minT,,number,1000.0,Ti+,6.0,,,,,,,,,,,,,,,O4P-3,1.0,F-,1.0,CO3-2,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-78-maxT,,number,1300.0,Ti+,6.0,,,,,,,,,,,,,,,O4P-3,1.0,F-,1.0,CO3-2,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-79-minT-lowconc,,volume,248.85,Tl+3,0.0301408473864664,,,,,,,,,,,,,,,C2H3O2-,0.0301408473864664,C2H4O2-2,0.0301408473864664,,,,,,,,,,,,,C3H4O3,1.0,C3H7NO-methyl,3.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,random +,aprotic-79-maxT-lowconc,,volume,409.45,Tl+3,0.0301408473864664,,,,,,,,,,,,,,,C2H3O2-,0.0301408473864664,C2H4O2-2,0.0301408473864664,,,,,,,,,,,,,C3H4O3,1.0,C3H7NO-methyl,3.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,random +,aprotic-79-minT-highconc,,volume,248.85,Tl+3,0.0640602849700702,,,,,,,,,,,,,,,C2H3O2-,0.0640602849700702,C2H4O2-2,0.0640602849700702,,,,,,,,,,,,,C3H4O3,1.0,C3H7NO-methyl,3.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,random +,aprotic-79-maxT-highconc,,volume,409.45,Tl+3,0.0640602849700702,,,,,,,,,,,,,,,C2H3O2-,0.0640602849700702,C2H4O2-2,0.0640602849700702,,,,,,,,,,,,,C3H4O3,1.0,C3H7NO-methyl,3.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,random +,protic-80-minT-lowconc,,volume,202.902,Pd+2,0.0301408473864664,,,,,,,,,,,,,,,C4BO8-,0.0602816947729329,,,,,,,,,,,,,,,CH3OH,3.0,C6H15NO2,1.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-80-maxT-lowconc,,volume,350.949,Pd+2,0.0301408473864664,,,,,,,,,,,,,,,C4BO8-,0.0602816947729329,,,,,,,,,,,,,,,CH3OH,3.0,C6H15NO2,1.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-80-minT-highconc,,volume,202.902,Pd+2,0.0640602849700702,,,,,,,,,,,,,,,C4BO8-,0.1281205699401404,,,,,,,,,,,,,,,CH3OH,3.0,C6H15NO2,1.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-80-maxT-highconc,,volume,350.949,Pd+2,0.0640602849700702,,,,,,,,,,,,,,,C4BO8-,0.1281205699401404,,,,,,,,,,,,,,,CH3OH,3.0,C6H15NO2,1.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-81-minT-lowconc,,volume,260.40000000000003,Fe+3,0.0082202311053999,Hf+4,0.0082202311053999,H4N+,0.0082202311053999,,,,,,,,,,,CH3O-,0.0411011555269997,C2H5O-,0.0246606933161998,,,,,,,,,,,,,H2O,3.0,C4H11NO,3.0,,,,,,,,,,,,,random +,protic-81-maxT-lowconc,,volume,354.825,Fe+3,0.0082202311053999,Hf+4,0.0082202311053999,H4N+,0.0082202311053999,,,,,,,,,,,CH3O-,0.0411011555269997,C2H5O-,0.0246606933161998,,,,,,,,,,,,,H2O,3.0,C4H11NO,3.0,,,,,,,,,,,,,random +,protic-81-minT-highconc,,volume,260.40000000000003,Fe+3,0.0174709868100191,Hf+4,0.0174709868100191,H4N+,0.0174709868100191,,,,,,,,,,,CH3O-,0.0873549340500957,C2H5O-,0.0524129604300574,,,,,,,,,,,,,H2O,3.0,C4H11NO,3.0,,,,,,,,,,,,,random +,protic-81-maxT-highconc,,volume,354.825,Fe+3,0.0174709868100191,Hf+4,0.0174709868100191,H4N+,0.0174709868100191,,,,,,,,,,,CH3O-,0.0873549340500957,C2H5O-,0.0524129604300574,,,,,,,,,,,,,H2O,3.0,C4H11NO,3.0,,,,,,,,,,,,,random +,aprotic-82-minT-lowconc,,volume,293.79,Ag+2,0.0301408473864664,,,,,,,,,,,,,,,F-,0.0301408473864664,C3H7O-,0.0150704236932332,NO3-,0.0150704236932332,,,,,,,,,,,C9H19NO,3.0,C4H6O2,2.0,,,,,,,,,,,,,random +,aprotic-82-maxT-lowconc,,volume,455.43,Ag+2,0.0301408473864664,,,,,,,,,,,,,,,F-,0.0301408473864664,C3H7O-,0.0150704236932332,NO3-,0.0150704236932332,,,,,,,,,,,C9H19NO,3.0,C4H6O2,2.0,,,,,,,,,,,,,random +,aprotic-82-minT-highconc,,volume,293.79,Ag+2,0.0640602849700702,,,,,,,,,,,,,,,F-,0.0640602849700702,C3H7O-,0.0320301424850351,NO3-,0.0320301424850351,,,,,,,,,,,C9H19NO,3.0,C4H6O2,2.0,,,,,,,,,,,,,random 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+,aq-85-maxT-highconc,,volume,354.35,H3O+,0.0960904274551053,,,,,,,,,,,,,,,C3H7O-,0.0320301424850351,C2H3O2-,0.0320301424850351,CH3O-,0.0320301424850351,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aprotic-86-minT-lowconc,,volume,242.025,Ag+2,0.0226056355398498,Co+2,0.0226056355398498,,,,,,,,,,,,,O4S-2,0.0452112710796997,,,,,,,,,,,,,,,C6H15O4P,1.0,CH3NO2,1.0,,,,,,,,,,,,,random +,aprotic-86-maxT-lowconc,,volume,409.545,Ag+2,0.0226056355398498,Co+2,0.0226056355398498,,,,,,,,,,,,,O4S-2,0.0452112710796997,,,,,,,,,,,,,,,C6H15O4P,1.0,CH3NO2,1.0,,,,,,,,,,,,,random +,aprotic-86-minT-highconc,,volume,242.025,Ag+2,0.0480452137275526,Co+2,0.0480452137275526,,,,,,,,,,,,,O4S-2,0.0960904274551053,,,,,,,,,,,,,,,C6H15O4P,1.0,CH3NO2,1.0,,,,,,,,,,,,,random +,aprotic-86-maxT-highconc,,volume,409.545,Ag+2,0.0480452137275526,Co+2,0.0480452137275526,,,,,,,,,,,,,O4S-2,0.0960904274551053,,,,,,,,,,,,,,,C6H15O4P,1.0,CH3NO2,1.0,,,,,,,,,,,,,random 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+,protic-89-maxT-lowconc,,volume,412.62299999999993,H3O+,0.0452112710796997,,,,,,,,,,,,,,,ClO4-,0.0226056355398498,BH4-,0.0226056355398498,,,,,,,,,,,,,CH3OH,1.0,C4H11NO,1.0,C9H19NO,3.0,,,,,,,,,,,random +,protic-89-minT-highconc,,volume,281.90400000000005,H3O+,0.0960904274551053,,,,,,,,,,,,,,,ClO4-,0.0480452137275526,BH4-,0.0480452137275526,,,,,,,,,,,,,CH3OH,1.0,C4H11NO,1.0,C9H19NO,3.0,,,,,,,,,,,random +,protic-89-maxT-highconc,,volume,412.62299999999993,H3O+,0.0960904274551053,,,,,,,,,,,,,,,ClO4-,0.0480452137275526,BH4-,0.0480452137275526,,,,,,,,,,,,,CH3OH,1.0,C4H11NO,1.0,C9H19NO,3.0,,,,,,,,,,,random +,protic-90-minT-lowconc,,volume,363.58875,Tl+3,0.0082202311053999,Ag+2,0.0082202311053999,In+3,0.0082202311053999,,,,,,,,,,,C3H7O-,0.0411011555269997,I-,0.0246606933161998,,,,,,,,,,,,,C9H19NO,1.0,C2H6O2,1.0,CH4N2O,2.0,,,,,,,,,,,random 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+,IL-94-maxT-lowconc,,volume,400.0,Be+2,0.0904225421593995,Ba+2,0.0904225421593995,,,,,,,,,,,,,C3H7O-,0.3616901686375986,,,,,,,,,,,,,,,C6H11N2+,1,C8H18N+,1,F2NO4S2-,1,C2H3O2-,1,,,,,,,,,random +,IL-94-minT-highconc,,volume,300.0,Be+2,0.1921808549102106,Ba+2,0.1921808549102106,,,,,,,,,,,,,C3H7O-,0.7687234196408439,,,,,,,,,,,,,,,C6H11N2+,1,C8H18N+,1,F2NO4S2-,1,C2H3O2-,1,,,,,,,,,random +,IL-94-maxT-highconc,,volume,400.0,Be+2,0.1921808549102106,Ba+2,0.1921808549102106,,,,,,,,,,,,,C3H7O-,0.7687234196408439,,,,,,,,,,,,,,,C6H11N2+,1,C8H18N+,1,F2NO4S2-,1,C2H3O2-,1,,,,,,,,,random +,protic-95-minT-lowconc,,volume,328.65000000000003,Y+3,0.0226056355398498,,,,,,,,,,,,,,,C3H7O-,0.0452112710796997,C4H6F3O2-,0.0226056355398498,,,,,,,,,,,,,C9H19NO,1.0,,,,,,,,,,,,,,,random +,protic-95-maxT-lowconc,,volume,456.95,Y+3,0.0226056355398498,,,,,,,,,,,,,,,C3H7O-,0.0452112710796997,C4H6F3O2-,0.0226056355398498,,,,,,,,,,,,,C9H19NO,1.0,,,,,,,,,,,,,,,random 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+,aprotic-96-maxT-highconc,,volume,399.9025,Ba+2,0.0640602849700702,,,,,,,,,,,,,,,BF4-,0.0640602849700702,C2H3O2-,0.0640602849700702,,,,,,,,,,,,,C6H5NO2,3.0,C4H10O2,3.0,,,,,,,,,,,,,random +,protic-97-minT-lowconc,,volume,183.25125000000003,Cs+,0.0113028177699249,Hf+4,0.0113028177699249,Co+2,0.0113028177699249,,,,,,,,,,,F2O2P-,0.0339084533097748,C4BO8-,0.0113028177699249,O4P-3,0.0113028177699249,,,,,,,,,,,C3H8O,3.0,C2H6O,2.0,CH3OH,3.0,,,,,,,,,,,random +,protic-97-maxT-lowconc,,volume,330.350625,Cs+,0.0113028177699249,Hf+4,0.0113028177699249,Co+2,0.0113028177699249,,,,,,,,,,,F2O2P-,0.0339084533097748,C4BO8-,0.0113028177699249,O4P-3,0.0113028177699249,,,,,,,,,,,C3H8O,3.0,C2H6O,2.0,CH3OH,3.0,,,,,,,,,,,random +,protic-97-minT-highconc,,volume,183.25125000000003,Cs+,0.0240226068637763,Hf+4,0.0240226068637763,Co+2,0.0240226068637763,,,,,,,,,,,F2O2P-,0.0720678205913289,C4BO8-,0.0240226068637763,O4P-3,0.0240226068637763,,,,,,,,,,,C3H8O,3.0,C2H6O,2.0,CH3OH,3.0,,,,,,,,,,,random +,protic-97-maxT-highconc,,volume,330.350625,Cs+,0.0240226068637763,Hf+4,0.0240226068637763,Co+2,0.0240226068637763,,,,,,,,,,,F2O2P-,0.0720678205913289,C4BO8-,0.0240226068637763,O4P-3,0.0240226068637763,,,,,,,,,,,C3H8O,3.0,C2H6O,2.0,CH3OH,3.0,,,,,,,,,,,random +,aprotic-98-minT-lowconc,,volume,288.9075,Fe+2,0.0090422542159399,Rb+,0.0452112710796997,,,,,,,,,,,,,C4H6F3O2-,0.0090422542159399,C2H4O2-2,0.0180845084318799,C6H2O4-2,0.0090422542159399,,,,,,,,,,,C3H6O3,1.0,,,,,,,,,,,,,,,random +,aprotic-98-maxT-lowconc,,volume,344.85,Fe+2,0.0090422542159399,Rb+,0.0452112710796997,,,,,,,,,,,,,C4H6F3O2-,0.0090422542159399,C2H4O2-2,0.0180845084318799,C6H2O4-2,0.0090422542159399,,,,,,,,,,,C3H6O3,1.0,,,,,,,,,,,,,,,random +,aprotic-98-minT-highconc,,volume,288.9075,Fe+2,0.019218085491021,Rb+,0.0960904274551053,,,,,,,,,,,,,C4H6F3O2-,0.019218085491021,C2H4O2-2,0.0384361709820421,C6H2O4-2,0.019218085491021,,,,,,,,,,,C3H6O3,1.0,,,,,,,,,,,,,,,random +,aprotic-98-maxT-highconc,,volume,344.85,Fe+2,0.019218085491021,Rb+,0.0960904274551053,,,,,,,,,,,,,C4H6F3O2-,0.019218085491021,C2H4O2-2,0.0384361709820421,C6H2O4-2,0.019218085491021,,,,,,,,,,,C3H6O3,1.0,,,,,,,,,,,,,,,random +,aprotic-99-minT-lowconc,,volume,238.42875,V+3,0.0226056355398498,,,,,,,,,,,,,,,NO3-,0.0452112710796997,CF3O3S-,0.0226056355398498,,,,,,,,,,,,,C4H5N,3.0,C6H15N,1.0,,,,,,,,,,,,,random +,aprotic-99-maxT-lowconc,,volume,373.825,V+3,0.0226056355398498,,,,,,,,,,,,,,,NO3-,0.0452112710796997,CF3O3S-,0.0226056355398498,,,,,,,,,,,,,C4H5N,3.0,C6H15N,1.0,,,,,,,,,,,,,random +,aprotic-99-minT-highconc,,volume,238.42875,V+3,0.0480452137275526,,,,,,,,,,,,,,,NO3-,0.0960904274551053,CF3O3S-,0.0480452137275526,,,,,,,,,,,,,C4H5N,3.0,C6H15N,1.0,,,,,,,,,,,,,random +,aprotic-99-maxT-highconc,,volume,373.825,V+3,0.0480452137275526,,,,,,,,,,,,,,,NO3-,0.0960904274551053,CF3O3S-,0.0480452137275526,,,,,,,,,,,,,C4H5N,3.0,C6H15N,1.0,,,,,,,,,,,,,random 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+,aprotic-101-minT-lowconc,,volume,235.41,O2V+,0.0301408473864664,Ti+,0.0150704236932332,,,,,,,,,,,,,I-,0.0150704236932332,C4H6F3O2-,0.0150704236932332,C9H18NO-,0.0150704236932332,,,,,,,,,,,C4H6O3,2.0,,,,,,,,,,,,,,,random +,aprotic-101-maxT-lowconc,,volume,489.25,O2V+,0.0301408473864664,Ti+,0.0150704236932332,,,,,,,,,,,,,I-,0.0150704236932332,C4H6F3O2-,0.0150704236932332,C9H18NO-,0.0150704236932332,,,,,,,,,,,C4H6O3,2.0,,,,,,,,,,,,,,,random +,aprotic-101-minT-highconc,,volume,235.41,O2V+,0.0640602849700702,Ti+,0.0320301424850351,,,,,,,,,,,,,I-,0.0320301424850351,C4H6F3O2-,0.0320301424850351,C9H18NO-,0.0320301424850351,,,,,,,,,,,C4H6O3,2.0,,,,,,,,,,,,,,,random +,aprotic-101-maxT-highconc,,volume,489.25,O2V+,0.0640602849700702,Ti+,0.0320301424850351,,,,,,,,,,,,,I-,0.0320301424850351,C4H6F3O2-,0.0320301424850351,C9H18NO-,0.0320301424850351,,,,,,,,,,,C4H6O3,2.0,,,,,,,,,,,,,,,random 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+,protic-104-maxT-lowconc,,volume,420.85,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,F2O2P-,0.0602816947729329,,,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-104-minT-highconc,,volume,222.6,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,F2O2P-,0.1281205699401404,,,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-104-maxT-highconc,,volume,420.85,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,F2O2P-,0.1281205699401404,,,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-105-minT-lowconc,,volume,286.65000000000003,Al+3,0.0129175060227713,Cu+2,0.0129175060227713,,,,,,,,,,,,,BH4-,0.038752518068314,F6P-,0.0129175060227713,C4BO8-,0.0129175060227713,,,,,,,,,,,H2O,2.0,,,,,,,,,,,,,,,random +,protic-105-maxT-lowconc,,volume,354.35,Al+3,0.0129175060227713,Cu+2,0.0129175060227713,,,,,,,,,,,,,BH4-,0.038752518068314,F6P-,0.0129175060227713,C4BO8-,0.0129175060227713,,,,,,,,,,,H2O,2.0,,,,,,,,,,,,,,,random 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+,aprotic-109-maxT-highconc,,volume,456.95,Cs+,0.0384361709820421,Pt+2,0.0384361709820421,,,,,,,,,,,,,BH4-,0.0384361709820421,AsF6-,0.0384361709820421,C3H7O-,0.0384361709820421,,,,,,,,,,,C4H8O2S,2.0,C4H5N,2.0,,,,,,,,,,,,,random +,IL-110-minT-lowconc,,volume,300.0,Co+2,0.0904225421593995,O2V+,0.0904225421593995,V+3,0.0904225421593995,,,,,,,,,,,I-,0.4521127107970001,CF3O3S-,0.0904225421593995,,,,,,,,,,,,,C8H20NO+,1,C3H8NO+,1,C11H24N+,1,F2NO4S2-,3,,,,,,,,,random +,IL-110-maxT-lowconc,,volume,400.0,Co+2,0.0904225421593995,O2V+,0.0904225421593995,V+3,0.0904225421593995,,,,,,,,,,,I-,0.4521127107970001,CF3O3S-,0.0904225421593995,,,,,,,,,,,,,C8H20NO+,1,C3H8NO+,1,C11H24N+,1,F2NO4S2-,3,,,,,,,,,random +,IL-110-minT-highconc,,volume,300.0,Co+2,0.1921808549102106,O2V+,0.1921808549102106,V+3,0.1921808549102106,,,,,,,,,,,I-,0.9609042745510588,CF3O3S-,0.1921808549102106,,,,,,,,,,,,,C8H20NO+,1,C3H8NO+,1,C11H24N+,1,F2NO4S2-,3,,,,,,,,,random +,IL-110-maxT-highconc,,volume,400.0,Co+2,0.1921808549102106,O2V+,0.1921808549102106,V+3,0.1921808549102106,,,,,,,,,,,I-,0.9609042745510588,CF3O3S-,0.1921808549102106,,,,,,,,,,,,,C8H20NO+,1,C3H8NO+,1,C11H24N+,1,F2NO4S2-,3,,,,,,,,,random +,protic-111-minT-lowconc,,volume,274.26,Y+3,0.0226056355398498,,,,,,,,,,,,,,,CF3O3S-,0.0452112710796997,F2NO4S2-,0.0226056355398498,,,,,,,,,,,,,H2O,3.0,C2H6O2,2.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-111-maxT-lowconc,,volume,388.0116666666666,Y+3,0.0226056355398498,,,,,,,,,,,,,,,CF3O3S-,0.0452112710796997,F2NO4S2-,0.0226056355398498,,,,,,,,,,,,,H2O,3.0,C2H6O2,2.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-111-minT-highconc,,volume,274.26,Y+3,0.0480452137275526,,,,,,,,,,,,,,,CF3O3S-,0.0960904274551053,F2NO4S2-,0.0480452137275526,,,,,,,,,,,,,H2O,3.0,C2H6O2,2.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-111-maxT-highconc,,volume,388.0116666666666,Y+3,0.0480452137275526,,,,,,,,,,,,,,,CF3O3S-,0.0960904274551053,F2NO4S2-,0.0480452137275526,,,,,,,,,,,,,H2O,3.0,C2H6O2,2.0,C4H11NO,1.0,,,,,,,,,,,random +,aprotic-112-minT-lowconc,,volume,282.31875,Zr+4,0.0226056355398498,,,,,,,,,,,,,,,F2NO4S2-,0.0226056355398498,BH4-,0.0226056355398498,C2H4O2-2,0.0226056355398498,,,,,,,,,,,C4H5F3O2,3.0,C2H4O4S,1.0,,,,,,,,,,,,,random +,aprotic-112-maxT-lowconc,,volume,364.0875,Zr+4,0.0226056355398498,,,,,,,,,,,,,,,F2NO4S2-,0.0226056355398498,BH4-,0.0226056355398498,C2H4O2-2,0.0226056355398498,,,,,,,,,,,C4H5F3O2,3.0,C2H4O4S,1.0,,,,,,,,,,,,,random +,aprotic-112-minT-highconc,,volume,282.31875,Zr+4,0.0480452137275526,,,,,,,,,,,,,,,F2NO4S2-,0.0480452137275526,BH4-,0.0480452137275526,C2H4O2-2,0.0480452137275526,,,,,,,,,,,C4H5F3O2,3.0,C2H4O4S,1.0,,,,,,,,,,,,,random +,aprotic-112-maxT-highconc,,volume,364.0875,Zr+4,0.0480452137275526,,,,,,,,,,,,,,,F2NO4S2-,0.0480452137275526,BH4-,0.0480452137275526,C2H4O2-2,0.0480452137275526,,,,,,,,,,,C4H5F3O2,3.0,C2H4O4S,1.0,,,,,,,,,,,,,random +,MS-113-minT,,number,1000.0,O2V+,1.0,Tl+3,1.0,,,,,,,,,,,,,Cl-,3.0,I-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-113-maxT,,number,1300.0,O2V+,1.0,Tl+3,1.0,,,,,,,,,,,,,Cl-,3.0,I-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-114-minT-lowconc,,volume,295.365,Hg+2,0.0301408473864664,,,,,,,,,,,,,,,C9H18NO-,0.0602816947729329,,,,,,,,,,,,,,,CHBr3,1.0,,,,,,,,,,,,,,,random +,aprotic-114-maxT-lowconc,,volume,401.375,Hg+2,0.0301408473864664,,,,,,,,,,,,,,,C9H18NO-,0.0602816947729329,,,,,,,,,,,,,,,CHBr3,1.0,,,,,,,,,,,,,,,random +,aprotic-114-minT-highconc,,volume,295.365,Hg+2,0.0640602849700702,,,,,,,,,,,,,,,C9H18NO-,0.1281205699401404,,,,,,,,,,,,,,,CHBr3,1.0,,,,,,,,,,,,,,,random +,aprotic-114-maxT-highconc,,volume,401.375,Hg+2,0.0640602849700702,,,,,,,,,,,,,,,C9H18NO-,0.1281205699401404,,,,,,,,,,,,,,,CHBr3,1.0,,,,,,,,,,,,,,,random +,protic-115-minT-lowconc,,volume,239.4,Hg+2,0.0361690168637598,,,,,,,,,,,,,,,C3H7O-,0.0361690168637598,C6H2O4-2,0.0180845084318799,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-115-maxT-lowconc,,volume,371.45,Hg+2,0.0361690168637598,,,,,,,,,,,,,,,C3H7O-,0.0361690168637598,C6H2O4-2,0.0180845084318799,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-115-minT-highconc,,volume,239.4,Hg+2,0.0768723419640842,,,,,,,,,,,,,,,C3H7O-,0.0768723419640842,C6H2O4-2,0.0384361709820421,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-115-maxT-highconc,,volume,371.45,Hg+2,0.0768723419640842,,,,,,,,,,,,,,,C3H7O-,0.0768723419640842,C6H2O4-2,0.0384361709820421,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,aprotic-116-minT-lowconc,,volume,286.125,Cu+2,0.0301408473864664,,,,,,,,,,,,,,,ClO4-,0.0301408473864664,F6P-,0.0150704236932332,AsF6-,0.0150704236932332,,,,,,,,,,,C3H8O3S,2.0,C2H6OS,1.0,,,,,,,,,,,,,random +,aprotic-116-maxT-lowconc,,volume,416.7333333333333,Cu+2,0.0301408473864664,,,,,,,,,,,,,,,ClO4-,0.0301408473864664,F6P-,0.0150704236932332,AsF6-,0.0150704236932332,,,,,,,,,,,C3H8O3S,2.0,C2H6OS,1.0,,,,,,,,,,,,,random +,aprotic-116-minT-highconc,,volume,286.125,Cu+2,0.0640602849700702,,,,,,,,,,,,,,,ClO4-,0.0640602849700702,F6P-,0.0320301424850351,AsF6-,0.0320301424850351,,,,,,,,,,,C3H8O3S,2.0,C2H6OS,1.0,,,,,,,,,,,,,random +,aprotic-116-maxT-highconc,,volume,416.7333333333333,Cu+2,0.0640602849700702,,,,,,,,,,,,,,,ClO4-,0.0640602849700702,F6P-,0.0320301424850351,AsF6-,0.0320301424850351,,,,,,,,,,,C3H8O3S,2.0,C2H6OS,1.0,,,,,,,,,,,,,random +,aprotic-117-minT-lowconc,,volume,230.0025,V+2,0.0150704236932332,Ba+2,0.0150704236932332,,,,,,,,,,,,,Cl-,0.0452112710796997,Br-,0.0150704236932332,,,,,,,,,,,,,CH3OH,3.0,CH3NO2,3.0,C3H6O3,1.0,,,,,,,,,,,random +,aprotic-117-maxT-lowconc,,volume,339.1092857142857,V+2,0.0150704236932332,Ba+2,0.0150704236932332,,,,,,,,,,,,,Cl-,0.0452112710796997,Br-,0.0150704236932332,,,,,,,,,,,,,CH3OH,3.0,CH3NO2,3.0,C3H6O3,1.0,,,,,,,,,,,random +,aprotic-117-minT-highconc,,volume,230.0025,V+2,0.0320301424850351,Ba+2,0.0320301424850351,,,,,,,,,,,,,Cl-,0.0960904274551053,Br-,0.0320301424850351,,,,,,,,,,,,,CH3OH,3.0,CH3NO2,3.0,C3H6O3,1.0,,,,,,,,,,,random +,aprotic-117-maxT-highconc,,volume,339.1092857142857,V+2,0.0320301424850351,Ba+2,0.0320301424850351,,,,,,,,,,,,,Cl-,0.0960904274551053,Br-,0.0320301424850351,,,,,,,,,,,,,CH3OH,3.0,CH3NO2,3.0,C3H6O3,1.0,,,,,,,,,,,random +,protic-118-minT-lowconc,,volume,222.6,Na+,0.0565140888496246,,,,,,,,,,,,,,,BF4-,0.0113028177699249,CHO3-,0.0113028177699249,O4P-3,0.0113028177699249,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-118-maxT-lowconc,,volume,420.85,Na+,0.0565140888496246,,,,,,,,,,,,,,,BF4-,0.0113028177699249,CHO3-,0.0113028177699249,O4P-3,0.0113028177699249,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-118-minT-highconc,,volume,222.6,Na+,0.1201130343188816,,,,,,,,,,,,,,,BF4-,0.0240226068637763,CHO3-,0.0240226068637763,O4P-3,0.0240226068637763,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-118-maxT-highconc,,volume,420.85,Na+,0.1201130343188816,,,,,,,,,,,,,,,BF4-,0.0240226068637763,CHO3-,0.0240226068637763,O4P-3,0.0240226068637763,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-119-minT-lowconc,,volume,193.2,Li+,0.0180845084318799,Zn+2,0.0180845084318799,,,,,,,,,,,,,F-,0.0361690168637598,C2H5O-,0.0180845084318799,,,,,,,,,,,,,C3H8O,2.0,,,,,,,,,,,,,,,random +,protic-119-maxT-lowconc,,volume,337.82,Li+,0.0180845084318799,Zn+2,0.0180845084318799,,,,,,,,,,,,,F-,0.0361690168637598,C2H5O-,0.0180845084318799,,,,,,,,,,,,,C3H8O,2.0,,,,,,,,,,,,,,,random +,protic-119-minT-highconc,,volume,193.2,Li+,0.0384361709820421,Zn+2,0.0384361709820421,,,,,,,,,,,,,F-,0.0768723419640842,C2H5O-,0.0384361709820421,,,,,,,,,,,,,C3H8O,2.0,,,,,,,,,,,,,,,random +,protic-119-maxT-highconc,,volume,337.82,Li+,0.0384361709820421,Zn+2,0.0384361709820421,,,,,,,,,,,,,F-,0.0768723419640842,C2H5O-,0.0384361709820421,,,,,,,,,,,,,C3H8O,2.0,,,,,,,,,,,,,,,random +,aprotic-120-minT-lowconc,,volume,222.789,OV+2,0.0301408473864664,,,,,,,,,,,,,,,ClO4-,0.0301408473864664,F2NO4S2-,0.0150704236932332,F6P-,0.0150704236932332,,,,,,,,,,,C6H15N,3.0,C3H7NO-dimethyl,2.0,,,,,,,,,,,,,random +,aprotic-120-maxT-lowconc,,volume,388.36,OV+2,0.0301408473864664,,,,,,,,,,,,,,,ClO4-,0.0301408473864664,F2NO4S2-,0.0150704236932332,F6P-,0.0150704236932332,,,,,,,,,,,C6H15N,3.0,C3H7NO-dimethyl,2.0,,,,,,,,,,,,,random +,aprotic-120-minT-highconc,,volume,222.789,OV+2,0.0640602849700702,,,,,,,,,,,,,,,ClO4-,0.0640602849700702,F2NO4S2-,0.0320301424850351,F6P-,0.0320301424850351,,,,,,,,,,,C6H15N,3.0,C3H7NO-dimethyl,2.0,,,,,,,,,,,,,random +,aprotic-120-maxT-highconc,,volume,388.36,OV+2,0.0640602849700702,,,,,,,,,,,,,,,ClO4-,0.0640602849700702,F2NO4S2-,0.0320301424850351,F6P-,0.0320301424850351,,,,,,,,,,,C6H15N,3.0,C3H7NO-dimethyl,2.0,,,,,,,,,,,,,random +,aprotic-121-minT-lowconc,,volume,277.025,Pd+2,0.0301408473864664,,,,,,,,,,,,,,,C3H7O-,0.0602816947729329,,,,,,,,,,,,,,,C2H6OS,1.0,C4H5N,2.0,,,,,,,,,,,,,random +,aprotic-121-maxT-lowconc,,volume,402.1666666666666,Pd+2,0.0301408473864664,,,,,,,,,,,,,,,C3H7O-,0.0602816947729329,,,,,,,,,,,,,,,C2H6OS,1.0,C4H5N,2.0,,,,,,,,,,,,,random +,aprotic-121-minT-highconc,,volume,277.025,Pd+2,0.0640602849700702,,,,,,,,,,,,,,,C3H7O-,0.1281205699401404,,,,,,,,,,,,,,,C2H6OS,1.0,C4H5N,2.0,,,,,,,,,,,,,random +,aprotic-121-maxT-highconc,,volume,402.1666666666666,Pd+2,0.0640602849700702,,,,,,,,,,,,,,,C3H7O-,0.1281205699401404,,,,,,,,,,,,,,,C2H6OS,1.0,C4H5N,2.0,,,,,,,,,,,,,random +,protic-122-minT-lowconc,,volume,273.105,K+,0.0180845084318799,Cr+3,0.0180845084318799,O2V+,0.0180845084318799,,,,,,,,,,,O4P-3,0.0180845084318799,CO3-2,0.0180845084318799,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-122-maxT-lowconc,,volume,446.785,K+,0.0180845084318799,Cr+3,0.0180845084318799,O2V+,0.0180845084318799,,,,,,,,,,,O4P-3,0.0180845084318799,CO3-2,0.0180845084318799,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-122-minT-highconc,,volume,273.105,K+,0.0384361709820421,Cr+3,0.0384361709820421,O2V+,0.0384361709820421,,,,,,,,,,,O4P-3,0.0384361709820421,CO3-2,0.0384361709820421,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-122-maxT-highconc,,volume,446.785,K+,0.0384361709820421,Cr+3,0.0384361709820421,O2V+,0.0384361709820421,,,,,,,,,,,O4P-3,0.0384361709820421,CO3-2,0.0384361709820421,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,IL-123-minT-lowconc,,volume,300.0,Ag+,0.27126762647819913,,,,,,,,,,,,,,,NO3-,0.0904225421593995,C4H6F3O2-,0.0904225421593995,C3H7O-,0.0904225421593995,,,,,,,,,,,C6H15NO2+,1,C4H6F3O2-,1,,,,,,,,,,,,,random +,IL-123-maxT-lowconc,,volume,400.0,Ag+,0.27126762647819913,,,,,,,,,,,,,,,NO3-,0.0904225421593995,C4H6F3O2-,0.0904225421593995,C3H7O-,0.0904225421593995,,,,,,,,,,,C6H15NO2+,1,C4H6F3O2-,1,,,,,,,,,,,,,random +,IL-123-minT-highconc,,volume,300.0,Ag+,0.5765425647306333,,,,,,,,,,,,,,,NO3-,0.1921808549102106,C4H6F3O2-,0.1921808549102106,C3H7O-,0.1921808549102106,,,,,,,,,,,C6H15NO2+,1,C4H6F3O2-,1,,,,,,,,,,,,,random +,IL-123-maxT-highconc,,volume,400.0,Ag+,0.5765425647306333,,,,,,,,,,,,,,,NO3-,0.1921808549102106,C4H6F3O2-,0.1921808549102106,C3H7O-,0.1921808549102106,,,,,,,,,,,C6H15NO2+,1,C4H6F3O2-,1,,,,,,,,,,,,,random +,protic-124-minT-lowconc,,volume,248.73,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0301408473864664,C4BO8-,0.0301408473864664,,,,,,,,,,,,,CH3OH,3.0,C9H19NO,1.0,H2O,3.0,,,,,,,,,,,random +,protic-124-maxT-lowconc,,volume,354.63499999999993,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0301408473864664,C4BO8-,0.0301408473864664,,,,,,,,,,,,,CH3OH,3.0,C9H19NO,1.0,H2O,3.0,,,,,,,,,,,random +,protic-124-minT-highconc,,volume,248.73,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.0640602849700702,C4BO8-,0.0640602849700702,,,,,,,,,,,,,CH3OH,3.0,C9H19NO,1.0,H2O,3.0,,,,,,,,,,,random +,protic-124-maxT-highconc,,volume,354.63499999999993,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.0640602849700702,C4BO8-,0.0640602849700702,,,,,,,,,,,,,CH3OH,3.0,C9H19NO,1.0,H2O,3.0,,,,,,,,,,,random +,aprotic-125-minT-lowconc,,volume,184.17,Cs+,0.0452112710796997,,,,,,,,,,,,,,,F2O2P-,0.0226056355398498,F2NO4S2-,0.0226056355398498,,,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,aprotic-125-maxT-lowconc,,volume,320.815,Cs+,0.0452112710796997,,,,,,,,,,,,,,,F2O2P-,0.0226056355398498,F2NO4S2-,0.0226056355398498,,,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,aprotic-125-minT-highconc,,volume,184.17,Cs+,0.0960904274551053,,,,,,,,,,,,,,,F2O2P-,0.0480452137275526,F2NO4S2-,0.0480452137275526,,,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,aprotic-125-maxT-highconc,,volume,320.815,Cs+,0.0960904274551053,,,,,,,,,,,,,,,F2O2P-,0.0480452137275526,F2NO4S2-,0.0480452137275526,,,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,MS-126-minT,,number,1000.0,Al+3,1.0,O2V+,1.0,,,,,,,,,,,,,I-,4.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-126-maxT,,number,1300.0,Al+3,1.0,O2V+,1.0,,,,,,,,,,,,,I-,4.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-127-minT-lowconc,,volume,231.91000000000005,Pt+2,0.0100469491288221,Tl+3,0.0100469491288221,Fe+2,0.0100469491288221,,,,,,,,,,,ClO4-,0.0401877965152886,CF3O3S-,0.0100469491288221,C2H4O2-2,0.0100469491288221,,,,,,,,,,,C5H5N,2.0,CH3OH,1.0,C6H5F,3.0,,,,,,,,,,,random +,aprotic-127-maxT-lowconc,,volume,346.4491666666666,Pt+2,0.0100469491288221,Tl+3,0.0100469491288221,Fe+2,0.0100469491288221,,,,,,,,,,,ClO4-,0.0401877965152886,CF3O3S-,0.0100469491288221,C2H4O2-2,0.0100469491288221,,,,,,,,,,,C5H5N,2.0,CH3OH,1.0,C6H5F,3.0,,,,,,,,,,,random +,aprotic-127-minT-highconc,,volume,231.91000000000005,Pt+2,0.0213534283233567,Tl+3,0.0213534283233567,Fe+2,0.0213534283233567,,,,,,,,,,,ClO4-,0.0854137132934269,CF3O3S-,0.0213534283233567,C2H4O2-2,0.0213534283233567,,,,,,,,,,,C5H5N,2.0,CH3OH,1.0,C6H5F,3.0,,,,,,,,,,,random +,aprotic-127-maxT-highconc,,volume,346.4491666666666,Pt+2,0.0213534283233567,Tl+3,0.0213534283233567,Fe+2,0.0213534283233567,,,,,,,,,,,ClO4-,0.0854137132934269,CF3O3S-,0.0213534283233567,C2H4O2-2,0.0213534283233567,,,,,,,,,,,C5H5N,2.0,CH3OH,1.0,C6H5F,3.0,,,,,,,,,,,random +,aprotic-128-minT-lowconc,,volume,215.96400000000003,O2V+,0.0180845084318799,Be+2,0.0180845084318799,,,,,,,,,,,,,F2O2P-,0.0180845084318799,C4BO8-,0.0180845084318799,AsF6-,0.0180845084318799,,,,,,,,,,,C5H5N,1.0,C3H4O3,1.0,C4H7N,3.0,,,,,,,,,,,random +,aprotic-128-maxT-lowconc,,volume,395.618,O2V+,0.0180845084318799,Be+2,0.0180845084318799,,,,,,,,,,,,,F2O2P-,0.0180845084318799,C4BO8-,0.0180845084318799,AsF6-,0.0180845084318799,,,,,,,,,,,C5H5N,1.0,C3H4O3,1.0,C4H7N,3.0,,,,,,,,,,,random +,aprotic-128-minT-highconc,,volume,215.96400000000003,O2V+,0.0384361709820421,Be+2,0.0384361709820421,,,,,,,,,,,,,F2O2P-,0.0384361709820421,C4BO8-,0.0384361709820421,AsF6-,0.0384361709820421,,,,,,,,,,,C5H5N,1.0,C3H4O3,1.0,C4H7N,3.0,,,,,,,,,,,random +,aprotic-128-maxT-highconc,,volume,395.618,O2V+,0.0384361709820421,Be+2,0.0384361709820421,,,,,,,,,,,,,F2O2P-,0.0384361709820421,C4BO8-,0.0384361709820421,AsF6-,0.0384361709820421,,,,,,,,,,,C5H5N,1.0,C3H4O3,1.0,C4H7N,3.0,,,,,,,,,,,random +,aprotic-129-minT-lowconc,,volume,254.8,Zn+2,0.0090422542159399,K+,0.0361690168637598,Be+2,0.0090422542159399,,,,,,,,,,,O4S-2,0.0361690168637598,,,,,,,,,,,,,,,C2H3N,1.0,C4H5N,2.0,,,,,,,,,,,,,random +,aprotic-129-maxT-lowconc,,volume,368.2833333333333,Zn+2,0.0090422542159399,K+,0.0361690168637598,Be+2,0.0090422542159399,,,,,,,,,,,O4S-2,0.0361690168637598,,,,,,,,,,,,,,,C2H3N,1.0,C4H5N,2.0,,,,,,,,,,,,,random +,aprotic-129-minT-highconc,,volume,254.8,Zn+2,0.019218085491021,K+,0.0768723419640842,Be+2,0.019218085491021,,,,,,,,,,,O4S-2,0.0768723419640842,,,,,,,,,,,,,,,C2H3N,1.0,C4H5N,2.0,,,,,,,,,,,,,random +,aprotic-129-maxT-highconc,,volume,368.2833333333333,Zn+2,0.019218085491021,K+,0.0768723419640842,Be+2,0.019218085491021,,,,,,,,,,,O4S-2,0.0768723419640842,,,,,,,,,,,,,,,C2H3N,1.0,C4H5N,2.0,,,,,,,,,,,,,random +,aprotic-130-minT-lowconc,,volume,190.68,V+2,0.0100469491288221,H4N+,0.0100469491288221,Y+3,0.0100469491288221,,,,,,,,,,,C4BO8-,0.0602816947729329,,,,,,,,,,,,,,,C4H8O,3.0,C5H5N,1.0,,,,,,,,,,,,,random +,aprotic-130-maxT-lowconc,,volume,333.735,V+2,0.0100469491288221,H4N+,0.0100469491288221,Y+3,0.0100469491288221,,,,,,,,,,,C4BO8-,0.0602816947729329,,,,,,,,,,,,,,,C4H8O,3.0,C5H5N,1.0,,,,,,,,,,,,,random +,aprotic-130-minT-highconc,,volume,190.68,V+2,0.0213534283233567,H4N+,0.0213534283233567,Y+3,0.0213534283233567,,,,,,,,,,,C4BO8-,0.1281205699401404,,,,,,,,,,,,,,,C4H8O,3.0,C5H5N,1.0,,,,,,,,,,,,,random +,aprotic-130-maxT-highconc,,volume,333.735,V+2,0.0213534283233567,H4N+,0.0213534283233567,Y+3,0.0213534283233567,,,,,,,,,,,C4BO8-,0.1281205699401404,,,,,,,,,,,,,,,C4H8O,3.0,C5H5N,1.0,,,,,,,,,,,,,random +,MS-131-minT,,number,1000.0,Na+,3.0,,,,,,,,,,,,,,,ClO4-,1.0,CO3-2,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-131-maxT,,number,1300.0,Na+,3.0,,,,,,,,,,,,,,,ClO4-,1.0,CO3-2,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-132-minT-lowconc,,volume,328.65000000000003,Ni+2,0.0180845084318799,In+3,0.0180845084318799,,,,,,,,,,,,,CO3-2,0.0180845084318799,NO3-,0.0180845084318799,C6H2O4-2,0.0180845084318799,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,protic-132-maxT-lowconc,,volume,456.95,Ni+2,0.0180845084318799,In+3,0.0180845084318799,,,,,,,,,,,,,CO3-2,0.0180845084318799,NO3-,0.0180845084318799,C6H2O4-2,0.0180845084318799,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,protic-132-minT-highconc,,volume,328.65000000000003,Ni+2,0.0384361709820421,In+3,0.0384361709820421,,,,,,,,,,,,,CO3-2,0.0384361709820421,NO3-,0.0384361709820421,C6H2O4-2,0.0384361709820421,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,protic-132-maxT-highconc,,volume,456.95,Ni+2,0.0384361709820421,In+3,0.0384361709820421,,,,,,,,,,,,,CO3-2,0.0384361709820421,NO3-,0.0384361709820421,C6H2O4-2,0.0384361709820421,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,IL-133-minT-lowconc,,volume,300.0,Cs+,0.0904225421593995,Al+3,0.0904225421593995,,,,,,,,,,,,,C2F6NO4S2-,0.3616901686375986,,,,,,,,,,,,,,,C4H12NO+,1,C2H3O2-,1,,,,,,,,,,,,,random +,IL-133-maxT-lowconc,,volume,400.0,Cs+,0.0904225421593995,Al+3,0.0904225421593995,,,,,,,,,,,,,C2F6NO4S2-,0.3616901686375986,,,,,,,,,,,,,,,C4H12NO+,1,C2H3O2-,1,,,,,,,,,,,,,random +,IL-133-minT-highconc,,volume,300.0,Cs+,0.1921808549102106,Al+3,0.1921808549102106,,,,,,,,,,,,,C2F6NO4S2-,0.7687234196408439,,,,,,,,,,,,,,,C4H12NO+,1,C2H3O2-,1,,,,,,,,,,,,,random +,IL-133-maxT-highconc,,volume,400.0,Cs+,0.1921808549102106,Al+3,0.1921808549102106,,,,,,,,,,,,,C2F6NO4S2-,0.7687234196408439,,,,,,,,,,,,,,,C4H12NO+,1,C2H3O2-,1,,,,,,,,,,,,,random +,aprotic-134-minT-lowconc,,volume,288.54,Hf+4,0.0226056355398498,,,,,,,,,,,,,,,C9H18NO-,0.0226056355398498,F-,0.0226056355398498,C6H2O4-2,0.0226056355398498,,,,,,,,,,,C3H7NO-methyl,1.0,C4H8O3,1.0,C4H8O2S,3.0,,,,,,,,,,,random +,aprotic-134-maxT-lowconc,,volume,471.2,Hf+4,0.0226056355398498,,,,,,,,,,,,,,,C9H18NO-,0.0226056355398498,F-,0.0226056355398498,C6H2O4-2,0.0226056355398498,,,,,,,,,,,C3H7NO-methyl,1.0,C4H8O3,1.0,C4H8O2S,3.0,,,,,,,,,,,random +,aprotic-134-minT-highconc,,volume,288.54,Hf+4,0.0480452137275526,,,,,,,,,,,,,,,C9H18NO-,0.0480452137275526,F-,0.0480452137275526,C6H2O4-2,0.0480452137275526,,,,,,,,,,,C3H7NO-methyl,1.0,C4H8O3,1.0,C4H8O2S,3.0,,,,,,,,,,,random +,aprotic-134-maxT-highconc,,volume,471.2,Hf+4,0.0480452137275526,,,,,,,,,,,,,,,C9H18NO-,0.0480452137275526,F-,0.0480452137275526,C6H2O4-2,0.0480452137275526,,,,,,,,,,,C3H7NO-methyl,1.0,C4H8O3,1.0,C4H8O2S,3.0,,,,,,,,,,,random +,aprotic-135-minT-lowconc,,volume,256.2,Fe+3,0.0301408473864664,,,,,,,,,,,,,,,C2H5O-,0.0301408473864664,CO3-2,0.0301408473864664,,,,,,,,,,,,,CH3NO2,1.0,,,,,,,,,,,,,,,random +,aprotic-135-maxT-lowconc,,volume,355.48999999999995,Fe+3,0.0301408473864664,,,,,,,,,,,,,,,C2H5O-,0.0301408473864664,CO3-2,0.0301408473864664,,,,,,,,,,,,,CH3NO2,1.0,,,,,,,,,,,,,,,random +,aprotic-135-minT-highconc,,volume,256.2,Fe+3,0.0640602849700702,,,,,,,,,,,,,,,C2H5O-,0.0640602849700702,CO3-2,0.0640602849700702,,,,,,,,,,,,,CH3NO2,1.0,,,,,,,,,,,,,,,random +,aprotic-135-maxT-highconc,,volume,355.48999999999995,Fe+3,0.0640602849700702,,,,,,,,,,,,,,,C2H5O-,0.0640602849700702,CO3-2,0.0640602849700702,,,,,,,,,,,,,CH3NO2,1.0,,,,,,,,,,,,,,,random +,protic-136-minT-lowconc,,volume,316.48312500000003,Pt+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0602816947729329,,,,,,,,,,,,,,,CH4N2O,2.0,C2H6O2,3.0,H2O,3.0,,,,,,,,,,,random +,protic-136-maxT-lowconc,,volume,408.013125,Pt+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0602816947729329,,,,,,,,,,,,,,,CH4N2O,2.0,C2H6O2,3.0,H2O,3.0,,,,,,,,,,,random +,protic-136-minT-highconc,,volume,316.48312500000003,Pt+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.1281205699401404,,,,,,,,,,,,,,,CH4N2O,2.0,C2H6O2,3.0,H2O,3.0,,,,,,,,,,,random +,protic-136-maxT-highconc,,volume,408.013125,Pt+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.1281205699401404,,,,,,,,,,,,,,,CH4N2O,2.0,C2H6O2,3.0,H2O,3.0,,,,,,,,,,,random +,aq-137-minT-lowconc,,volume,286.65000000000003,Ni+2,0.0301408473864664,,,,,,,,,,,,,,,BH4-,0.0602816947729329,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-137-maxT-lowconc,,volume,354.35,Ni+2,0.0301408473864664,,,,,,,,,,,,,,,BH4-,0.0602816947729329,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-137-minT-highconc,,volume,286.65000000000003,Ni+2,0.0640602849700702,,,,,,,,,,,,,,,BH4-,0.1281205699401404,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-137-maxT-highconc,,volume,354.35,Ni+2,0.0640602849700702,,,,,,,,,,,,,,,BH4-,0.1281205699401404,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-138-minT-lowconc,,volume,286.65000000000003,Al+3,0.0226056355398498,,,,,,,,,,,,,,,AsF6-,0.0452112710796997,BH4-,0.0226056355398498,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-138-maxT-lowconc,,volume,354.35,Al+3,0.0226056355398498,,,,,,,,,,,,,,,AsF6-,0.0452112710796997,BH4-,0.0226056355398498,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-138-minT-highconc,,volume,286.65000000000003,Al+3,0.0480452137275526,,,,,,,,,,,,,,,AsF6-,0.0960904274551053,BH4-,0.0480452137275526,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-138-maxT-highconc,,volume,354.35,Al+3,0.0480452137275526,,,,,,,,,,,,,,,AsF6-,0.0960904274551053,BH4-,0.0480452137275526,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aprotic-139-minT-lowconc,,volume,184.17,Fe+3,0.0361690168637598,,,,,,,,,,,,,,,O4S-2,0.0542535252956397,,,,,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,aprotic-139-maxT-lowconc,,volume,320.815,Fe+3,0.0361690168637598,,,,,,,,,,,,,,,O4S-2,0.0542535252956397,,,,,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,aprotic-139-minT-highconc,,volume,184.17,Fe+3,0.0768723419640842,,,,,,,,,,,,,,,O4S-2,0.1153085129461263,,,,,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,aprotic-139-maxT-highconc,,volume,320.815,Fe+3,0.0768723419640842,,,,,,,,,,,,,,,O4S-2,0.1153085129461263,,,,,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,aprotic-140-minT-lowconc,,volume,292.6021875,Al+3,0.0226056355398498,,,,,,,,,,,,,,,F2NO4S2-,0.0226056355398498,F-,0.0226056355398498,ClO4-,0.0226056355398498,,,,,,,,,,,CHBr3,3.0,C6H18N3OP,2.0,C3H6O3,3.0,,,,,,,,,,,random +,aprotic-140-maxT-lowconc,,volume,399.771875,Al+3,0.0226056355398498,,,,,,,,,,,,,,,F2NO4S2-,0.0226056355398498,F-,0.0226056355398498,ClO4-,0.0226056355398498,,,,,,,,,,,CHBr3,3.0,C6H18N3OP,2.0,C3H6O3,3.0,,,,,,,,,,,random +,aprotic-140-minT-highconc,,volume,292.6021875,Al+3,0.0480452137275526,,,,,,,,,,,,,,,F2NO4S2-,0.0480452137275526,F-,0.0480452137275526,ClO4-,0.0480452137275526,,,,,,,,,,,CHBr3,3.0,C6H18N3OP,2.0,C3H6O3,3.0,,,,,,,,,,,random +,aprotic-140-maxT-highconc,,volume,399.771875,Al+3,0.0480452137275526,,,,,,,,,,,,,,,F2NO4S2-,0.0480452137275526,F-,0.0480452137275526,ClO4-,0.0480452137275526,,,,,,,,,,,CHBr3,3.0,C6H18N3OP,2.0,C3H6O3,3.0,,,,,,,,,,,random +,protic-141-minT-lowconc,,volume,262.3775,Mn+2,0.0100469491288221,H4N+,0.0100469491288221,In+3,0.0100469491288221,,,,,,,,,,,Br-,0.0602816947729329,,,,,,,,,,,,,,,C4H11NO,2.0,H2O,1.0,C2H6O2,3.0,,,,,,,,,,,random +,protic-141-maxT-lowconc,,volume,400.88416666666666,Mn+2,0.0100469491288221,H4N+,0.0100469491288221,In+3,0.0100469491288221,,,,,,,,,,,Br-,0.0602816947729329,,,,,,,,,,,,,,,C4H11NO,2.0,H2O,1.0,C2H6O2,3.0,,,,,,,,,,,random +,protic-141-minT-highconc,,volume,262.3775,Mn+2,0.0213534283233567,H4N+,0.0213534283233567,In+3,0.0213534283233567,,,,,,,,,,,Br-,0.1281205699401404,,,,,,,,,,,,,,,C4H11NO,2.0,H2O,1.0,C2H6O2,3.0,,,,,,,,,,,random +,protic-141-maxT-highconc,,volume,400.88416666666666,Mn+2,0.0213534283233567,H4N+,0.0213534283233567,In+3,0.0213534283233567,,,,,,,,,,,Br-,0.1281205699401404,,,,,,,,,,,,,,,C4H11NO,2.0,H2O,1.0,C2H6O2,3.0,,,,,,,,,,,random +,IL-142-minT-lowconc,,volume,300.0,Pb+2,0.0904225421593995,Cr+2,0.0904225421593995,Cu+2,0.0904225421593995,,,,,,,,,,,NO3-,0.5425352529563998,,,,,,,,,,,,,,,C9H18NO+,1,C12H14N2+2,1,C6H11N2+,1,C2H3O2-,4,,,,,,,,,random +,IL-142-maxT-lowconc,,volume,400.0,Pb+2,0.0904225421593995,Cr+2,0.0904225421593995,Cu+2,0.0904225421593995,,,,,,,,,,,NO3-,0.5425352529563998,,,,,,,,,,,,,,,C9H18NO+,1,C12H14N2+2,1,C6H11N2+,1,C2H3O2-,4,,,,,,,,,random +,IL-142-minT-highconc,,volume,300.0,Pb+2,0.1921808549102106,Cr+2,0.1921808549102106,Cu+2,0.1921808549102106,,,,,,,,,,,NO3-,1.1530851294612696,,,,,,,,,,,,,,,C9H18NO+,1,C12H14N2+2,1,C6H11N2+,1,C2H3O2-,4,,,,,,,,,random +,IL-142-maxT-highconc,,volume,400.0,Pb+2,0.1921808549102106,Cr+2,0.1921808549102106,Cu+2,0.1921808549102106,,,,,,,,,,,NO3-,1.1530851294612696,,,,,,,,,,,,,,,C9H18NO+,1,C12H14N2+2,1,C6H11N2+,1,C2H3O2-,4,,,,,,,,,random +,protic-143-minT-lowconc,,volume,288.225,Rb+,0.0678169066195496,,,,,,,,,,,,,,,O4P-3,0.0226056355398498,,,,,,,,,,,,,,,C9H19NO,3.0,C2H6O,1.0,,,,,,,,,,,,,random +,protic-143-maxT-lowconc,,volume,426.075,Rb+,0.0678169066195496,,,,,,,,,,,,,,,O4P-3,0.0226056355398498,,,,,,,,,,,,,,,C9H19NO,3.0,C2H6O,1.0,,,,,,,,,,,,,random +,protic-143-minT-highconc,,volume,288.225,Rb+,0.1441356411826579,,,,,,,,,,,,,,,O4P-3,0.0480452137275526,,,,,,,,,,,,,,,C9H19NO,3.0,C2H6O,1.0,,,,,,,,,,,,,random +,protic-143-maxT-highconc,,volume,426.075,Rb+,0.1441356411826579,,,,,,,,,,,,,,,O4P-3,0.0480452137275526,,,,,,,,,,,,,,,C9H19NO,3.0,C2H6O,1.0,,,,,,,,,,,,,random +,protic-144-minT-lowconc,,volume,216.5625,O2V+,0.038752518068314,H4N+,0.0129175060227713,,,,,,,,,,,,,ClO4-,0.0129175060227713,CO3-2,0.0129175060227713,C2F6NO4S2-,0.0129175060227713,,,,,,,,,,,H2O,1.0,C3H8O,3.0,,,,,,,,,,,,,random +,protic-144-maxT-lowconc,,volume,341.95250000000004,O2V+,0.038752518068314,H4N+,0.0129175060227713,,,,,,,,,,,,,ClO4-,0.0129175060227713,CO3-2,0.0129175060227713,C2F6NO4S2-,0.0129175060227713,,,,,,,,,,,H2O,1.0,C3H8O,3.0,,,,,,,,,,,,,random +,protic-144-minT-highconc,,volume,216.5625,O2V+,0.0823632235329474,H4N+,0.0274544078443158,,,,,,,,,,,,,ClO4-,0.0274544078443158,CO3-2,0.0274544078443158,C2F6NO4S2-,0.0274544078443158,,,,,,,,,,,H2O,1.0,C3H8O,3.0,,,,,,,,,,,,,random +,protic-144-maxT-highconc,,volume,341.95250000000004,O2V+,0.0823632235329474,H4N+,0.0274544078443158,,,,,,,,,,,,,ClO4-,0.0274544078443158,CO3-2,0.0274544078443158,C2F6NO4S2-,0.0274544078443158,,,,,,,,,,,H2O,1.0,C3H8O,3.0,,,,,,,,,,,,,random +,aprotic-145-minT-lowconc,,volume,221.1825,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,NO3-,0.0301408473864664,OH-,0.0301408473864664,,,,,,,,,,,,,C6H15N,1.0,C3H8O3S,1.0,,,,,,,,,,,,,random +,aprotic-145-maxT-lowconc,,volume,374.775,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,NO3-,0.0301408473864664,OH-,0.0301408473864664,,,,,,,,,,,,,C6H15N,1.0,C3H8O3S,1.0,,,,,,,,,,,,,random +,aprotic-145-minT-highconc,,volume,221.1825,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,NO3-,0.0640602849700702,OH-,0.0640602849700702,,,,,,,,,,,,,C6H15N,1.0,C3H8O3S,1.0,,,,,,,,,,,,,random +,aprotic-145-maxT-highconc,,volume,374.775,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,NO3-,0.0640602849700702,OH-,0.0640602849700702,,,,,,,,,,,,,C6H15N,1.0,C3H8O3S,1.0,,,,,,,,,,,,,random +,aprotic-146-minT-lowconc,,volume,246.75,Pb+2,0.0075352118466166,K+,0.0376760592330831,V+3,0.0075352118466166,,,,,,,,,,,C2H4O2-2,0.0376760592330831,,,,,,,,,,,,,,,C4H5F3O2,2.0,,,,,,,,,,,,,,,random +,aprotic-146-maxT-lowconc,,volume,332.5,Pb+2,0.0075352118466166,K+,0.0376760592330831,V+3,0.0075352118466166,,,,,,,,,,,C2H4O2-2,0.0376760592330831,,,,,,,,,,,,,,,C4H5F3O2,2.0,,,,,,,,,,,,,,,random +,aprotic-146-minT-highconc,,volume,246.75,Pb+2,0.0160150712425175,K+,0.0800753562125877,V+3,0.0160150712425175,,,,,,,,,,,C2H4O2-2,0.0800753562125877,,,,,,,,,,,,,,,C4H5F3O2,2.0,,,,,,,,,,,,,,,random +,aprotic-146-maxT-highconc,,volume,332.5,Pb+2,0.0160150712425175,K+,0.0800753562125877,V+3,0.0160150712425175,,,,,,,,,,,C2H4O2-2,0.0800753562125877,,,,,,,,,,,,,,,C4H5F3O2,2.0,,,,,,,,,,,,,,,random +,protic-147-minT-lowconc,,volume,347.2,Li+,0.0516700240910854,,,,,,,,,,,,,,,C6H2O4-2,0.0129175060227713,C2H3O2-,0.0129175060227713,C3H7O-,0.0129175060227713,,,,,,,,,,,CH4N2O,1.0,C9H19NO,1.0,H2O,1.0,,,,,,,,,,,random +,protic-147-maxT-lowconc,,volume,413.88333333333327,Li+,0.0516700240910854,,,,,,,,,,,,,,,C6H2O4-2,0.0129175060227713,C2H3O2-,0.0129175060227713,C3H7O-,0.0129175060227713,,,,,,,,,,,CH4N2O,1.0,C9H19NO,1.0,H2O,1.0,,,,,,,,,,,random +,protic-147-minT-highconc,,volume,347.2,Li+,0.1098176313772632,,,,,,,,,,,,,,,C6H2O4-2,0.0274544078443158,C2H3O2-,0.0274544078443158,C3H7O-,0.0274544078443158,,,,,,,,,,,CH4N2O,1.0,C9H19NO,1.0,H2O,1.0,,,,,,,,,,,random +,protic-147-maxT-highconc,,volume,413.88333333333327,Li+,0.1098176313772632,,,,,,,,,,,,,,,C6H2O4-2,0.0274544078443158,C2H3O2-,0.0274544078443158,C3H7O-,0.0274544078443158,,,,,,,,,,,CH4N2O,1.0,C9H19NO,1.0,H2O,1.0,,,,,,,,,,,random +,MS-148-minT,,number,1000.0,Y+3,1.0,Hf+4,1.0,In+3,1.0,,,,,,,,,,,I-,10.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-148-maxT,,number,1300.0,Y+3,1.0,Hf+4,1.0,In+3,1.0,,,,,,,,,,,I-,10.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-149-minT,,number,1000.0,V+2,2.0,Cu+2,1.0,,,,,,,,,,,,,CO3-2,1.0,O4P-3,1.0,NO3-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-149-maxT,,number,1300.0,V+2,2.0,Cu+2,1.0,,,,,,,,,,,,,CO3-2,1.0,O4P-3,1.0,NO3-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aq-150-minT-lowconc,,volume,286.65000000000003,Fe+2,0.0347779008305382,,,,,,,,,,,,,,,O4P-3,0.0069555801661076,I-,0.0347779008305382,C2H3O2-,0.0139111603322153,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-150-maxT-lowconc,,volume,354.35,Fe+2,0.0347779008305382,,,,,,,,,,,,,,,O4P-3,0.0069555801661076,I-,0.0347779008305382,C2H3O2-,0.0139111603322153,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-150-minT-highconc,,volume,286.65000000000003,Fe+2,0.073915713427004,,,,,,,,,,,,,,,O4P-3,0.0147831426854008,I-,0.073915713427004,C2H3O2-,0.0295662853708016,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-150-maxT-highconc,,volume,354.35,Fe+2,0.073915713427004,,,,,,,,,,,,,,,O4P-3,0.0147831426854008,I-,0.073915713427004,C2H3O2-,0.0295662853708016,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-151-minT-lowconc,,volume,218.4,Cr+2,0.0129175060227713,V+2,0.0129175060227713,O2V+,0.0129175060227713,,,,,,,,,,,C2F6NO4S2-,0.0258350120455427,Br-,0.0129175060227713,C2H4O2-2,0.0129175060227713,,,,,,,,,,,C6H15NO2,1.0,C4H11NO,3.0,C2H6O,1.0,,,,,,,,,,,random +,protic-151-maxT-lowconc,,volume,364.04,Cr+2,0.0129175060227713,V+2,0.0129175060227713,O2V+,0.0129175060227713,,,,,,,,,,,C2F6NO4S2-,0.0258350120455427,Br-,0.0129175060227713,C2H4O2-2,0.0129175060227713,,,,,,,,,,,C6H15NO2,1.0,C4H11NO,3.0,C2H6O,1.0,,,,,,,,,,,random +,protic-151-minT-highconc,,volume,218.4,Cr+2,0.0274544078443158,V+2,0.0274544078443158,O2V+,0.0274544078443158,,,,,,,,,,,C2F6NO4S2-,0.0549088156886316,Br-,0.0274544078443158,C2H4O2-2,0.0274544078443158,,,,,,,,,,,C6H15NO2,1.0,C4H11NO,3.0,C2H6O,1.0,,,,,,,,,,,random +,protic-151-maxT-highconc,,volume,364.04,Cr+2,0.0274544078443158,V+2,0.0274544078443158,O2V+,0.0274544078443158,,,,,,,,,,,C2F6NO4S2-,0.0549088156886316,Br-,0.0274544078443158,C2H4O2-2,0.0274544078443158,,,,,,,,,,,C6H15NO2,1.0,C4H11NO,3.0,C2H6O,1.0,,,,,,,,,,,random +,aprotic-152-minT-lowconc,,volume,239.96700000000004,Mn+2,0.0150704236932332,V+2,0.0150704236932332,,,,,,,,,,,,,C4BO8-,0.0602816947729329,,,,,,,,,,,,,,,CH2Cl2,1.0,C4H8O3,3.0,C4H8O2,1.0,,,,,,,,,,,random +,aprotic-152-maxT-lowconc,,volume,342.513,Mn+2,0.0150704236932332,V+2,0.0150704236932332,,,,,,,,,,,,,C4BO8-,0.0602816947729329,,,,,,,,,,,,,,,CH2Cl2,1.0,C4H8O3,3.0,C4H8O2,1.0,,,,,,,,,,,random +,aprotic-152-minT-highconc,,volume,239.96700000000004,Mn+2,0.0320301424850351,V+2,0.0320301424850351,,,,,,,,,,,,,C4BO8-,0.1281205699401404,,,,,,,,,,,,,,,CH2Cl2,1.0,C4H8O3,3.0,C4H8O2,1.0,,,,,,,,,,,random +,aprotic-152-maxT-highconc,,volume,342.513,Mn+2,0.0320301424850351,V+2,0.0320301424850351,,,,,,,,,,,,,C4BO8-,0.1281205699401404,,,,,,,,,,,,,,,CH2Cl2,1.0,C4H8O3,3.0,C4H8O2,1.0,,,,,,,,,,,random +,aprotic-153-minT-lowconc,,volume,243.8625,OV+2,0.0150704236932332,Zn+2,0.0150704236932332,,,,,,,,,,,,,C2F6NO4S2-,0.0602816947729329,,,,,,,,,,,,,,,C4H10O2,1.0,C2H4Cl2-ethane,3.0,,,,,,,,,,,,,random +,aprotic-153-maxT-lowconc,,volume,338.675,OV+2,0.0150704236932332,Zn+2,0.0150704236932332,,,,,,,,,,,,,C2F6NO4S2-,0.0602816947729329,,,,,,,,,,,,,,,C4H10O2,1.0,C2H4Cl2-ethane,3.0,,,,,,,,,,,,,random +,aprotic-153-minT-highconc,,volume,243.8625,OV+2,0.0320301424850351,Zn+2,0.0320301424850351,,,,,,,,,,,,,C2F6NO4S2-,0.1281205699401404,,,,,,,,,,,,,,,C4H10O2,1.0,C2H4Cl2-ethane,3.0,,,,,,,,,,,,,random +,aprotic-153-maxT-highconc,,volume,338.675,OV+2,0.0320301424850351,Zn+2,0.0320301424850351,,,,,,,,,,,,,C2F6NO4S2-,0.1281205699401404,,,,,,,,,,,,,,,C4H10O2,1.0,C2H4Cl2-ethane,3.0,,,,,,,,,,,,,random +,aprotic-154-minT-lowconc,,volume,232.05,V+2,0.0180845084318799,Ti+,0.0180845084318799,,,,,,,,,,,,,C2H3O2-,0.0180845084318799,C2H5O-,0.0180845084318799,CF3O3S-,0.0180845084318799,,,,,,,,,,,C3H7NO-methyl,1.0,C4H6O2,1.0,,,,,,,,,,,,,random +,aprotic-154-maxT-lowconc,,volume,428.925,V+2,0.0180845084318799,Ti+,0.0180845084318799,,,,,,,,,,,,,C2H3O2-,0.0180845084318799,C2H5O-,0.0180845084318799,CF3O3S-,0.0180845084318799,,,,,,,,,,,C3H7NO-methyl,1.0,C4H6O2,1.0,,,,,,,,,,,,,random +,aprotic-154-minT-highconc,,volume,232.05,V+2,0.0384361709820421,Ti+,0.0384361709820421,,,,,,,,,,,,,C2H3O2-,0.0384361709820421,C2H5O-,0.0384361709820421,CF3O3S-,0.0384361709820421,,,,,,,,,,,C3H7NO-methyl,1.0,C4H6O2,1.0,,,,,,,,,,,,,random +,aprotic-154-maxT-highconc,,volume,428.925,V+2,0.0384361709820421,Ti+,0.0384361709820421,,,,,,,,,,,,,C2H3O2-,0.0384361709820421,C2H5O-,0.0384361709820421,CF3O3S-,0.0384361709820421,,,,,,,,,,,C3H7NO-methyl,1.0,C4H6O2,1.0,,,,,,,,,,,,,random +,IL-155-minT-lowconc,,volume,300.0,Cs+,0.0129175060227713,Co+2,0.0129175060227713,Pt+2,0.0129175060227713,,,,,,,,,,,F6P-,0.038752518068314,C2H4O2-2,0.0129175060227713,,,,,,,,,,,,,C6H11N2+,1.0,C6H15NO2+,1.0,F2NO4S2-,1.0,BF4-,1.0,,,,,,,,,random +,IL-155-maxT-lowconc,,volume,400.0,Cs+,0.0129175060227713,Co+2,0.0129175060227713,Pt+2,0.0129175060227713,,,,,,,,,,,F6P-,0.038752518068314,C2H4O2-2,0.0129175060227713,,,,,,,,,,,,,C6H11N2+,1.0,C6H15NO2+,1.0,F2NO4S2-,1.0,BF4-,1.0,,,,,,,,,random +,IL-155-minT-highconc,,volume,300.0,Cs+,0.0274544078443158,Co+2,0.0274544078443158,Pt+2,0.0274544078443158,,,,,,,,,,,F6P-,0.0823632235329474,C2H4O2-2,0.0274544078443158,,,,,,,,,,,,,C6H11N2+,1.0,C6H15NO2+,1.0,F2NO4S2-,1.0,BF4-,1.0,,,,,,,,,random +,IL-155-maxT-highconc,,volume,400.0,Cs+,0.0274544078443158,Co+2,0.0274544078443158,Pt+2,0.0274544078443158,,,,,,,,,,,F6P-,0.0823632235329474,C2H4O2-2,0.0274544078443158,,,,,,,,,,,,,C6H11N2+,1.0,C6H15NO2+,1.0,F2NO4S2-,1.0,BF4-,1.0,,,,,,,,,random +,protic-156-minT-lowconc,,volume,328.65000000000003,Be+2,0.0129175060227713,O2V+,0.0129175060227713,Cu+2,0.0129175060227713,,,,,,,,,,,CF3O3S-,0.038752518068314,O4S-2,0.0129175060227713,,,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,protic-156-maxT-lowconc,,volume,456.95,Be+2,0.0129175060227713,O2V+,0.0129175060227713,Cu+2,0.0129175060227713,,,,,,,,,,,CF3O3S-,0.038752518068314,O4S-2,0.0129175060227713,,,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,protic-156-minT-highconc,,volume,328.65000000000003,Be+2,0.0274544078443158,O2V+,0.0274544078443158,Cu+2,0.0274544078443158,,,,,,,,,,,CF3O3S-,0.0823632235329474,O4S-2,0.0274544078443158,,,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,protic-156-maxT-highconc,,volume,456.95,Be+2,0.0274544078443158,O2V+,0.0274544078443158,Cu+2,0.0274544078443158,,,,,,,,,,,CF3O3S-,0.0823632235329474,O4S-2,0.0274544078443158,,,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,aq-157-minT-lowconc,,volume,286.65000000000003,Ba+2,0.0090422542159399,Fe+3,0.0090422542159399,Co+2,0.0090422542159399,,,,,,,,,,,Br-,0.0452112710796997,AsF6-,0.0090422542159399,OH-,0.0090422542159399,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-157-maxT-lowconc,,volume,354.35,Ba+2,0.0090422542159399,Fe+3,0.0090422542159399,Co+2,0.0090422542159399,,,,,,,,,,,Br-,0.0452112710796997,AsF6-,0.0090422542159399,OH-,0.0090422542159399,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-157-minT-highconc,,volume,286.65000000000003,Ba+2,0.019218085491021,Fe+3,0.019218085491021,Co+2,0.019218085491021,,,,,,,,,,,Br-,0.0960904274551053,AsF6-,0.019218085491021,OH-,0.019218085491021,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-157-maxT-highconc,,volume,354.35,Ba+2,0.019218085491021,Fe+3,0.019218085491021,Co+2,0.019218085491021,,,,,,,,,,,Br-,0.0960904274551053,AsF6-,0.019218085491021,OH-,0.019218085491021,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aprotic-158-minT-lowconc,,volume,224.448,OV+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,,,F-,0.0301408473864664,CH3O-,0.0150704236932332,CF3O3S-,0.0150704236932332,,,,,,,,,,,C4H8O2,2.0,C4H6O2,3.0,,,,,,,,,,,,,random +,aprotic-158-maxT-lowconc,,volume,404.928,OV+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,,,F-,0.0301408473864664,CH3O-,0.0150704236932332,CF3O3S-,0.0150704236932332,,,,,,,,,,,C4H8O2,2.0,C4H6O2,3.0,,,,,,,,,,,,,random +,aprotic-158-minT-highconc,,volume,224.448,OV+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,,,F-,0.0640602849700702,CH3O-,0.0320301424850351,CF3O3S-,0.0320301424850351,,,,,,,,,,,C4H8O2,2.0,C4H6O2,3.0,,,,,,,,,,,,,random +,aprotic-158-maxT-highconc,,volume,404.928,OV+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,,,F-,0.0640602849700702,CH3O-,0.0320301424850351,CF3O3S-,0.0320301424850351,,,,,,,,,,,C4H8O2,2.0,C4H6O2,3.0,,,,,,,,,,,,,random +,protic-159-minT-lowconc,,volume,246.87,In+3,0.0129175060227713,Cr+2,0.0129175060227713,,,,,,,,,,,,,I-,0.0516700240910854,F-,0.0129175060227713,,,,,,,,,,,,,C9H19NO,2.0,C4H11NO,3.0,CH3OH,2.0,,,,,,,,,,,random +,protic-159-maxT-lowconc,,volume,374.4899999999999,In+3,0.0129175060227713,Cr+2,0.0129175060227713,,,,,,,,,,,,,I-,0.0516700240910854,F-,0.0129175060227713,,,,,,,,,,,,,C9H19NO,2.0,C4H11NO,3.0,CH3OH,2.0,,,,,,,,,,,random +,protic-159-minT-highconc,,volume,246.87,In+3,0.0274544078443158,Cr+2,0.0274544078443158,,,,,,,,,,,,,I-,0.1098176313772632,F-,0.0274544078443158,,,,,,,,,,,,,C9H19NO,2.0,C4H11NO,3.0,CH3OH,2.0,,,,,,,,,,,random +,protic-159-maxT-highconc,,volume,374.4899999999999,In+3,0.0274544078443158,Cr+2,0.0274544078443158,,,,,,,,,,,,,I-,0.1098176313772632,F-,0.0274544078443158,,,,,,,,,,,,,C9H19NO,2.0,C4H11NO,3.0,CH3OH,2.0,,,,,,,,,,,random +,protic-160-minT-lowconc,,volume,193.2,V+2,0.0301408473864664,,,,,,,,,,,,,,,OH-,0.0301408473864664,BF4-,0.0301408473864664,,,,,,,,,,,,,C3H8O,2.0,,,,,,,,,,,,,,,random +,protic-160-maxT-lowconc,,volume,337.82,V+2,0.0301408473864664,,,,,,,,,,,,,,,OH-,0.0301408473864664,BF4-,0.0301408473864664,,,,,,,,,,,,,C3H8O,2.0,,,,,,,,,,,,,,,random +,protic-160-minT-highconc,,volume,193.2,V+2,0.0640602849700702,,,,,,,,,,,,,,,OH-,0.0640602849700702,BF4-,0.0640602849700702,,,,,,,,,,,,,C3H8O,2.0,,,,,,,,,,,,,,,random +,protic-160-maxT-highconc,,volume,337.82,V+2,0.0640602849700702,,,,,,,,,,,,,,,OH-,0.0640602849700702,BF4-,0.0640602849700702,,,,,,,,,,,,,C3H8O,2.0,,,,,,,,,,,,,,,random +,protic-161-minT-lowconc,,volume,278.11875000000003,OV+2,0.0150704236932332,Mg+2,0.0150704236932332,,,,,,,,,,,,,C2H5O-,0.0301408473864664,C2F6NO4S2-,0.0150704236932332,Cl-,0.0150704236932332,,,,,,,,,,,CH4N2O,3.0,C2H6O,3.0,C6H15NO2,2.0,,,,,,,,,,,random +,protic-161-maxT-lowconc,,volume,391.6375,OV+2,0.0150704236932332,Mg+2,0.0150704236932332,,,,,,,,,,,,,C2H5O-,0.0301408473864664,C2F6NO4S2-,0.0150704236932332,Cl-,0.0150704236932332,,,,,,,,,,,CH4N2O,3.0,C2H6O,3.0,C6H15NO2,2.0,,,,,,,,,,,random +,protic-161-minT-highconc,,volume,278.11875000000003,OV+2,0.0320301424850351,Mg+2,0.0320301424850351,,,,,,,,,,,,,C2H5O-,0.0640602849700702,C2F6NO4S2-,0.0320301424850351,Cl-,0.0320301424850351,,,,,,,,,,,CH4N2O,3.0,C2H6O,3.0,C6H15NO2,2.0,,,,,,,,,,,random +,protic-161-maxT-highconc,,volume,391.6375,OV+2,0.0320301424850351,Mg+2,0.0320301424850351,,,,,,,,,,,,,C2H5O-,0.0640602849700702,C2F6NO4S2-,0.0320301424850351,Cl-,0.0320301424850351,,,,,,,,,,,CH4N2O,3.0,C2H6O,3.0,C6H15NO2,2.0,,,,,,,,,,,random +,protic-162-minT-lowconc,,volume,222.6,In+3,0.0113028177699249,Tl+3,0.0113028177699249,,,,,,,,,,,,,Cl-,0.0565140888496246,ClO4-,0.0113028177699249,,,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-162-maxT-lowconc,,volume,420.85,In+3,0.0113028177699249,Tl+3,0.0113028177699249,,,,,,,,,,,,,Cl-,0.0565140888496246,ClO4-,0.0113028177699249,,,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-162-minT-highconc,,volume,222.6,In+3,0.0240226068637763,Tl+3,0.0240226068637763,,,,,,,,,,,,,Cl-,0.1201130343188816,ClO4-,0.0240226068637763,,,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-162-maxT-highconc,,volume,420.85,In+3,0.0240226068637763,Tl+3,0.0240226068637763,,,,,,,,,,,,,Cl-,0.1201130343188816,ClO4-,0.0240226068637763,,,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,aprotic-163-minT-lowconc,,volume,277.2,Fe+2,0.0361690168637598,,,,,,,,,,,,,,,ClO4-,0.0361690168637598,O4S-2,0.0180845084318799,,,,,,,,,,,,,C3H4O3,3.0,C6H15O4P,3.0,,,,,,,,,,,,,random +,aprotic-163-maxT-lowconc,,volume,479.275,Fe+2,0.0361690168637598,,,,,,,,,,,,,,,ClO4-,0.0361690168637598,O4S-2,0.0180845084318799,,,,,,,,,,,,,C3H4O3,3.0,C6H15O4P,3.0,,,,,,,,,,,,,random +,aprotic-163-minT-highconc,,volume,277.2,Fe+2,0.0768723419640842,,,,,,,,,,,,,,,ClO4-,0.0768723419640842,O4S-2,0.0384361709820421,,,,,,,,,,,,,C3H4O3,3.0,C6H15O4P,3.0,,,,,,,,,,,,,random +,aprotic-163-maxT-highconc,,volume,479.275,Fe+2,0.0768723419640842,,,,,,,,,,,,,,,ClO4-,0.0768723419640842,O4S-2,0.0384361709820421,,,,,,,,,,,,,C3H4O3,3.0,C6H15O4P,3.0,,,,,,,,,,,,,random +,aprotic-164-minT-lowconc,,volume,166.21500000000003,K+,0.0226056355398498,Cd+2,0.0226056355398498,,,,,,,,,,,,,O4S-2,0.0226056355398498,BF4-,0.0226056355398498,,,,,,,,,,,,,C6H15N,2.0,,,,,,,,,,,,,,,random +,aprotic-164-maxT-lowconc,,volume,343.9,K+,0.0226056355398498,Cd+2,0.0226056355398498,,,,,,,,,,,,,O4S-2,0.0226056355398498,BF4-,0.0226056355398498,,,,,,,,,,,,,C6H15N,2.0,,,,,,,,,,,,,,,random +,aprotic-164-minT-highconc,,volume,166.21500000000003,K+,0.0480452137275526,Cd+2,0.0480452137275526,,,,,,,,,,,,,O4S-2,0.0480452137275526,BF4-,0.0480452137275526,,,,,,,,,,,,,C6H15N,2.0,,,,,,,,,,,,,,,random +,aprotic-164-maxT-highconc,,volume,343.9,K+,0.0480452137275526,Cd+2,0.0480452137275526,,,,,,,,,,,,,O4S-2,0.0480452137275526,BF4-,0.0480452137275526,,,,,,,,,,,,,C6H15N,2.0,,,,,,,,,,,,,,,random +,protic-165-minT-lowconc,,volume,239.75,H4N+,0.0113028177699249,Ag+2,0.0113028177699249,Cd+2,0.0113028177699249,,,,,,,,,,,C9H18NO-,0.0339084533097748,C2F6NO4S2-,0.0113028177699249,Br-,0.0113028177699249,,,,,,,,,,,C3H8O,2.0,H2O,2.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-165-maxT-lowconc,,volume,354.54,H4N+,0.0113028177699249,Ag+2,0.0113028177699249,Cd+2,0.0113028177699249,,,,,,,,,,,C9H18NO-,0.0339084533097748,C2F6NO4S2-,0.0113028177699249,Br-,0.0113028177699249,,,,,,,,,,,C3H8O,2.0,H2O,2.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-165-minT-highconc,,volume,239.75,H4N+,0.0240226068637763,Ag+2,0.0240226068637763,Cd+2,0.0240226068637763,,,,,,,,,,,C9H18NO-,0.0720678205913289,C2F6NO4S2-,0.0240226068637763,Br-,0.0240226068637763,,,,,,,,,,,C3H8O,2.0,H2O,2.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-165-maxT-highconc,,volume,354.54,H4N+,0.0240226068637763,Ag+2,0.0240226068637763,Cd+2,0.0240226068637763,,,,,,,,,,,C9H18NO-,0.0720678205913289,C2F6NO4S2-,0.0240226068637763,Br-,0.0240226068637763,,,,,,,,,,,C3H8O,2.0,H2O,2.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-166-minT-lowconc,,volume,239.4,Be+2,0.0075352118466166,Ni+2,0.0075352118466166,Na+,0.0376760592330831,,,,,,,,,,,CO3-2,0.0301408473864664,F6P-,0.0075352118466166,,,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-166-maxT-lowconc,,volume,371.45,Be+2,0.0075352118466166,Ni+2,0.0075352118466166,Na+,0.0376760592330831,,,,,,,,,,,CO3-2,0.0301408473864664,F6P-,0.0075352118466166,,,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-166-minT-highconc,,volume,239.4,Be+2,0.0160150712425175,Ni+2,0.0160150712425175,Na+,0.0800753562125877,,,,,,,,,,,CO3-2,0.0640602849700702,F6P-,0.0160150712425175,,,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-166-maxT-highconc,,volume,371.45,Be+2,0.0160150712425175,Ni+2,0.0160150712425175,Na+,0.0800753562125877,,,,,,,,,,,CO3-2,0.0640602849700702,F6P-,0.0160150712425175,,,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-167-minT-lowconc,,volume,234.15,Cr+2,0.0090422542159399,Ag+2,0.0090422542159399,Cs+,0.0361690168637598,,,,,,,,,,,O4S-2,0.0361690168637598,,,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-167-maxT-lowconc,,volume,355.3,Cr+2,0.0090422542159399,Ag+2,0.0090422542159399,Cs+,0.0361690168637598,,,,,,,,,,,O4S-2,0.0361690168637598,,,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-167-minT-highconc,,volume,234.15,Cr+2,0.019218085491021,Ag+2,0.019218085491021,Cs+,0.0768723419640842,,,,,,,,,,,O4S-2,0.0768723419640842,,,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-167-maxT-highconc,,volume,355.3,Cr+2,0.019218085491021,Ag+2,0.019218085491021,Cs+,0.0768723419640842,,,,,,,,,,,O4S-2,0.0768723419640842,,,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-168-minT-lowconc,,volume,200.55,OV+2,0.022605635539849876,Cu+,0.022605635539849876,,,,,,,,,,,,,CO3-2,0.022605635539849876,BH4-,0.022605635539849876,,,,,,,,,,,,,C6H15NO2,1.0,C3H8O,3.0,,,,,,,,,,,,,random +,protic-168-maxT-lowconc,,volume,358.57750000000004,OV+2,0.022605635539849876,Cu+,0.022605635539849876,,,,,,,,,,,,,CO3-2,0.022605635539849876,BH4-,0.022605635539849876,,,,,,,,,,,,,C6H15NO2,1.0,C3H8O,3.0,,,,,,,,,,,,,random +,protic-168-minT-highconc,,volume,200.55,OV+2,0.04804521372755265,Cu+,0.04804521372755265,,,,,,,,,,,,,CO3-2,0.04804521372755265,BH4-,0.04804521372755265,,,,,,,,,,,,,C6H15NO2,1.0,C3H8O,3.0,,,,,,,,,,,,,random +,protic-168-maxT-highconc,,volume,358.57750000000004,OV+2,0.04804521372755265,Cu+,0.04804521372755265,,,,,,,,,,,,,CO3-2,0.04804521372755265,BH4-,0.04804521372755265,,,,,,,,,,,,,C6H15NO2,1.0,C3H8O,3.0,,,,,,,,,,,,,random +,IL-169-minT-lowconc,,volume,300.0,H4N+,0.0056514088849624,Hg+2,0.0282570444248123,,,,,,,,,,,,,C3H7O-,0.0282570444248123,C6H2O4-2,0.0056514088849624,CHO3-,0.0226056355398498,,,,,,,,,,,C8H18N+,1.0,Br-,1.0,,,,,,,,,,,,,random +,IL-169-maxT-lowconc,,volume,400.0,H4N+,0.0056514088849624,Hg+2,0.0282570444248123,,,,,,,,,,,,,C3H7O-,0.0282570444248123,C6H2O4-2,0.0056514088849624,CHO3-,0.0226056355398498,,,,,,,,,,,C8H18N+,1.0,Br-,1.0,,,,,,,,,,,,,random +,IL-169-minT-highconc,,volume,300.0,H4N+,0.0120113034318881,Hg+2,0.0600565171594408,,,,,,,,,,,,,C3H7O-,0.0600565171594408,C6H2O4-2,0.0120113034318881,CHO3-,0.0480452137275526,,,,,,,,,,,C8H18N+,1.0,Br-,1.0,,,,,,,,,,,,,random +,IL-169-maxT-highconc,,volume,400.0,H4N+,0.0120113034318881,Hg+2,0.0600565171594408,,,,,,,,,,,,,C3H7O-,0.0600565171594408,C6H2O4-2,0.0120113034318881,CHO3-,0.0480452137275526,,,,,,,,,,,C8H18N+,1.0,Br-,1.0,,,,,,,,,,,,,random +,IL-170-minT-lowconc,,volume,300.0,Cr+3,0.0904225421593995,,,,,,,,,,,,,,,C2H3O2-,0.1808450843187994,CHO3-,0.0904225421593995,,,,,,,,,,,,,C11H24N+,2,C4H6F3O2-,1,CF3O3S-,1,,,,,,,,,,,random +,IL-170-maxT-lowconc,,volume,400.0,Cr+3,0.0904225421593995,,,,,,,,,,,,,,,C2H3O2-,0.1808450843187994,CHO3-,0.0904225421593995,,,,,,,,,,,,,C11H24N+,2,C4H6F3O2-,1,CF3O3S-,1,,,,,,,,,,,random +,IL-170-minT-highconc,,volume,300.0,Cr+3,0.1921808549102106,,,,,,,,,,,,,,,C2H3O2-,0.3843617098204221,CHO3-,0.1921808549102106,,,,,,,,,,,,,C11H24N+,2,C4H6F3O2-,1,CF3O3S-,1,,,,,,,,,,,random +,IL-170-maxT-highconc,,volume,400.0,Cr+3,0.1921808549102106,,,,,,,,,,,,,,,C2H3O2-,0.3843617098204221,CHO3-,0.1921808549102106,,,,,,,,,,,,,C11H24N+,2,C4H6F3O2-,1,CF3O3S-,1,,,,,,,,,,,random +,protic-171-minT-lowconc,,volume,273.105,Be+2,0.0301408473864664,,,,,,,,,,,,,,,C4H6F3O2-,0.0301408473864664,CH3O-,0.0301408473864664,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-171-maxT-lowconc,,volume,446.785,Be+2,0.0301408473864664,,,,,,,,,,,,,,,C4H6F3O2-,0.0301408473864664,CH3O-,0.0301408473864664,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-171-minT-highconc,,volume,273.105,Be+2,0.0640602849700702,,,,,,,,,,,,,,,C4H6F3O2-,0.0640602849700702,CH3O-,0.0640602849700702,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-171-maxT-highconc,,volume,446.785,Be+2,0.0640602849700702,,,,,,,,,,,,,,,C4H6F3O2-,0.0640602849700702,CH3O-,0.0640602849700702,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,IL-172-minT-lowconc,,volume,300.0,Sr+2,0.0904225421593995,,,,,,,,,,,,,,,O4S-2,0.0904225421593995,,,,,,,,,,,,,,,C6H15NO2+,1,C16H36P+,1,C9H20N+piper,1,CF3O3S-,3,,,,,,,,,random +,IL-172-maxT-lowconc,,volume,400.0,Sr+2,0.0904225421593995,,,,,,,,,,,,,,,O4S-2,0.0904225421593995,,,,,,,,,,,,,,,C6H15NO2+,1,C16H36P+,1,C9H20N+piper,1,CF3O3S-,3,,,,,,,,,random +,IL-172-minT-highconc,,volume,300.0,Sr+2,0.1921808549102106,,,,,,,,,,,,,,,O4S-2,0.1921808549102106,,,,,,,,,,,,,,,C6H15NO2+,1,C16H36P+,1,C9H20N+piper,1,CF3O3S-,3,,,,,,,,,random +,IL-172-maxT-highconc,,volume,400.0,Sr+2,0.1921808549102106,,,,,,,,,,,,,,,O4S-2,0.1921808549102106,,,,,,,,,,,,,,,C6H15NO2+,1,C16H36P+,1,C9H20N+piper,1,CF3O3S-,3,,,,,,,,,random +,IL-173-minT-lowconc,,volume,300.0,Cd+2,0.180845084318799,,,,,,,,,,,,,,,C2H5O-,0.180845084318799,BH4-,0.0904225421593995,CF3O3S-,0.0904225421593995,,,,,,,,,,,C6H11N2+,1,C8H18N+,1,F2NO4S2-,1,F6P-,1,,,,,,,,,random +,IL-173-maxT-lowconc,,volume,400.0,Cd+2,0.180845084318799,,,,,,,,,,,,,,,C2H5O-,0.180845084318799,BH4-,0.0904225421593995,CF3O3S-,0.0904225421593995,,,,,,,,,,,C6H11N2+,1,C8H18N+,1,F2NO4S2-,1,F6P-,1,,,,,,,,,random +,IL-173-minT-highconc,,volume,300.0,Cd+2,0.3843617098204212,,,,,,,,,,,,,,,C2H5O-,0.3843617098204212,BH4-,0.1921808549102106,CF3O3S-,0.1921808549102106,,,,,,,,,,,C6H11N2+,1,C8H18N+,1,F2NO4S2-,1,F6P-,1,,,,,,,,,random +,IL-173-maxT-highconc,,volume,400.0,Cd+2,0.3843617098204212,,,,,,,,,,,,,,,C2H5O-,0.3843617098204212,BH4-,0.1921808549102106,CF3O3S-,0.1921808549102106,,,,,,,,,,,C6H11N2+,1,C8H18N+,1,F2NO4S2-,1,F6P-,1,,,,,,,,,random +,aprotic-174-minT-lowconc,,volume,389.025,Ti+,0.0361690168637598,Ca+2,0.0090422542159399,Zr+4,0.0090422542159399,,,,,,,,,,,O4P-3,0.0271267626478198,C2H3O2-,0.0090422542159399,,,,,,,,,,,,,C2H4O4S,2.0,,,,,,,,,,,,,,,random +,aprotic-174-maxT-lowconc,,volume,458.85,Ti+,0.0361690168637598,Ca+2,0.0090422542159399,Zr+4,0.0090422542159399,,,,,,,,,,,O4P-3,0.0271267626478198,C2H3O2-,0.0090422542159399,,,,,,,,,,,,,C2H4O4S,2.0,,,,,,,,,,,,,,,random +,aprotic-174-minT-highconc,,volume,389.025,Ti+,0.0768723419640842,Ca+2,0.019218085491021,Zr+4,0.019218085491021,,,,,,,,,,,O4P-3,0.0576542564730631,C2H3O2-,0.019218085491021,,,,,,,,,,,,,C2H4O4S,2.0,,,,,,,,,,,,,,,random +,aprotic-174-maxT-highconc,,volume,458.85,Ti+,0.0768723419640842,Ca+2,0.019218085491021,Zr+4,0.019218085491021,,,,,,,,,,,O4P-3,0.0576542564730631,C2H3O2-,0.019218085491021,,,,,,,,,,,,,C2H4O4S,2.0,,,,,,,,,,,,,,,random +,protic-175-minT-lowconc,,volume,166.95000000000002,V+2,0.0180845084318799,H3O+,0.0180845084318799,,,,,,,,,,,,,C3H7O-,0.0542535252956397,,,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-175-maxT-lowconc,,volume,333.45,V+2,0.0180845084318799,H3O+,0.0180845084318799,,,,,,,,,,,,,C3H7O-,0.0542535252956397,,,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-175-minT-highconc,,volume,166.95000000000002,V+2,0.0384361709820421,H3O+,0.0384361709820421,,,,,,,,,,,,,C3H7O-,0.1153085129461263,,,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-175-maxT-highconc,,volume,333.45,V+2,0.0384361709820421,H3O+,0.0384361709820421,,,,,,,,,,,,,C3H7O-,0.1153085129461263,,,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,aprotic-176-minT-lowconc,,volume,288.9075,V+2,0.0180845084318799,Cu+,0.0180845084318799,,,,,,,,,,,,,C2H5O-,0.0361690168637598,I-,0.0180845084318799,,,,,,,,,,,,,C3H6O3,3.0,,,,,,,,,,,,,,,random +,aprotic-176-maxT-lowconc,,volume,344.85,V+2,0.0180845084318799,Cu+,0.0180845084318799,,,,,,,,,,,,,C2H5O-,0.0361690168637598,I-,0.0180845084318799,,,,,,,,,,,,,C3H6O3,3.0,,,,,,,,,,,,,,,random +,aprotic-176-minT-highconc,,volume,288.9075,V+2,0.0384361709820421,Cu+,0.0384361709820421,,,,,,,,,,,,,C2H5O-,0.0768723419640842,I-,0.0384361709820421,,,,,,,,,,,,,C3H6O3,3.0,,,,,,,,,,,,,,,random +,aprotic-176-maxT-highconc,,volume,344.85,V+2,0.0384361709820421,Cu+,0.0384361709820421,,,,,,,,,,,,,C2H5O-,0.0768723419640842,I-,0.0384361709820421,,,,,,,,,,,,,C3H6O3,3.0,,,,,,,,,,,,,,,random +,aprotic-177-minT-lowconc,,volume,173.25,OV+2,0.0075352118466166,Al+3,0.0075352118466166,Zr+4,0.0075352118466166,,,,,,,,,,,CF3O3S-,0.0678169066195496,,,,,,,,,,,,,,,C4H8O,2.0,,,,,,,,,,,,,,,random +,aprotic-177-maxT-lowconc,,volume,322.05,OV+2,0.0075352118466166,Al+3,0.0075352118466166,Zr+4,0.0075352118466166,,,,,,,,,,,CF3O3S-,0.0678169066195496,,,,,,,,,,,,,,,C4H8O,2.0,,,,,,,,,,,,,,,random +,aprotic-177-minT-highconc,,volume,173.25,OV+2,0.0160150712425175,Al+3,0.0160150712425175,Zr+4,0.0160150712425175,,,,,,,,,,,CF3O3S-,0.1441356411826579,,,,,,,,,,,,,,,C4H8O,2.0,,,,,,,,,,,,,,,random +,aprotic-177-maxT-highconc,,volume,322.05,OV+2,0.0160150712425175,Al+3,0.0160150712425175,Zr+4,0.0160150712425175,,,,,,,,,,,CF3O3S-,0.1441356411826579,,,,,,,,,,,,,,,C4H8O,2.0,,,,,,,,,,,,,,,random +,aprotic-178-minT-lowconc,,volume,281.40000000000003,Cr+2,0.0542535252956397,,,,,,,,,,,,,,,O4P-3,0.0361690168637598,,,,,,,,,,,,,,,C3H3FO3,1.0,C3H9O4P,1.0,,,,,,,,,,,,,random +,aprotic-178-maxT-lowconc,,volume,447.925,Cr+2,0.0542535252956397,,,,,,,,,,,,,,,O4P-3,0.0361690168637598,,,,,,,,,,,,,,,C3H3FO3,1.0,C3H9O4P,1.0,,,,,,,,,,,,,random +,aprotic-178-minT-highconc,,volume,281.40000000000003,Cr+2,0.1153085129461263,,,,,,,,,,,,,,,O4P-3,0.0768723419640842,,,,,,,,,,,,,,,C3H3FO3,1.0,C3H9O4P,1.0,,,,,,,,,,,,,random +,aprotic-178-maxT-highconc,,volume,447.925,Cr+2,0.1153085129461263,,,,,,,,,,,,,,,O4P-3,0.0768723419640842,,,,,,,,,,,,,,,C3H3FO3,1.0,C3H9O4P,1.0,,,,,,,,,,,,,random +,protic-179-minT-lowconc,,volume,328.65000000000003,Be+2,0.0180845084318799,H4N+,0.0180845084318799,,,,,,,,,,,,,ClO4-,0.0542535252956397,,,,,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,protic-179-maxT-lowconc,,volume,456.95,Be+2,0.0180845084318799,H4N+,0.0180845084318799,,,,,,,,,,,,,ClO4-,0.0542535252956397,,,,,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,protic-179-minT-highconc,,volume,328.65000000000003,Be+2,0.0384361709820421,H4N+,0.0384361709820421,,,,,,,,,,,,,ClO4-,0.1153085129461263,,,,,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,protic-179-maxT-highconc,,volume,456.95,Be+2,0.0384361709820421,H4N+,0.0384361709820421,,,,,,,,,,,,,ClO4-,0.1153085129461263,,,,,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,MS-180-minT,,number,1000.0,Cu+2,1.0,Zn+2,1.0,,,,,,,,,,,,,I-,2.0,F-,1.0,Cl-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-180-maxT,,number,1300.0,Cu+2,1.0,Zn+2,1.0,,,,,,,,,,,,,I-,2.0,F-,1.0,Cl-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-181-minT-lowconc,,volume,263.02500000000003,Zr+4,0.0113028177699249,Y+3,0.0113028177699249,Pd+2,0.0113028177699249,,,,,,,,,,,BH4-,0.0113028177699249,C2H4O2-2,0.0452112710796997,,,,,,,,,,,,,C4H11NO,3.0,H2O,3.0,,,,,,,,,,,,,random +,protic-181-maxT-lowconc,,volume,362.9,Zr+4,0.0113028177699249,Y+3,0.0113028177699249,Pd+2,0.0113028177699249,,,,,,,,,,,BH4-,0.0113028177699249,C2H4O2-2,0.0452112710796997,,,,,,,,,,,,,C4H11NO,3.0,H2O,3.0,,,,,,,,,,,,,random +,protic-181-minT-highconc,,volume,263.02500000000003,Zr+4,0.0240226068637763,Y+3,0.0240226068637763,Pd+2,0.0240226068637763,,,,,,,,,,,BH4-,0.0240226068637763,C2H4O2-2,0.0960904274551053,,,,,,,,,,,,,C4H11NO,3.0,H2O,3.0,,,,,,,,,,,,,random +,protic-181-maxT-highconc,,volume,362.9,Zr+4,0.0240226068637763,Y+3,0.0240226068637763,Pd+2,0.0240226068637763,,,,,,,,,,,BH4-,0.0240226068637763,C2H4O2-2,0.0960904274551053,,,,,,,,,,,,,C4H11NO,3.0,H2O,3.0,,,,,,,,,,,,,random +,aprotic-182-minT-lowconc,,volume,266.0175,In+3,0.0226056355398498,,,,,,,,,,,,,,,C4BO8-,0.0678169066195496,,,,,,,,,,,,,,,C2H3N,1.0,C6H5NO2,1.0,,,,,,,,,,,,,random +,aprotic-182-maxT-lowconc,,volume,398.4775,In+3,0.0226056355398498,,,,,,,,,,,,,,,C4BO8-,0.0678169066195496,,,,,,,,,,,,,,,C2H3N,1.0,C6H5NO2,1.0,,,,,,,,,,,,,random +,aprotic-182-minT-highconc,,volume,266.0175,In+3,0.0480452137275526,,,,,,,,,,,,,,,C4BO8-,0.1441356411826579,,,,,,,,,,,,,,,C2H3N,1.0,C6H5NO2,1.0,,,,,,,,,,,,,random +,aprotic-182-maxT-highconc,,volume,398.4775,In+3,0.0480452137275526,,,,,,,,,,,,,,,C4BO8-,0.1441356411826579,,,,,,,,,,,,,,,C2H3N,1.0,C6H5NO2,1.0,,,,,,,,,,,,,random +,protic-183-minT-lowconc,,volume,251.16,Cs+,0.0516700240910854,,,,,,,,,,,,,,,OH-,0.0129175060227713,BH4-,0.0129175060227713,O4S-2,0.0129175060227713,,,,,,,,,,,C9H19NO,1.0,CH4N2O,1.0,C2H6O,3.0,,,,,,,,,,,random +,protic-183-maxT-lowconc,,volume,377.53,Cs+,0.0516700240910854,,,,,,,,,,,,,,,OH-,0.0129175060227713,BH4-,0.0129175060227713,O4S-2,0.0129175060227713,,,,,,,,,,,C9H19NO,1.0,CH4N2O,1.0,C2H6O,3.0,,,,,,,,,,,random +,protic-183-minT-highconc,,volume,251.16,Cs+,0.1098176313772632,,,,,,,,,,,,,,,OH-,0.0274544078443158,BH4-,0.0274544078443158,O4S-2,0.0274544078443158,,,,,,,,,,,C9H19NO,1.0,CH4N2O,1.0,C2H6O,3.0,,,,,,,,,,,random +,protic-183-maxT-highconc,,volume,377.53,Cs+,0.1098176313772632,,,,,,,,,,,,,,,OH-,0.0274544078443158,BH4-,0.0274544078443158,O4S-2,0.0274544078443158,,,,,,,,,,,C9H19NO,1.0,CH4N2O,1.0,C2H6O,3.0,,,,,,,,,,,random +,protic-184-minT-lowconc,,volume,193.2,Fe+3,0.0226056355398498,,,,,,,,,,,,,,,C2H5O-,0.0452112710796997,F-,0.0226056355398498,,,,,,,,,,,,,C3H8O,2.0,,,,,,,,,,,,,,,random +,protic-184-maxT-lowconc,,volume,337.82,Fe+3,0.0226056355398498,,,,,,,,,,,,,,,C2H5O-,0.0452112710796997,F-,0.0226056355398498,,,,,,,,,,,,,C3H8O,2.0,,,,,,,,,,,,,,,random +,protic-184-minT-highconc,,volume,193.2,Fe+3,0.0480452137275526,,,,,,,,,,,,,,,C2H5O-,0.0960904274551053,F-,0.0480452137275526,,,,,,,,,,,,,C3H8O,2.0,,,,,,,,,,,,,,,random +,protic-184-maxT-highconc,,volume,337.82,Fe+3,0.0480452137275526,,,,,,,,,,,,,,,C2H5O-,0.0960904274551053,F-,0.0480452137275526,,,,,,,,,,,,,C3H8O,2.0,,,,,,,,,,,,,,,random +,protic-185-minT-lowconc,,volume,220.71,Fe+2,0.0322937650569283,,,,,,,,,,,,,,,F6P-,0.0322937650569283,C4BO8-,0.019376259034157,CO3-2,0.0064587530113856,,,,,,,,,,,CH3OH,1.0,C2H6O,3.0,H2O,3.0,,,,,,,,,,,random +,protic-185-maxT-lowconc,,volume,340.60214285714284,Fe+2,0.0322937650569283,,,,,,,,,,,,,,,F6P-,0.0322937650569283,C4BO8-,0.019376259034157,CO3-2,0.0064587530113856,,,,,,,,,,,CH3OH,1.0,C2H6O,3.0,H2O,3.0,,,,,,,,,,,random +,protic-185-minT-highconc,,volume,220.71,Fe+2,0.0686360196107895,,,,,,,,,,,,,,,F6P-,0.0686360196107895,C4BO8-,0.0411816117664737,CO3-2,0.0137272039221579,,,,,,,,,,,CH3OH,1.0,C2H6O,3.0,H2O,3.0,,,,,,,,,,,random +,protic-185-maxT-highconc,,volume,340.60214285714284,Fe+2,0.0686360196107895,,,,,,,,,,,,,,,F6P-,0.0686360196107895,C4BO8-,0.0411816117664737,CO3-2,0.0137272039221579,,,,,,,,,,,CH3OH,1.0,C2H6O,3.0,H2O,3.0,,,,,,,,,,,random +,aprotic-186-minT-lowconc,,volume,171.49125,Ca+2,0.0452112710796997,,,,,,,,,,,,,,,O4P-3,0.0226056355398498,CHO3-,0.0226056355398498,,,,,,,,,,,,,C4H8O,3.0,C6H15N,1.0,,,,,,,,,,,,,random +,aprotic-186-maxT-lowconc,,volume,327.5125,Ca+2,0.0452112710796997,,,,,,,,,,,,,,,O4P-3,0.0226056355398498,CHO3-,0.0226056355398498,,,,,,,,,,,,,C4H8O,3.0,C6H15N,1.0,,,,,,,,,,,,,random +,aprotic-186-minT-highconc,,volume,171.49125,Ca+2,0.0960904274551053,,,,,,,,,,,,,,,O4P-3,0.0480452137275526,CHO3-,0.0480452137275526,,,,,,,,,,,,,C4H8O,3.0,C6H15N,1.0,,,,,,,,,,,,,random +,aprotic-186-maxT-highconc,,volume,327.5125,Ca+2,0.0960904274551053,,,,,,,,,,,,,,,O4P-3,0.0480452137275526,CHO3-,0.0480452137275526,,,,,,,,,,,,,C4H8O,3.0,C6H15N,1.0,,,,,,,,,,,,,random +,aprotic-187-minT-lowconc,,volume,227.889375,OV+2,0.0150704236932332,Cr+2,0.0150704236932332,,,,,,,,,,,,,CHO3-,0.0301408473864664,Cl-,0.0150704236932332,F2O2P-,0.0150704236932332,,,,,,,,,,,C4H8O,2.0,C3H8O3S,1.0,C3H6O3,1.0,,,,,,,,,,,random +,aprotic-187-maxT-lowconc,,volume,348.65,OV+2,0.0150704236932332,Cr+2,0.0150704236932332,,,,,,,,,,,,,CHO3-,0.0301408473864664,Cl-,0.0150704236932332,F2O2P-,0.0150704236932332,,,,,,,,,,,C4H8O,2.0,C3H8O3S,1.0,C3H6O3,1.0,,,,,,,,,,,random +,aprotic-187-minT-highconc,,volume,227.889375,OV+2,0.0320301424850351,Cr+2,0.0320301424850351,,,,,,,,,,,,,CHO3-,0.0640602849700702,Cl-,0.0320301424850351,F2O2P-,0.0320301424850351,,,,,,,,,,,C4H8O,2.0,C3H8O3S,1.0,C3H6O3,1.0,,,,,,,,,,,random +,aprotic-187-maxT-highconc,,volume,348.65,OV+2,0.0320301424850351,Cr+2,0.0320301424850351,,,,,,,,,,,,,CHO3-,0.0640602849700702,Cl-,0.0320301424850351,F2O2P-,0.0320301424850351,,,,,,,,,,,C4H8O,2.0,C3H8O3S,1.0,C3H6O3,1.0,,,,,,,,,,,random +,aprotic-188-minT-lowconc,,volume,291.35400000000004,Cu+,0.0090422542159399,In+3,0.0090422542159399,Fe+3,0.0090422542159399,,,,,,,,,,,C2H5O-,0.0632957795115796,,,,,,,,,,,,,,,C4H6O3,2.0,C9H19NO,3.0,,,,,,,,,,,,,random +,aprotic-188-maxT-lowconc,,volume,469.87,Cu+,0.0090422542159399,In+3,0.0090422542159399,Fe+3,0.0090422542159399,,,,,,,,,,,C2H5O-,0.0632957795115796,,,,,,,,,,,,,,,C4H6O3,2.0,C9H19NO,3.0,,,,,,,,,,,,,random +,aprotic-188-minT-highconc,,volume,291.35400000000004,Cu+,0.019218085491021,In+3,0.019218085491021,Fe+3,0.019218085491021,,,,,,,,,,,C2H5O-,0.1345265984371474,,,,,,,,,,,,,,,C4H6O3,2.0,C9H19NO,3.0,,,,,,,,,,,,,random +,aprotic-188-maxT-highconc,,volume,469.87,Cu+,0.019218085491021,In+3,0.019218085491021,Fe+3,0.019218085491021,,,,,,,,,,,C2H5O-,0.1345265984371474,,,,,,,,,,,,,,,C4H6O3,2.0,C9H19NO,3.0,,,,,,,,,,,,,random +,aprotic-189-minT-lowconc,,volume,239.37,Fe+2,0.0452112710796997,,,,,,,,,,,,,,,CO3-2,0.0452112710796997,,,,,,,,,,,,,,,C3H6O,1.0,C4H8O2,3.0,C2H4Br2,3.0,,,,,,,,,,,random +,aprotic-189-maxT-lowconc,,volume,352.49071428571426,Fe+2,0.0452112710796997,,,,,,,,,,,,,,,CO3-2,0.0452112710796997,,,,,,,,,,,,,,,C3H6O,1.0,C4H8O2,3.0,C2H4Br2,3.0,,,,,,,,,,,random +,aprotic-189-minT-highconc,,volume,239.37,Fe+2,0.0960904274551053,,,,,,,,,,,,,,,CO3-2,0.0960904274551053,,,,,,,,,,,,,,,C3H6O,1.0,C4H8O2,3.0,C2H4Br2,3.0,,,,,,,,,,,random +,aprotic-189-maxT-highconc,,volume,352.49071428571426,Fe+2,0.0960904274551053,,,,,,,,,,,,,,,CO3-2,0.0960904274551053,,,,,,,,,,,,,,,C3H6O,1.0,C4H8O2,3.0,C2H4Br2,3.0,,,,,,,,,,,random +,protic-190-minT-lowconc,,volume,318.00000000000006,Y+3,0.0100469491288221,Rb+,0.0100469491288221,Cu+2,0.0100469491288221,,,,,,,,,,,Br-,0.0602816947729329,,,,,,,,,,,,,,,CH4N2O,3.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-190-maxT-lowconc,,volume,392.0785714285714,Y+3,0.0100469491288221,Rb+,0.0100469491288221,Cu+2,0.0100469491288221,,,,,,,,,,,Br-,0.0602816947729329,,,,,,,,,,,,,,,CH4N2O,3.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-190-minT-highconc,,volume,318.00000000000006,Y+3,0.0213534283233567,Rb+,0.0213534283233567,Cu+2,0.0213534283233567,,,,,,,,,,,Br-,0.1281205699401404,,,,,,,,,,,,,,,CH4N2O,3.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-190-maxT-highconc,,volume,392.0785714285714,Y+3,0.0213534283233567,Rb+,0.0213534283233567,Cu+2,0.0213534283233567,,,,,,,,,,,Br-,0.1281205699401404,,,,,,,,,,,,,,,CH4N2O,3.0,C4H11NO,2.0,,,,,,,,,,,,,random +,aprotic-191-minT-lowconc,,volume,238.35,K+,0.0100469491288221,Pt+2,0.0100469491288221,In+3,0.0100469491288221,,,,,,,,,,,C4H6F3O2-,0.0602816947729329,,,,,,,,,,,,,,,C3H9O4P,1.0,,,,,,,,,,,,,,,random +,aprotic-191-maxT-lowconc,,volume,446.5,K+,0.0100469491288221,Pt+2,0.0100469491288221,In+3,0.0100469491288221,,,,,,,,,,,C4H6F3O2-,0.0602816947729329,,,,,,,,,,,,,,,C3H9O4P,1.0,,,,,,,,,,,,,,,random +,aprotic-191-minT-highconc,,volume,238.35,K+,0.0213534283233567,Pt+2,0.0213534283233567,In+3,0.0213534283233567,,,,,,,,,,,C4H6F3O2-,0.1281205699401404,,,,,,,,,,,,,,,C3H9O4P,1.0,,,,,,,,,,,,,,,random +,aprotic-191-maxT-highconc,,volume,446.5,K+,0.0213534283233567,Pt+2,0.0213534283233567,In+3,0.0213534283233567,,,,,,,,,,,C4H6F3O2-,0.1281205699401404,,,,,,,,,,,,,,,C3H9O4P,1.0,,,,,,,,,,,,,,,random +,aprotic-192-minT-lowconc,,volume,166.21500000000003,Cu+,0.0602816947729329,,,,,,,,,,,,,,,C2H4O2-2,0.0301408473864664,,,,,,,,,,,,,,,C6H15N,1.0,,,,,,,,,,,,,,,random +,aprotic-192-maxT-lowconc,,volume,343.9,Cu+,0.0602816947729329,,,,,,,,,,,,,,,C2H4O2-2,0.0301408473864664,,,,,,,,,,,,,,,C6H15N,1.0,,,,,,,,,,,,,,,random +,aprotic-192-minT-highconc,,volume,166.21500000000003,Cu+,0.1281205699401404,,,,,,,,,,,,,,,C2H4O2-2,0.0640602849700702,,,,,,,,,,,,,,,C6H15N,1.0,,,,,,,,,,,,,,,random +,aprotic-192-maxT-highconc,,volume,343.9,Cu+,0.1281205699401404,,,,,,,,,,,,,,,C2H4O2-2,0.0640602849700702,,,,,,,,,,,,,,,C6H15N,1.0,,,,,,,,,,,,,,,random +,aprotic-193-minT-lowconc,,volume,222.558,O2V+,0.0452112710796997,,,,,,,,,,,,,,,CHO3-,0.0452112710796997,,,,,,,,,,,,,,,C3H9O4P,3.0,C4H8O2,2.0,,,,,,,,,,,,,random +,aprotic-193-maxT-lowconc,,volume,400.938,O2V+,0.0452112710796997,,,,,,,,,,,,,,,CHO3-,0.0452112710796997,,,,,,,,,,,,,,,C3H9O4P,3.0,C4H8O2,2.0,,,,,,,,,,,,,random +,aprotic-193-minT-highconc,,volume,222.558,O2V+,0.0960904274551053,,,,,,,,,,,,,,,CHO3-,0.0960904274551053,,,,,,,,,,,,,,,C3H9O4P,3.0,C4H8O2,2.0,,,,,,,,,,,,,random +,aprotic-193-maxT-highconc,,volume,400.938,O2V+,0.0960904274551053,,,,,,,,,,,,,,,CHO3-,0.0960904274551053,,,,,,,,,,,,,,,C3H9O4P,3.0,C4H8O2,2.0,,,,,,,,,,,,,random +,IL-194-minT-lowconc,,volume,300.0,Rb+,0.0904225421593995,Mg+2,0.0904225421593995,,,,,,,,,,,,,C3H7O-,0.180845084318799,CH3O-,0.0904225421593995,,,,,,,,,,,,,C9H20N+piper,1,C5H14NO+,1,CHO3-,2,,,,,,,,,,,random +,IL-194-maxT-lowconc,,volume,400.0,Rb+,0.0904225421593995,Mg+2,0.0904225421593995,,,,,,,,,,,,,C3H7O-,0.180845084318799,CH3O-,0.0904225421593995,,,,,,,,,,,,,C9H20N+piper,1,C5H14NO+,1,CHO3-,2,,,,,,,,,,,random +,IL-194-minT-highconc,,volume,300.0,Rb+,0.1921808549102106,Mg+2,0.1921808549102106,,,,,,,,,,,,,C3H7O-,0.3843617098204212,CH3O-,0.1921808549102106,,,,,,,,,,,,,C9H20N+piper,1,C5H14NO+,1,CHO3-,2,,,,,,,,,,,random +,IL-194-maxT-highconc,,volume,400.0,Rb+,0.1921808549102106,Mg+2,0.1921808549102106,,,,,,,,,,,,,C3H7O-,0.3843617098204212,CH3O-,0.1921808549102106,,,,,,,,,,,,,C9H20N+piper,1,C5H14NO+,1,CHO3-,2,,,,,,,,,,,random +,MS-195-minT,,number,1000.0,K+,1.0,,,,,,,,,,,,,,,ClO4-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-195-maxT,,number,1300.0,K+,1.0,,,,,,,,,,,,,,,ClO4-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-196-minT-lowconc,,volume,201.03,Zn+2,0.0301408473864664,,,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,C3H8O,2.0,C4H11NO,2.0,CH3OH,3.0,,,,,,,,,,,random +,protic-196-maxT-lowconc,,volume,335.5264285714286,Zn+2,0.0301408473864664,,,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,C3H8O,2.0,C4H11NO,2.0,CH3OH,3.0,,,,,,,,,,,random +,protic-196-minT-highconc,,volume,201.03,Zn+2,0.0640602849700702,,,,,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,C3H8O,2.0,C4H11NO,2.0,CH3OH,3.0,,,,,,,,,,,random +,protic-196-maxT-highconc,,volume,335.5264285714286,Zn+2,0.0640602849700702,,,,,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,C3H8O,2.0,C4H11NO,2.0,CH3OH,3.0,,,,,,,,,,,random +,aprotic-197-minT-lowconc,,volume,246.75,Y+3,0.0090422542159399,Sn+2,0.0090422542159399,OV+2,0.0090422542159399,,,,,,,,,,,C4BO8-,0.0632957795115796,,,,,,,,,,,,,,,C4H5F3O2,1.0,,,,,,,,,,,,,,,random +,aprotic-197-maxT-lowconc,,volume,332.5,Y+3,0.0090422542159399,Sn+2,0.0090422542159399,OV+2,0.0090422542159399,,,,,,,,,,,C4BO8-,0.0632957795115796,,,,,,,,,,,,,,,C4H5F3O2,1.0,,,,,,,,,,,,,,,random +,aprotic-197-minT-highconc,,volume,246.75,Y+3,0.019218085491021,Sn+2,0.019218085491021,OV+2,0.019218085491021,,,,,,,,,,,C4BO8-,0.1345265984371474,,,,,,,,,,,,,,,C4H5F3O2,1.0,,,,,,,,,,,,,,,random +,aprotic-197-maxT-highconc,,volume,332.5,Y+3,0.019218085491021,Sn+2,0.019218085491021,OV+2,0.019218085491021,,,,,,,,,,,C4BO8-,0.1345265984371474,,,,,,,,,,,,,,,C4H5F3O2,1.0,,,,,,,,,,,,,,,random +,aprotic-198-minT-lowconc,,volume,306.075,Y+3,0.0100469491288221,Rb+,0.0100469491288221,Be+2,0.0100469491288221,,,,,,,,,,,BF4-,0.0502347456441108,ClO4-,0.0100469491288221,,,,,,,,,,,,,C2H6OS,1.0,,,,,,,,,,,,,,,random +,aprotic-198-maxT-lowconc,,volume,438.9,Y+3,0.0100469491288221,Rb+,0.0100469491288221,Be+2,0.0100469491288221,,,,,,,,,,,BF4-,0.0502347456441108,ClO4-,0.0100469491288221,,,,,,,,,,,,,C2H6OS,1.0,,,,,,,,,,,,,,,random +,aprotic-198-minT-highconc,,volume,306.075,Y+3,0.0213534283233567,Rb+,0.0213534283233567,Be+2,0.0213534283233567,,,,,,,,,,,BF4-,0.1067671416167836,ClO4-,0.0213534283233567,,,,,,,,,,,,,C2H6OS,1.0,,,,,,,,,,,,,,,random +,aprotic-198-maxT-highconc,,volume,438.9,Y+3,0.0213534283233567,Rb+,0.0213534283233567,Be+2,0.0213534283233567,,,,,,,,,,,BF4-,0.1067671416167836,ClO4-,0.0213534283233567,,,,,,,,,,,,,C2H6OS,1.0,,,,,,,,,,,,,,,random +,protic-199-minT-lowconc,,volume,189.588,Sn+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0301408473864664,F2O2P-,0.0150704236932332,C3H7O-,0.0150704236932332,,,,,,,,,,,C3H8O,3.0,CH3OH,2.0,,,,,,,,,,,,,random +,protic-199-maxT-lowconc,,volume,331.01800000000003,Sn+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0301408473864664,F2O2P-,0.0150704236932332,C3H7O-,0.0150704236932332,,,,,,,,,,,C3H8O,3.0,CH3OH,2.0,,,,,,,,,,,,,random +,protic-199-minT-highconc,,volume,189.588,Sn+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.0640602849700702,F2O2P-,0.0320301424850351,C3H7O-,0.0320301424850351,,,,,,,,,,,C3H8O,3.0,CH3OH,2.0,,,,,,,,,,,,,random +,protic-199-maxT-highconc,,volume,331.01800000000003,Sn+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.0640602849700702,F2O2P-,0.0320301424850351,C3H7O-,0.0320301424850351,,,,,,,,,,,C3H8O,3.0,CH3OH,2.0,,,,,,,,,,,,,random +,aprotic-200-minT-lowconc,,volume,277.62,Cd+2,0.0322937650569283,,,,,,,,,,,,,,,F2O2P-,0.0322937650569283,O4S-2,0.0064587530113856,F6P-,0.019376259034157,,,,,,,,,,,C6H15N,1.0,C2H4O4S,1.0,,,,,,,,,,,,,random +,aprotic-200-maxT-lowconc,,volume,401.375,Cd+2,0.0322937650569283,,,,,,,,,,,,,,,F2O2P-,0.0322937650569283,O4S-2,0.0064587530113856,F6P-,0.019376259034157,,,,,,,,,,,C6H15N,1.0,C2H4O4S,1.0,,,,,,,,,,,,,random +,aprotic-200-minT-highconc,,volume,277.62,Cd+2,0.0686360196107895,,,,,,,,,,,,,,,F2O2P-,0.0686360196107895,O4S-2,0.0137272039221579,F6P-,0.0411816117664737,,,,,,,,,,,C6H15N,1.0,C2H4O4S,1.0,,,,,,,,,,,,,random +,aprotic-200-maxT-highconc,,volume,401.375,Cd+2,0.0686360196107895,,,,,,,,,,,,,,,F2O2P-,0.0686360196107895,O4S-2,0.0137272039221579,F6P-,0.0411816117664737,,,,,,,,,,,C6H15N,1.0,C2H4O4S,1.0,,,,,,,,,,,,,random +,MS-201-minT,,number,1000.0,Rb+,3.0,,,,,,,,,,,,,,,Cl-,1.0,ClO4-,1.0,NO3-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-201-maxT,,number,1300.0,Rb+,3.0,,,,,,,,,,,,,,,Cl-,1.0,ClO4-,1.0,NO3-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-202-minT-lowconc,,volume,257.7675,Zn+2,0.0301408473864664,,,,,,,,,,,,,,,F2O2P-,0.0301408473864664,F2NO4S2-,0.0150704236932332,C2H3O2-,0.0150704236932332,,,,,,,,,,,C6H14O3,1.0,C3H6O3,3.0,C2H3N,3.0,,,,,,,,,,,random +,aprotic-202-maxT-lowconc,,volume,351.3642857142857,Zn+2,0.0301408473864664,,,,,,,,,,,,,,,F2O2P-,0.0301408473864664,F2NO4S2-,0.0150704236932332,C2H3O2-,0.0150704236932332,,,,,,,,,,,C6H14O3,1.0,C3H6O3,3.0,C2H3N,3.0,,,,,,,,,,,random +,aprotic-202-minT-highconc,,volume,257.7675,Zn+2,0.0640602849700702,,,,,,,,,,,,,,,F2O2P-,0.0640602849700702,F2NO4S2-,0.0320301424850351,C2H3O2-,0.0320301424850351,,,,,,,,,,,C6H14O3,1.0,C3H6O3,3.0,C2H3N,3.0,,,,,,,,,,,random +,aprotic-202-maxT-highconc,,volume,351.3642857142857,Zn+2,0.0640602849700702,,,,,,,,,,,,,,,F2O2P-,0.0640602849700702,F2NO4S2-,0.0320301424850351,C2H3O2-,0.0320301424850351,,,,,,,,,,,C6H14O3,1.0,C3H6O3,3.0,C2H3N,3.0,,,,,,,,,,,random +,MS-203-minT,,number,1000.0,Cd+2,1.0,Fe+2,1.0,Pb+2,1.0,,,,,,,,,,,NO3-,6.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-203-maxT,,number,1300.0,Cd+2,1.0,Fe+2,1.0,Pb+2,1.0,,,,,,,,,,,NO3-,6.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,IL-204-minT-lowconc,,volume,300.0,Fe+3,0.0904225421593995,,,,,,,,,,,,,,,F2NO4S2-,0.27126762647819924,,,,,,,,,,,,,,,C3H8NO+,1,C9H20N+pyro,1,C16H36P+,1,CHO3-,3,,,,,,,,,random +,IL-204-maxT-lowconc,,volume,400.0,Fe+3,0.0904225421593995,,,,,,,,,,,,,,,F2NO4S2-,0.27126762647819924,,,,,,,,,,,,,,,C3H8NO+,1,C9H20N+pyro,1,C16H36P+,1,CHO3-,3,,,,,,,,,random +,IL-204-minT-highconc,,volume,300.0,Fe+3,0.1921808549102106,,,,,,,,,,,,,,,F2NO4S2-,0.5765425647306335,,,,,,,,,,,,,,,C3H8NO+,1,C9H20N+pyro,1,C16H36P+,1,CHO3-,3,,,,,,,,,random +,IL-204-maxT-highconc,,volume,400.0,Fe+3,0.1921808549102106,,,,,,,,,,,,,,,F2NO4S2-,0.5765425647306335,,,,,,,,,,,,,,,C3H8NO+,1,C9H20N+pyro,1,C16H36P+,1,CHO3-,3,,,,,,,,,random +,aprotic-205-minT-lowconc,,volume,170.1,Hf+4,0.0180845084318799,,,,,,,,,,,,,,,AsF6-,0.0723380337275196,,,,,,,,,,,,,,,C4H7N,1.0,,,,,,,,,,,,,,,random +,aprotic-205-maxT-lowconc,,volume,371.45,Hf+4,0.0180845084318799,,,,,,,,,,,,,,,AsF6-,0.0723380337275196,,,,,,,,,,,,,,,C4H7N,1.0,,,,,,,,,,,,,,,random +,aprotic-205-minT-highconc,,volume,170.1,Hf+4,0.0384361709820421,,,,,,,,,,,,,,,AsF6-,0.1537446839281685,,,,,,,,,,,,,,,C4H7N,1.0,,,,,,,,,,,,,,,random +,aprotic-205-maxT-highconc,,volume,371.45,Hf+4,0.0384361709820421,,,,,,,,,,,,,,,AsF6-,0.1537446839281685,,,,,,,,,,,,,,,C4H7N,1.0,,,,,,,,,,,,,,,random +,aprotic-206-minT-lowconc,,volume,222.6,Mn+2,0.0090422542159399,In+3,0.0090422542159399,Hg+2,0.0090422542159399,,,,,,,,,,,C9H18NO-,0.0452112710796997,NO3-,0.0090422542159399,CHO3-,0.0090422542159399,,,,,,,,,,,C3H7NO-methyl,1.0,,,,,,,,,,,,,,,random +,aprotic-206-maxT-lowconc,,volume,404.7,Mn+2,0.0090422542159399,In+3,0.0090422542159399,Hg+2,0.0090422542159399,,,,,,,,,,,C9H18NO-,0.0452112710796997,NO3-,0.0090422542159399,CHO3-,0.0090422542159399,,,,,,,,,,,C3H7NO-methyl,1.0,,,,,,,,,,,,,,,random +,aprotic-206-minT-highconc,,volume,222.6,Mn+2,0.019218085491021,In+3,0.019218085491021,Hg+2,0.019218085491021,,,,,,,,,,,C9H18NO-,0.0960904274551053,NO3-,0.019218085491021,CHO3-,0.019218085491021,,,,,,,,,,,C3H7NO-methyl,1.0,,,,,,,,,,,,,,,random +,aprotic-206-maxT-highconc,,volume,404.7,Mn+2,0.019218085491021,In+3,0.019218085491021,Hg+2,0.019218085491021,,,,,,,,,,,C9H18NO-,0.0960904274551053,NO3-,0.019218085491021,CHO3-,0.019218085491021,,,,,,,,,,,C3H7NO-methyl,1.0,,,,,,,,,,,,,,,random +,aprotic-207-minT-lowconc,,volume,267.35625,Cr+2,0.0100469491288221,Pb+2,0.0100469491288221,Zn+2,0.0100469491288221,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,C4H6O3,1.0,CH2Cl2,1.0,C3H3FO3,2.0,,,,,,,,,,,random +,aprotic-207-maxT-lowconc,,volume,421.23,Cr+2,0.0100469491288221,Pb+2,0.0100469491288221,Zn+2,0.0100469491288221,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,C4H6O3,1.0,CH2Cl2,1.0,C3H3FO3,2.0,,,,,,,,,,,random +,aprotic-207-minT-highconc,,volume,267.35625,Cr+2,0.0213534283233567,Pb+2,0.0213534283233567,Zn+2,0.0213534283233567,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,C4H6O3,1.0,CH2Cl2,1.0,C3H3FO3,2.0,,,,,,,,,,,random +,aprotic-207-maxT-highconc,,volume,421.23,Cr+2,0.0213534283233567,Pb+2,0.0213534283233567,Zn+2,0.0213534283233567,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,C4H6O3,1.0,CH2Cl2,1.0,C3H3FO3,2.0,,,,,,,,,,,random +,aprotic-208-minT-lowconc,,volume,271.565,Sr+2,0.0452112710796997,,,,,,,,,,,,,,,C2H4O2-2,0.0452112710796997,,,,,,,,,,,,,,,C2H4Br2,2.0,CHCl3,1.0,,,,,,,,,,,,,random +,aprotic-208-maxT-lowconc,,volume,362.96333333333325,Sr+2,0.0452112710796997,,,,,,,,,,,,,,,C2H4O2-2,0.0452112710796997,,,,,,,,,,,,,,,C2H4Br2,2.0,CHCl3,1.0,,,,,,,,,,,,,random +,aprotic-208-minT-highconc,,volume,271.565,Sr+2,0.0960904274551053,,,,,,,,,,,,,,,C2H4O2-2,0.0960904274551053,,,,,,,,,,,,,,,C2H4Br2,2.0,CHCl3,1.0,,,,,,,,,,,,,random +,aprotic-208-maxT-highconc,,volume,362.96333333333325,Sr+2,0.0960904274551053,,,,,,,,,,,,,,,C2H4O2-2,0.0960904274551053,,,,,,,,,,,,,,,C2H4Br2,2.0,CHCl3,1.0,,,,,,,,,,,,,random +,aprotic-209-minT-lowconc,,volume,267.75,Zr+4,0.0226056355398498,,,,,,,,,,,,,,,C4BO8-,0.0452112710796997,Cl-,0.0113028177699249,O4P-3,0.0113028177699249,,,,,,,,,,,C2H3N,2.0,C6H15O4P,3.0,C3H4O3,3.0,,,,,,,,,,,random +,aprotic-209-maxT-lowconc,,volume,443.76875,Zr+4,0.0226056355398498,,,,,,,,,,,,,,,C4BO8-,0.0452112710796997,Cl-,0.0113028177699249,O4P-3,0.0113028177699249,,,,,,,,,,,C2H3N,2.0,C6H15O4P,3.0,C3H4O3,3.0,,,,,,,,,,,random +,aprotic-209-minT-highconc,,volume,267.75,Zr+4,0.0480452137275526,,,,,,,,,,,,,,,C4BO8-,0.0960904274551053,Cl-,0.0240226068637763,O4P-3,0.0240226068637763,,,,,,,,,,,C2H3N,2.0,C6H15O4P,3.0,C3H4O3,3.0,,,,,,,,,,,random +,aprotic-209-maxT-highconc,,volume,443.76875,Zr+4,0.0480452137275526,,,,,,,,,,,,,,,C4BO8-,0.0960904274551053,Cl-,0.0240226068637763,O4P-3,0.0240226068637763,,,,,,,,,,,C2H3N,2.0,C6H15O4P,3.0,C3H4O3,3.0,,,,,,,,,,,random +,protic-210-minT-lowconc,,volume,269.2025,OV+2,0.0180845084318799,Rb+,0.0180845084318799,,,,,,,,,,,,,C4H6F3O2-,0.0361690168637598,ClO4-,0.0180845084318799,,,,,,,,,,,,,C6H15NO2,1.0,H2O,2.0,C2H6O2,3.0,,,,,,,,,,,random +,protic-210-maxT-lowconc,,volume,411.6508333333333,OV+2,0.0180845084318799,Rb+,0.0180845084318799,,,,,,,,,,,,,C4H6F3O2-,0.0361690168637598,ClO4-,0.0180845084318799,,,,,,,,,,,,,C6H15NO2,1.0,H2O,2.0,C2H6O2,3.0,,,,,,,,,,,random +,protic-210-minT-highconc,,volume,269.2025,OV+2,0.0384361709820421,Rb+,0.0384361709820421,,,,,,,,,,,,,C4H6F3O2-,0.0768723419640842,ClO4-,0.0384361709820421,,,,,,,,,,,,,C6H15NO2,1.0,H2O,2.0,C2H6O2,3.0,,,,,,,,,,,random +,protic-210-maxT-highconc,,volume,411.6508333333333,OV+2,0.0384361709820421,Rb+,0.0384361709820421,,,,,,,,,,,,,C4H6F3O2-,0.0768723419640842,ClO4-,0.0384361709820421,,,,,,,,,,,,,C6H15NO2,1.0,H2O,2.0,C2H6O2,3.0,,,,,,,,,,,random +,protic-211-minT-lowconc,,volume,257.09250000000003,Cr+3,0.0100469491288221,Ni+2,0.0100469491288221,K+,0.0100469491288221,,,,,,,,,,,AsF6-,0.0502347456441108,F2NO4S2-,0.0100469491288221,,,,,,,,,,,,,C9H19NO,3.0,CH3OH,2.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-211-maxT-lowconc,,volume,384.7975,Cr+3,0.0100469491288221,Ni+2,0.0100469491288221,K+,0.0100469491288221,,,,,,,,,,,AsF6-,0.0502347456441108,F2NO4S2-,0.0100469491288221,,,,,,,,,,,,,C9H19NO,3.0,CH3OH,2.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-211-minT-highconc,,volume,257.09250000000003,Cr+3,0.0213534283233567,Ni+2,0.0213534283233567,K+,0.0213534283233567,,,,,,,,,,,AsF6-,0.1067671416167836,F2NO4S2-,0.0213534283233567,,,,,,,,,,,,,C9H19NO,3.0,CH3OH,2.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-211-maxT-highconc,,volume,384.7975,Cr+3,0.0213534283233567,Ni+2,0.0213534283233567,K+,0.0213534283233567,,,,,,,,,,,AsF6-,0.1067671416167836,F2NO4S2-,0.0213534283233567,,,,,,,,,,,,,C9H19NO,3.0,CH3OH,2.0,C4H11NO,3.0,,,,,,,,,,,random +,MS-212-minT,,number,1000.0,Mn+2,1.0,,,,,,,,,,,,,,,NO3-,1.0,Br-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-212-maxT,,number,1300.0,Mn+2,1.0,,,,,,,,,,,,,,,NO3-,1.0,Br-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-213-minT-lowconc,,volume,264.24999999999994,V+2,0.0150704236932332,Ni+2,0.0150704236932332,,,,,,,,,,,,,CHO3-,0.0301408473864664,C2F6NO4S2-,0.0150704236932332,F2O2P-,0.0150704236932332,,,,,,,,,,,C3H9O4P,2.0,C4H8O2S,1.0,,,,,,,,,,,,,random +,aprotic-213-maxT-lowconc,,volume,474.3666666666666,V+2,0.0150704236932332,Ni+2,0.0150704236932332,,,,,,,,,,,,,CHO3-,0.0301408473864664,C2F6NO4S2-,0.0150704236932332,F2O2P-,0.0150704236932332,,,,,,,,,,,C3H9O4P,2.0,C4H8O2S,1.0,,,,,,,,,,,,,random +,aprotic-213-minT-highconc,,volume,264.24999999999994,V+2,0.0320301424850351,Ni+2,0.0320301424850351,,,,,,,,,,,,,CHO3-,0.0640602849700702,C2F6NO4S2-,0.0320301424850351,F2O2P-,0.0320301424850351,,,,,,,,,,,C3H9O4P,2.0,C4H8O2S,1.0,,,,,,,,,,,,,random +,aprotic-213-maxT-highconc,,volume,474.3666666666666,V+2,0.0320301424850351,Ni+2,0.0320301424850351,,,,,,,,,,,,,CHO3-,0.0640602849700702,C2F6NO4S2-,0.0320301424850351,F2O2P-,0.0320301424850351,,,,,,,,,,,C3H9O4P,2.0,C4H8O2S,1.0,,,,,,,,,,,,,random +,aprotic-214-minT-lowconc,,volume,212.401875,V+3,0.0129175060227713,Zn+2,0.0129175060227713,,,,,,,,,,,,,OH-,0.0516700240910854,CH3O-,0.0129175060227713,,,,,,,,,,,,,C3H6O3,1.0,C3H6O,3.0,,,,,,,,,,,,,random +,aprotic-214-maxT-lowconc,,volume,320.625,V+3,0.0129175060227713,Zn+2,0.0129175060227713,,,,,,,,,,,,,OH-,0.0516700240910854,CH3O-,0.0129175060227713,,,,,,,,,,,,,C3H6O3,1.0,C3H6O,3.0,,,,,,,,,,,,,random +,aprotic-214-minT-highconc,,volume,212.401875,V+3,0.0274544078443158,Zn+2,0.0274544078443158,,,,,,,,,,,,,OH-,0.1098176313772632,CH3O-,0.0274544078443158,,,,,,,,,,,,,C3H6O3,1.0,C3H6O,3.0,,,,,,,,,,,,,random +,aprotic-214-maxT-highconc,,volume,320.625,V+3,0.0274544078443158,Zn+2,0.0274544078443158,,,,,,,,,,,,,OH-,0.1098176313772632,CH3O-,0.0274544078443158,,,,,,,,,,,,,C3H6O3,1.0,C3H6O,3.0,,,,,,,,,,,,,random +,protic-215-minT-lowconc,,volume,426.3,H3O+,0.0226056355398498,Ti+,0.0226056355398498,,,,,,,,,,,,,C4H6F3O2-,0.0452112710796997,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-215-maxT-lowconc,,volume,430.35,H3O+,0.0226056355398498,Ti+,0.0226056355398498,,,,,,,,,,,,,C4H6F3O2-,0.0452112710796997,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-215-minT-highconc,,volume,426.3,H3O+,0.0480452137275526,Ti+,0.0480452137275526,,,,,,,,,,,,,C4H6F3O2-,0.0960904274551053,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-215-maxT-highconc,,volume,430.35,H3O+,0.0480452137275526,Ti+,0.0480452137275526,,,,,,,,,,,,,C4H6F3O2-,0.0960904274551053,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-216-minT-lowconc,,volume,249.522,Fe+2,0.038752518068314,Y+3,0.0129175060227713,,,,,,,,,,,,,O4P-3,0.038752518068314,,,,,,,,,,,,,,,C4H11NO,2.0,C2H6O2,2.0,C6H15NO2,1.0,,,,,,,,,,,random +,protic-216-maxT-lowconc,,volume,411.464,Fe+2,0.038752518068314,Y+3,0.0129175060227713,,,,,,,,,,,,,O4P-3,0.038752518068314,,,,,,,,,,,,,,,C4H11NO,2.0,C2H6O2,2.0,C6H15NO2,1.0,,,,,,,,,,,random +,protic-216-minT-highconc,,volume,249.522,Fe+2,0.0823632235329474,Y+3,0.0274544078443158,,,,,,,,,,,,,O4P-3,0.0823632235329474,,,,,,,,,,,,,,,C4H11NO,2.0,C2H6O2,2.0,C6H15NO2,1.0,,,,,,,,,,,random +,protic-216-maxT-highconc,,volume,411.464,Fe+2,0.0823632235329474,Y+3,0.0274544078443158,,,,,,,,,,,,,O4P-3,0.0823632235329474,,,,,,,,,,,,,,,C4H11NO,2.0,C2H6O2,2.0,C6H15NO2,1.0,,,,,,,,,,,random +,IL-217-minT-lowconc,,volume,300.0,Cr+2,0.0904225421593995,V+2,0.0904225421593995,K+,0.0904225421593995,,,,,,,,,,,Br-,0.3616901686375988,OH-,0.0904225421593995,,,,,,,,,,,,,C3H8NO+,1,C5H14NO+,1,C16H36P+,1,CF3O3S-,3,,,,,,,,,random +,IL-217-maxT-lowconc,,volume,400.0,Cr+2,0.0904225421593995,V+2,0.0904225421593995,K+,0.0904225421593995,,,,,,,,,,,Br-,0.3616901686375988,OH-,0.0904225421593995,,,,,,,,,,,,,C3H8NO+,1,C5H14NO+,1,C16H36P+,1,CF3O3S-,3,,,,,,,,,random +,IL-217-minT-highconc,,volume,300.0,Cr+2,0.1921808549102106,V+2,0.1921808549102106,K+,0.1921808549102106,,,,,,,,,,,Br-,0.7687234196408442,OH-,0.1921808549102106,,,,,,,,,,,,,C3H8NO+,1,C5H14NO+,1,C16H36P+,1,CF3O3S-,3,,,,,,,,,random +,IL-217-maxT-highconc,,volume,400.0,Cr+2,0.1921808549102106,V+2,0.1921808549102106,K+,0.1921808549102106,,,,,,,,,,,Br-,0.7687234196408442,OH-,0.1921808549102106,,,,,,,,,,,,,C3H8NO+,1,C5H14NO+,1,C16H36P+,1,CF3O3S-,3,,,,,,,,,random +,aprotic-218-minT-lowconc,,volume,284.16,Co+2,0.0180845084318799,Ag+,0.0180845084318799,,,,,,,,,,,,,AsF6-,0.0542535252956397,,,,,,,,,,,,,,,C6H5NO2,3.0,C4H8O3,3.0,CHBr3,1.0,,,,,,,,,,,random +,aprotic-218-maxT-lowconc,,volume,409.07,Co+2,0.0180845084318799,Ag+,0.0180845084318799,,,,,,,,,,,,,AsF6-,0.0542535252956397,,,,,,,,,,,,,,,C6H5NO2,3.0,C4H8O3,3.0,CHBr3,1.0,,,,,,,,,,,random +,aprotic-218-minT-highconc,,volume,284.16,Co+2,0.0384361709820421,Ag+,0.0384361709820421,,,,,,,,,,,,,AsF6-,0.1153085129461263,,,,,,,,,,,,,,,C6H5NO2,3.0,C4H8O3,3.0,CHBr3,1.0,,,,,,,,,,,random +,aprotic-218-maxT-highconc,,volume,409.07,Co+2,0.0384361709820421,Ag+,0.0384361709820421,,,,,,,,,,,,,AsF6-,0.1153085129461263,,,,,,,,,,,,,,,C6H5NO2,3.0,C4H8O3,3.0,CHBr3,1.0,,,,,,,,,,,random +,aprotic-219-minT-lowconc,,volume,219.975,Ag+2,0.0113028177699249,V+2,0.0113028177699249,Cs+,0.0113028177699249,,,,,,,,,,,F-,0.0565140888496246,,,,,,,,,,,,,,,CHCl3,2.0,,,,,,,,,,,,,,,random +,aprotic-219-maxT-lowconc,,volume,317.48999999999995,Ag+2,0.0113028177699249,V+2,0.0113028177699249,Cs+,0.0113028177699249,,,,,,,,,,,F-,0.0565140888496246,,,,,,,,,,,,,,,CHCl3,2.0,,,,,,,,,,,,,,,random +,aprotic-219-minT-highconc,,volume,219.975,Ag+2,0.0240226068637763,V+2,0.0240226068637763,Cs+,0.0240226068637763,,,,,,,,,,,F-,0.1201130343188816,,,,,,,,,,,,,,,CHCl3,2.0,,,,,,,,,,,,,,,random +,aprotic-219-maxT-highconc,,volume,317.48999999999995,Ag+2,0.0240226068637763,V+2,0.0240226068637763,Cs+,0.0240226068637763,,,,,,,,,,,F-,0.1201130343188816,,,,,,,,,,,,,,,CHCl3,2.0,,,,,,,,,,,,,,,random +,aprotic-220-minT-lowconc,,volume,274.2075,Tl+3,0.0226056355398498,,,,,,,,,,,,,,,F-,0.0452112710796997,NO3-,0.0226056355398498,,,,,,,,,,,,,C4H6O2,2.0,C3H8O3S,1.0,CHBr3,3.0,,,,,,,,,,,random +,aprotic-220-maxT-lowconc,,volume,419.3458333333333,Tl+3,0.0226056355398498,,,,,,,,,,,,,,,F-,0.0452112710796997,NO3-,0.0226056355398498,,,,,,,,,,,,,C4H6O2,2.0,C3H8O3S,1.0,CHBr3,3.0,,,,,,,,,,,random +,aprotic-220-minT-highconc,,volume,274.2075,Tl+3,0.0480452137275526,,,,,,,,,,,,,,,F-,0.0960904274551053,NO3-,0.0480452137275526,,,,,,,,,,,,,C4H6O2,2.0,C3H8O3S,1.0,CHBr3,3.0,,,,,,,,,,,random +,aprotic-220-maxT-highconc,,volume,419.3458333333333,Tl+3,0.0480452137275526,,,,,,,,,,,,,,,F-,0.0960904274551053,NO3-,0.0480452137275526,,,,,,,,,,,,,C4H6O2,2.0,C3H8O3S,1.0,CHBr3,3.0,,,,,,,,,,,random +,aprotic-221-minT-lowconc,,volume,262.5,Cu+2,0.0090422542159399,In+3,0.0090422542159399,Sn+2,0.0090422542159399,,,,,,,,,,,Cl-,0.0452112710796997,CHO3-,0.0180845084318799,,,,,,,,,,,,,C4H5N,1.0,,,,,,,,,,,,,,,random +,aprotic-221-maxT-lowconc,,volume,383.8,Cu+2,0.0090422542159399,In+3,0.0090422542159399,Sn+2,0.0090422542159399,,,,,,,,,,,Cl-,0.0452112710796997,CHO3-,0.0180845084318799,,,,,,,,,,,,,C4H5N,1.0,,,,,,,,,,,,,,,random +,aprotic-221-minT-highconc,,volume,262.5,Cu+2,0.019218085491021,In+3,0.019218085491021,Sn+2,0.019218085491021,,,,,,,,,,,Cl-,0.0960904274551053,CHO3-,0.0384361709820421,,,,,,,,,,,,,C4H5N,1.0,,,,,,,,,,,,,,,random +,aprotic-221-maxT-highconc,,volume,383.8,Cu+2,0.019218085491021,In+3,0.019218085491021,Sn+2,0.019218085491021,,,,,,,,,,,Cl-,0.0960904274551053,CHO3-,0.0384361709820421,,,,,,,,,,,,,C4H5N,1.0,,,,,,,,,,,,,,,random +,MS-222-minT,,number,1000.0,Ca+2,2.0,,,,,,,,,,,,,,,I-,1.0,O4P-3,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-222-maxT,,number,1300.0,Ca+2,2.0,,,,,,,,,,,,,,,I-,1.0,O4P-3,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-223-minT-lowconc,,volume,245.0,K+,0.0129175060227713,Ca+2,0.0129175060227713,H3O+,0.0129175060227713,,,,,,,,,,,Br-,0.038752518068314,F2NO4S2-,0.0129175060227713,,,,,,,,,,,,,C2H6O,3.0,C9H19NO,3.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-223-maxT-lowconc,,volume,387.2833333333333,K+,0.0129175060227713,Ca+2,0.0129175060227713,H3O+,0.0129175060227713,,,,,,,,,,,Br-,0.038752518068314,F2NO4S2-,0.0129175060227713,,,,,,,,,,,,,C2H6O,3.0,C9H19NO,3.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-223-minT-highconc,,volume,245.0,K+,0.0274544078443158,Ca+2,0.0274544078443158,H3O+,0.0274544078443158,,,,,,,,,,,Br-,0.0823632235329474,F2NO4S2-,0.0274544078443158,,,,,,,,,,,,,C2H6O,3.0,C9H19NO,3.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-223-maxT-highconc,,volume,387.2833333333333,K+,0.0274544078443158,Ca+2,0.0274544078443158,H3O+,0.0274544078443158,,,,,,,,,,,Br-,0.0823632235329474,F2NO4S2-,0.0274544078443158,,,,,,,,,,,,,C2H6O,3.0,C9H19NO,3.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-224-minT-lowconc,,volume,219.87,Sr+2,0.0301408473864664,,,,,,,,,,,,,,,F2O2P-,0.0602816947729329,,,,,,,,,,,,,,,H2O,1.0,C2H6O,2.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-224-maxT-lowconc,,volume,352.83,Sr+2,0.0301408473864664,,,,,,,,,,,,,,,F2O2P-,0.0602816947729329,,,,,,,,,,,,,,,H2O,1.0,C2H6O,2.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-224-minT-highconc,,volume,219.87,Sr+2,0.0640602849700702,,,,,,,,,,,,,,,F2O2P-,0.1281205699401404,,,,,,,,,,,,,,,H2O,1.0,C2H6O,2.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-224-maxT-highconc,,volume,352.83,Sr+2,0.0640602849700702,,,,,,,,,,,,,,,F2O2P-,0.1281205699401404,,,,,,,,,,,,,,,H2O,1.0,C2H6O,2.0,C4H11NO,2.0,,,,,,,,,,,random +,aprotic-225-minT-lowconc,,volume,288.9075,Tl+3,0.0226056355398498,,,,,,,,,,,,,,,NO3-,0.0226056355398498,OH-,0.0226056355398498,CHO3-,0.0226056355398498,,,,,,,,,,,C3H6O3,2.0,,,,,,,,,,,,,,,random +,aprotic-225-maxT-lowconc,,volume,344.85,Tl+3,0.0226056355398498,,,,,,,,,,,,,,,NO3-,0.0226056355398498,OH-,0.0226056355398498,CHO3-,0.0226056355398498,,,,,,,,,,,C3H6O3,2.0,,,,,,,,,,,,,,,random +,aprotic-225-minT-highconc,,volume,288.9075,Tl+3,0.0480452137275526,,,,,,,,,,,,,,,NO3-,0.0480452137275526,OH-,0.0480452137275526,CHO3-,0.0480452137275526,,,,,,,,,,,C3H6O3,2.0,,,,,,,,,,,,,,,random +,aprotic-225-maxT-highconc,,volume,344.85,Tl+3,0.0480452137275526,,,,,,,,,,,,,,,NO3-,0.0480452137275526,OH-,0.0480452137275526,CHO3-,0.0480452137275526,,,,,,,,,,,C3H6O3,2.0,,,,,,,,,,,,,,,random +,protic-226-minT-lowconc,,volume,184.17,Al+3,0.0301408473864664,,,,,,,,,,,,,,,CH3O-,0.0452112710796997,O4P-3,0.0150704236932332,,,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-226-maxT-lowconc,,volume,320.815,Al+3,0.0301408473864664,,,,,,,,,,,,,,,CH3O-,0.0452112710796997,O4P-3,0.0150704236932332,,,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-226-minT-highconc,,volume,184.17,Al+3,0.0640602849700702,,,,,,,,,,,,,,,CH3O-,0.0960904274551053,O4P-3,0.0320301424850351,,,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-226-maxT-highconc,,volume,320.815,Al+3,0.0640602849700702,,,,,,,,,,,,,,,CH3O-,0.0960904274551053,O4P-3,0.0320301424850351,,,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-227-minT-lowconc,,volume,315.0,Cr+2,0.0150704236932332,Sr+2,0.0150704236932332,,,,,,,,,,,,,C2H3O2-,0.0452112710796997,NO3-,0.0150704236932332,,,,,,,,,,,,,CH4N2O,3.0,C6H15NO2,3.0,H2O,2.0,,,,,,,,,,,random +,protic-227-maxT-lowconc,,volume,407.7875,Cr+2,0.0150704236932332,Sr+2,0.0150704236932332,,,,,,,,,,,,,C2H3O2-,0.0452112710796997,NO3-,0.0150704236932332,,,,,,,,,,,,,CH4N2O,3.0,C6H15NO2,3.0,H2O,2.0,,,,,,,,,,,random +,protic-227-minT-highconc,,volume,315.0,Cr+2,0.0320301424850351,Sr+2,0.0320301424850351,,,,,,,,,,,,,C2H3O2-,0.0960904274551053,NO3-,0.0320301424850351,,,,,,,,,,,,,CH4N2O,3.0,C6H15NO2,3.0,H2O,2.0,,,,,,,,,,,random +,protic-227-maxT-highconc,,volume,407.7875,Cr+2,0.0320301424850351,Sr+2,0.0320301424850351,,,,,,,,,,,,,C2H3O2-,0.0960904274551053,NO3-,0.0320301424850351,,,,,,,,,,,,,CH4N2O,3.0,C6H15NO2,3.0,H2O,2.0,,,,,,,,,,,random +,protic-228-minT-lowconc,,volume,222.6,Ag+2,0.0129175060227713,Ni+2,0.0129175060227713,Cr+3,0.0129175060227713,,,,,,,,,,,CO3-2,0.0258350120455427,F2NO4S2-,0.0129175060227713,C6H2O4-2,0.0129175060227713,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-228-maxT-lowconc,,volume,420.85,Ag+2,0.0129175060227713,Ni+2,0.0129175060227713,Cr+3,0.0129175060227713,,,,,,,,,,,CO3-2,0.0258350120455427,F2NO4S2-,0.0129175060227713,C6H2O4-2,0.0129175060227713,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-228-minT-highconc,,volume,222.6,Ag+2,0.0274544078443158,Ni+2,0.0274544078443158,Cr+3,0.0274544078443158,,,,,,,,,,,CO3-2,0.0549088156886316,F2NO4S2-,0.0274544078443158,C6H2O4-2,0.0274544078443158,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-228-maxT-highconc,,volume,420.85,Ag+2,0.0274544078443158,Ni+2,0.0274544078443158,Cr+3,0.0274544078443158,,,,,,,,,,,CO3-2,0.0549088156886316,F2NO4S2-,0.0274544078443158,C6H2O4-2,0.0274544078443158,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-229-minT-lowconc,,volume,267.225,Cs+,0.0565140888496246,,,,,,,,,,,,,,,OH-,0.0113028177699249,O4P-3,0.0113028177699249,F6P-,0.0113028177699249,,,,,,,,,,,C2H6O,1.0,H2O,2.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-229-maxT-lowconc,,volume,374.775,Cs+,0.0565140888496246,,,,,,,,,,,,,,,OH-,0.0113028177699249,O4P-3,0.0113028177699249,F6P-,0.0113028177699249,,,,,,,,,,,C2H6O,1.0,H2O,2.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-229-minT-highconc,,volume,267.225,Cs+,0.1201130343188816,,,,,,,,,,,,,,,OH-,0.0240226068637763,O4P-3,0.0240226068637763,F6P-,0.0240226068637763,,,,,,,,,,,C2H6O,1.0,H2O,2.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-229-maxT-highconc,,volume,374.775,Cs+,0.1201130343188816,,,,,,,,,,,,,,,OH-,0.0240226068637763,O4P-3,0.0240226068637763,F6P-,0.0240226068637763,,,,,,,,,,,C2H6O,1.0,H2O,2.0,C9H19NO,1.0,,,,,,,,,,,random +,aprotic-230-minT-lowconc,,volume,268.185,Cu+,0.0180845084318799,Ba+2,0.0180845084318799,,,,,,,,,,,,,OH-,0.0361690168637598,AsF6-,0.0180845084318799,,,,,,,,,,,,,C3H7NO-dimethyl,1.0,CHBr3,3.0,C6H15O4P,3.0,,,,,,,,,,,random +,aprotic-230-maxT-lowconc,,volume,435.71071428571423,Cu+,0.0180845084318799,Ba+2,0.0180845084318799,,,,,,,,,,,,,OH-,0.0361690168637598,AsF6-,0.0180845084318799,,,,,,,,,,,,,C3H7NO-dimethyl,1.0,CHBr3,3.0,C6H15O4P,3.0,,,,,,,,,,,random +,aprotic-230-minT-highconc,,volume,268.185,Cu+,0.0384361709820421,Ba+2,0.0384361709820421,,,,,,,,,,,,,OH-,0.0768723419640842,AsF6-,0.0384361709820421,,,,,,,,,,,,,C3H7NO-dimethyl,1.0,CHBr3,3.0,C6H15O4P,3.0,,,,,,,,,,,random +,aprotic-230-maxT-highconc,,volume,435.71071428571423,Cu+,0.0384361709820421,Ba+2,0.0384361709820421,,,,,,,,,,,,,OH-,0.0768723419640842,AsF6-,0.0384361709820421,,,,,,,,,,,,,C3H7NO-dimethyl,1.0,CHBr3,3.0,C6H15O4P,3.0,,,,,,,,,,,random +,IL-231-minT-lowconc,,volume,300.0,Li+,0.1808450843187994,,,,,,,,,,,,,,,Cl-,0.0904225421593995,CH3O-,0.0904225421593995,,,,,,,,,,,,,C8H20NO+,2,CHO3-,1,F6P-,1,,,,,,,,,,,random +,IL-231-maxT-lowconc,,volume,400.0,Li+,0.1808450843187994,,,,,,,,,,,,,,,Cl-,0.0904225421593995,CH3O-,0.0904225421593995,,,,,,,,,,,,,C8H20NO+,2,CHO3-,1,F6P-,1,,,,,,,,,,,random +,IL-231-minT-highconc,,volume,300.0,Li+,0.3843617098204221,,,,,,,,,,,,,,,Cl-,0.1921808549102106,CH3O-,0.1921808549102106,,,,,,,,,,,,,C8H20NO+,2,CHO3-,1,F6P-,1,,,,,,,,,,,random +,IL-231-maxT-highconc,,volume,400.0,Li+,0.3843617098204221,,,,,,,,,,,,,,,Cl-,0.1921808549102106,CH3O-,0.1921808549102106,,,,,,,,,,,,,C8H20NO+,2,CHO3-,1,F6P-,1,,,,,,,,,,,random +,aq-232-minT-lowconc,,volume,286.65000000000003,Ni+2,0.0361690168637598,,,,,,,,,,,,,,,CO3-2,0.0180845084318799,Cl-,0.0361690168637598,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-232-maxT-lowconc,,volume,354.35,Ni+2,0.0361690168637598,,,,,,,,,,,,,,,CO3-2,0.0180845084318799,Cl-,0.0361690168637598,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-232-minT-highconc,,volume,286.65000000000003,Ni+2,0.0768723419640842,,,,,,,,,,,,,,,CO3-2,0.0384361709820421,Cl-,0.0768723419640842,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-232-maxT-highconc,,volume,354.35,Ni+2,0.0768723419640842,,,,,,,,,,,,,,,CO3-2,0.0384361709820421,Cl-,0.0768723419640842,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-233-minT-lowconc,,volume,266.49,Sr+2,0.0301408473864664,,,,,,,,,,,,,,,C2H3O2-,0.0602816947729329,,,,,,,,,,,,,,,CH3OH,2.0,H2O,2.0,C9H19NO,2.0,,,,,,,,,,,random +,protic-233-maxT-lowconc,,volume,377.3716666666666,Sr+2,0.0301408473864664,,,,,,,,,,,,,,,C2H3O2-,0.0602816947729329,,,,,,,,,,,,,,,CH3OH,2.0,H2O,2.0,C9H19NO,2.0,,,,,,,,,,,random +,protic-233-minT-highconc,,volume,266.49,Sr+2,0.0640602849700702,,,,,,,,,,,,,,,C2H3O2-,0.1281205699401404,,,,,,,,,,,,,,,CH3OH,2.0,H2O,2.0,C9H19NO,2.0,,,,,,,,,,,random +,protic-233-maxT-highconc,,volume,377.3716666666666,Sr+2,0.0640602849700702,,,,,,,,,,,,,,,C2H3O2-,0.1281205699401404,,,,,,,,,,,,,,,CH3OH,2.0,H2O,2.0,C9H19NO,2.0,,,,,,,,,,,random +,aprotic-234-minT-lowconc,,volume,317.3625,Zr+4,0.0129175060227713,Rb+,0.0129175060227713,,,,,,,,,,,,,F2O2P-,0.0516700240910854,CF3O3S-,0.0129175060227713,,,,,,,,,,,,,C2H6OS,3.0,C9H19NO,3.0,,,,,,,,,,,,,random +,aprotic-234-maxT-lowconc,,volume,447.925,Zr+4,0.0129175060227713,Rb+,0.0129175060227713,,,,,,,,,,,,,F2O2P-,0.0516700240910854,CF3O3S-,0.0129175060227713,,,,,,,,,,,,,C2H6OS,3.0,C9H19NO,3.0,,,,,,,,,,,,,random +,aprotic-234-minT-highconc,,volume,317.3625,Zr+4,0.0274544078443158,Rb+,0.0274544078443158,,,,,,,,,,,,,F2O2P-,0.1098176313772632,CF3O3S-,0.0274544078443158,,,,,,,,,,,,,C2H6OS,3.0,C9H19NO,3.0,,,,,,,,,,,,,random +,aprotic-234-maxT-highconc,,volume,447.925,Zr+4,0.0274544078443158,Rb+,0.0274544078443158,,,,,,,,,,,,,F2O2P-,0.1098176313772632,CF3O3S-,0.0274544078443158,,,,,,,,,,,,,C2H6OS,3.0,C9H19NO,3.0,,,,,,,,,,,,,random +,protic-235-minT-lowconc,,volume,184.17,Mn+2,0.0180845084318799,K+,0.0180845084318799,,,,,,,,,,,,,C2H3O2-,0.0542535252956397,,,,,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-235-maxT-lowconc,,volume,320.815,Mn+2,0.0180845084318799,K+,0.0180845084318799,,,,,,,,,,,,,C2H3O2-,0.0542535252956397,,,,,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-235-minT-highconc,,volume,184.17,Mn+2,0.0384361709820421,K+,0.0384361709820421,,,,,,,,,,,,,C2H3O2-,0.1153085129461263,,,,,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-235-maxT-highconc,,volume,320.815,Mn+2,0.0384361709820421,K+,0.0384361709820421,,,,,,,,,,,,,C2H3O2-,0.1153085129461263,,,,,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-236-minT-lowconc,,volume,225.6,OV+2,0.0361690168637598,,,,,,,,,,,,,,,CO3-2,0.0180845084318799,ClO4-,0.0361690168637598,,,,,,,,,,,,,C3H8O,1.0,C6H15NO2,3.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-236-maxT-lowconc,,volume,387.8171428571428,OV+2,0.0361690168637598,,,,,,,,,,,,,,,CO3-2,0.0180845084318799,ClO4-,0.0361690168637598,,,,,,,,,,,,,C3H8O,1.0,C6H15NO2,3.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-236-minT-highconc,,volume,225.6,OV+2,0.0768723419640842,,,,,,,,,,,,,,,CO3-2,0.0384361709820421,ClO4-,0.0768723419640842,,,,,,,,,,,,,C3H8O,1.0,C6H15NO2,3.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-236-maxT-highconc,,volume,387.8171428571428,OV+2,0.0768723419640842,,,,,,,,,,,,,,,CO3-2,0.0384361709820421,ClO4-,0.0768723419640842,,,,,,,,,,,,,C3H8O,1.0,C6H15NO2,3.0,C4H11NO,3.0,,,,,,,,,,,random +,aprotic-237-minT-lowconc,,volume,222.145,Hf+4,0.0113028177699249,Ba+2,0.0113028177699249,,,,,,,,,,,,,C9H18NO-,0.0565140888496246,C2F6NO4S2-,0.0113028177699249,,,,,,,,,,,,,C6H5NO2,1.0,C3H6O,2.0,,,,,,,,,,,,,random +,aprotic-237-maxT-lowconc,,volume,361.6016666666666,Hf+4,0.0113028177699249,Ba+2,0.0113028177699249,,,,,,,,,,,,,C9H18NO-,0.0565140888496246,C2F6NO4S2-,0.0113028177699249,,,,,,,,,,,,,C6H5NO2,1.0,C3H6O,2.0,,,,,,,,,,,,,random +,aprotic-237-minT-highconc,,volume,222.145,Hf+4,0.0240226068637763,Ba+2,0.0240226068637763,,,,,,,,,,,,,C9H18NO-,0.1201130343188816,C2F6NO4S2-,0.0240226068637763,,,,,,,,,,,,,C6H5NO2,1.0,C3H6O,2.0,,,,,,,,,,,,,random +,aprotic-237-maxT-highconc,,volume,361.6016666666666,Hf+4,0.0240226068637763,Ba+2,0.0240226068637763,,,,,,,,,,,,,C9H18NO-,0.1201130343188816,C2F6NO4S2-,0.0240226068637763,,,,,,,,,,,,,C6H5NO2,1.0,C3H6O,2.0,,,,,,,,,,,,,random +,aprotic-238-minT-lowconc,,volume,282.016875,Hf+4,0.0180845084318799,,,,,,,,,,,,,,,C9H18NO-,0.0542535252956397,C3H7O-,0.0180845084318799,,,,,,,,,,,,,C4H5N,3.0,CHBr3,2.0,C6H5NO2,3.0,,,,,,,,,,,random +,aprotic-238-maxT-lowconc,,volume,416.658125,Hf+4,0.0180845084318799,,,,,,,,,,,,,,,C9H18NO-,0.0542535252956397,C3H7O-,0.0180845084318799,,,,,,,,,,,,,C4H5N,3.0,CHBr3,2.0,C6H5NO2,3.0,,,,,,,,,,,random +,aprotic-238-minT-highconc,,volume,282.016875,Hf+4,0.0384361709820421,,,,,,,,,,,,,,,C9H18NO-,0.1153085129461263,C3H7O-,0.0384361709820421,,,,,,,,,,,,,C4H5N,3.0,CHBr3,2.0,C6H5NO2,3.0,,,,,,,,,,,random +,aprotic-238-maxT-highconc,,volume,416.658125,Hf+4,0.0384361709820421,,,,,,,,,,,,,,,C9H18NO-,0.1153085129461263,C3H7O-,0.0384361709820421,,,,,,,,,,,,,C4H5N,3.0,CHBr3,2.0,C6H5NO2,3.0,,,,,,,,,,,random +,protic-239-minT-lowconc,,volume,273.52500000000003,Li+,0.0452112710796997,,,,,,,,,,,,,,,C2F6NO4S2-,0.0452112710796997,,,,,,,,,,,,,,,C4H11NO,2.0,H2O,1.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-239-maxT-lowconc,,volume,388.55,Li+,0.0452112710796997,,,,,,,,,,,,,,,C2F6NO4S2-,0.0452112710796997,,,,,,,,,,,,,,,C4H11NO,2.0,H2O,1.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-239-minT-highconc,,volume,273.52500000000003,Li+,0.0960904274551053,,,,,,,,,,,,,,,C2F6NO4S2-,0.0960904274551053,,,,,,,,,,,,,,,C4H11NO,2.0,H2O,1.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-239-maxT-highconc,,volume,388.55,Li+,0.0960904274551053,,,,,,,,,,,,,,,C2F6NO4S2-,0.0960904274551053,,,,,,,,,,,,,,,C4H11NO,2.0,H2O,1.0,C9H19NO,1.0,,,,,,,,,,,random +,aprotic-240-minT-lowconc,,volume,292.635,In+3,0.0258350120455427,OV+2,0.0129175060227713,,,,,,,,,,,,,O4S-2,0.0516700240910854,,,,,,,,,,,,,,,C6H5NO2,1.0,,,,,,,,,,,,,,,random +,aprotic-240-maxT-lowconc,,volume,459.705,In+3,0.0258350120455427,OV+2,0.0129175060227713,,,,,,,,,,,,,O4S-2,0.0516700240910854,,,,,,,,,,,,,,,C6H5NO2,1.0,,,,,,,,,,,,,,,random +,aprotic-240-minT-highconc,,volume,292.635,In+3,0.0549088156886316,OV+2,0.0274544078443158,,,,,,,,,,,,,O4S-2,0.1098176313772632,,,,,,,,,,,,,,,C6H5NO2,1.0,,,,,,,,,,,,,,,random +,aprotic-240-maxT-highconc,,volume,459.705,In+3,0.0549088156886316,OV+2,0.0274544078443158,,,,,,,,,,,,,O4S-2,0.1098176313772632,,,,,,,,,,,,,,,C6H5NO2,1.0,,,,,,,,,,,,,,,random +,aprotic-241-minT-lowconc,,volume,249.9,Hg+2,0.0150704236932332,Sn+2,0.0150704236932332,,,,,,,,,,,,,BF4-,0.0301408473864664,C2F6NO4S2-,0.0150704236932332,F2O2P-,0.0150704236932332,,,,,,,,,,,C2H4Cl2-ethane,2.0,,,,,,,,,,,,,,,random +,aprotic-241-maxT-lowconc,,volume,338.2,Hg+2,0.0150704236932332,Sn+2,0.0150704236932332,,,,,,,,,,,,,BF4-,0.0301408473864664,C2F6NO4S2-,0.0150704236932332,F2O2P-,0.0150704236932332,,,,,,,,,,,C2H4Cl2-ethane,2.0,,,,,,,,,,,,,,,random +,aprotic-241-minT-highconc,,volume,249.9,Hg+2,0.0320301424850351,Sn+2,0.0320301424850351,,,,,,,,,,,,,BF4-,0.0640602849700702,C2F6NO4S2-,0.0320301424850351,F2O2P-,0.0320301424850351,,,,,,,,,,,C2H4Cl2-ethane,2.0,,,,,,,,,,,,,,,random +,aprotic-241-maxT-highconc,,volume,338.2,Hg+2,0.0320301424850351,Sn+2,0.0320301424850351,,,,,,,,,,,,,BF4-,0.0640602849700702,C2F6NO4S2-,0.0320301424850351,F2O2P-,0.0320301424850351,,,,,,,,,,,C2H4Cl2-ethane,2.0,,,,,,,,,,,,,,,random +,aprotic-242-minT-lowconc,,volume,294.0,Cu+2,0.0113028177699249,Zr+4,0.0113028177699249,,,,,,,,,,,,,Br-,0.0565140888496246,C3H7O-,0.0113028177699249,,,,,,,,,,,,,C6H18N3OP,3.0,,,,,,,,,,,,,,,random +,aprotic-242-maxT-lowconc,,volume,479.75,Cu+2,0.0113028177699249,Zr+4,0.0113028177699249,,,,,,,,,,,,,Br-,0.0565140888496246,C3H7O-,0.0113028177699249,,,,,,,,,,,,,C6H18N3OP,3.0,,,,,,,,,,,,,,,random +,aprotic-242-minT-highconc,,volume,294.0,Cu+2,0.0240226068637763,Zr+4,0.0240226068637763,,,,,,,,,,,,,Br-,0.1201130343188816,C3H7O-,0.0240226068637763,,,,,,,,,,,,,C6H18N3OP,3.0,,,,,,,,,,,,,,,random +,aprotic-242-maxT-highconc,,volume,479.75,Cu+2,0.0240226068637763,Zr+4,0.0240226068637763,,,,,,,,,,,,,Br-,0.1201130343188816,C3H7O-,0.0240226068637763,,,,,,,,,,,,,C6H18N3OP,3.0,,,,,,,,,,,,,,,random +,protic-243-minT-lowconc,,volume,212.59,Hg+2,0.0090422542159399,Cd+2,0.0090422542159399,Tl+3,0.0090422542159399,,,,,,,,,,,Cl-,0.0452112710796997,I-,0.0090422542159399,ClO4-,0.0090422542159399,,,,,,,,,,,C6H15NO2,3.0,C4H11NO,1.0,CH3OH,2.0,,,,,,,,,,,random +,protic-243-maxT-lowconc,,volume,379.2716666666666,Hg+2,0.0090422542159399,Cd+2,0.0090422542159399,Tl+3,0.0090422542159399,,,,,,,,,,,Cl-,0.0452112710796997,I-,0.0090422542159399,ClO4-,0.0090422542159399,,,,,,,,,,,C6H15NO2,3.0,C4H11NO,1.0,CH3OH,2.0,,,,,,,,,,,random +,protic-243-minT-highconc,,volume,212.59,Hg+2,0.019218085491021,Cd+2,0.019218085491021,Tl+3,0.019218085491021,,,,,,,,,,,Cl-,0.0960904274551053,I-,0.019218085491021,ClO4-,0.019218085491021,,,,,,,,,,,C6H15NO2,3.0,C4H11NO,1.0,CH3OH,2.0,,,,,,,,,,,random +,protic-243-maxT-highconc,,volume,379.2716666666666,Hg+2,0.019218085491021,Cd+2,0.019218085491021,Tl+3,0.019218085491021,,,,,,,,,,,Cl-,0.0960904274551053,I-,0.019218085491021,ClO4-,0.019218085491021,,,,,,,,,,,C6H15NO2,3.0,C4H11NO,1.0,CH3OH,2.0,,,,,,,,,,,random +,aprotic-244-minT-lowconc,,volume,276.15000000000003,Hg+2,0.0113028177699249,OV+2,0.0113028177699249,Cr+2,0.0113028177699249,,,,,,,,,,,C3H7O-,0.0339084533097748,AsF6-,0.0113028177699249,CO3-2,0.0113028177699249,,,,,,,,,,,C3H8O3S,1.0,,,,,,,,,,,,,,,random +,aprotic-244-maxT-lowconc,,volume,405.65,Hg+2,0.0113028177699249,OV+2,0.0113028177699249,Cr+2,0.0113028177699249,,,,,,,,,,,C3H7O-,0.0339084533097748,AsF6-,0.0113028177699249,CO3-2,0.0113028177699249,,,,,,,,,,,C3H8O3S,1.0,,,,,,,,,,,,,,,random +,aprotic-244-minT-highconc,,volume,276.15000000000003,Hg+2,0.0240226068637763,OV+2,0.0240226068637763,Cr+2,0.0240226068637763,,,,,,,,,,,C3H7O-,0.0720678205913289,AsF6-,0.0240226068637763,CO3-2,0.0240226068637763,,,,,,,,,,,C3H8O3S,1.0,,,,,,,,,,,,,,,random +,aprotic-244-maxT-highconc,,volume,405.65,Hg+2,0.0240226068637763,OV+2,0.0240226068637763,Cr+2,0.0240226068637763,,,,,,,,,,,C3H7O-,0.0720678205913289,AsF6-,0.0240226068637763,CO3-2,0.0240226068637763,,,,,,,,,,,C3H8O3S,1.0,,,,,,,,,,,,,,,random +,MS-245-minT,,number,1000.0,Mg+2,1.0,,,,,,,,,,,,,,,Cl-,2.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-245-maxT,,number,1300.0,Mg+2,1.0,,,,,,,,,,,,,,,Cl-,2.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-246-minT-lowconc,,volume,255.15,V+3,0.0150704236932332,Fe+3,0.0150704236932332,,,,,,,,,,,,,CO3-2,0.0301408473864664,AsF6-,0.0301408473864664,,,,,,,,,,,,,H2O,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-246-maxT-lowconc,,volume,365.75,V+3,0.0150704236932332,Fe+3,0.0150704236932332,,,,,,,,,,,,,CO3-2,0.0301408473864664,AsF6-,0.0301408473864664,,,,,,,,,,,,,H2O,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-246-minT-highconc,,volume,255.15,V+3,0.0320301424850351,Fe+3,0.0320301424850351,,,,,,,,,,,,,CO3-2,0.0640602849700702,AsF6-,0.0640602849700702,,,,,,,,,,,,,H2O,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-246-maxT-highconc,,volume,365.75,V+3,0.0320301424850351,Fe+3,0.0320301424850351,,,,,,,,,,,,,CO3-2,0.0640602849700702,AsF6-,0.0640602849700702,,,,,,,,,,,,,H2O,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,aq-247-minT-lowconc,,volume,286.65000000000003,Hg+2,0.0150704236932332,V+2,0.0150704236932332,,,,,,,,,,,,,C2H5O-,0.0602816947729329,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-247-maxT-lowconc,,volume,354.35,Hg+2,0.0150704236932332,V+2,0.0150704236932332,,,,,,,,,,,,,C2H5O-,0.0602816947729329,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-247-minT-highconc,,volume,286.65000000000003,Hg+2,0.0320301424850351,V+2,0.0320301424850351,,,,,,,,,,,,,C2H5O-,0.1281205699401404,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-247-maxT-highconc,,volume,354.35,Hg+2,0.0320301424850351,V+2,0.0320301424850351,,,,,,,,,,,,,C2H5O-,0.1281205699401404,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-248-minT-lowconc,,volume,217.175,Cu+2,0.0301408473864664,,,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,C2H6O,1.0,C6H15NO2,3.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-248-maxT-lowconc,,volume,384.4333333333333,Cu+2,0.0301408473864664,,,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,C2H6O,1.0,C6H15NO2,3.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-248-minT-highconc,,volume,217.175,Cu+2,0.0640602849700702,,,,,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,C2H6O,1.0,C6H15NO2,3.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-248-maxT-highconc,,volume,384.4333333333333,Cu+2,0.0640602849700702,,,,,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,C2H6O,1.0,C6H15NO2,3.0,C4H11NO,2.0,,,,,,,,,,,random +,IL-249-minT-lowconc,,volume,300.0,Mn+2,0.0904225421593995,Ca+2,0.0904225421593995,Sn+2,0.0904225421593995,,,,,,,,,,,NO3-,0.36169016863759984,BH4-,0.0904225421593995,AsF6-,0.0904225421593995,,,,,,,,,,,C6H11N2+,1,C5H14NO+,1,BF4-,2,,,,,,,,,,,random +,IL-249-maxT-lowconc,,volume,400.0,Mn+2,0.0904225421593995,Ca+2,0.0904225421593995,Sn+2,0.0904225421593995,,,,,,,,,,,NO3-,0.36169016863759984,BH4-,0.0904225421593995,AsF6-,0.0904225421593995,,,,,,,,,,,C6H11N2+,1,C5H14NO+,1,BF4-,2,,,,,,,,,,,random +,IL-249-minT-highconc,,volume,300.0,Mn+2,0.1921808549102106,Ca+2,0.1921808549102106,Sn+2,0.1921808549102106,,,,,,,,,,,NO3-,0.7687234196408465,BH4-,0.1921808549102106,AsF6-,0.1921808549102106,,,,,,,,,,,C6H11N2+,1,C5H14NO+,1,BF4-,2,,,,,,,,,,,random +,IL-249-maxT-highconc,,volume,400.0,Mn+2,0.1921808549102106,Ca+2,0.1921808549102106,Sn+2,0.1921808549102106,,,,,,,,,,,NO3-,0.7687234196408465,BH4-,0.1921808549102106,AsF6-,0.1921808549102106,,,,,,,,,,,C6H11N2+,1,C5H14NO+,1,BF4-,2,,,,,,,,,,,random +,MS-250-minT,,number,1000.0,Hg+2,5.0,,,,,,,,,,,,,,,O4S-2,1.0,I-,5.0,ClO4-,3.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-250-maxT,,number,1300.0,Hg+2,5.0,,,,,,,,,,,,,,,O4S-2,1.0,I-,5.0,ClO4-,3.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-251-minT-lowconc,,volume,253.26,Mg+2,0.0301408473864664,,,,,,,,,,,,,,,F2O2P-,0.0301408473864664,C2H3O2-,0.0150704236932332,Cl-,0.0150704236932332,,,,,,,,,,,C3H7NO-dimethyl,3.0,C4H8O2,3.0,,,,,,,,,,,,,random +,aprotic-251-maxT-lowconc,,volume,393.8225,Mg+2,0.0301408473864664,,,,,,,,,,,,,,,F2O2P-,0.0301408473864664,C2H3O2-,0.0150704236932332,Cl-,0.0150704236932332,,,,,,,,,,,C3H7NO-dimethyl,3.0,C4H8O2,3.0,,,,,,,,,,,,,random +,aprotic-251-minT-highconc,,volume,253.26,Mg+2,0.0640602849700702,,,,,,,,,,,,,,,F2O2P-,0.0640602849700702,C2H3O2-,0.0320301424850351,Cl-,0.0320301424850351,,,,,,,,,,,C3H7NO-dimethyl,3.0,C4H8O2,3.0,,,,,,,,,,,,,random +,aprotic-251-maxT-highconc,,volume,393.8225,Mg+2,0.0640602849700702,,,,,,,,,,,,,,,F2O2P-,0.0640602849700702,C2H3O2-,0.0320301424850351,Cl-,0.0320301424850351,,,,,,,,,,,C3H7NO-dimethyl,3.0,C4H8O2,3.0,,,,,,,,,,,,,random +,protic-252-minT-lowconc,,volume,234.15,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,C3H7O-,0.0301408473864664,CF3O3S-,0.0301408473864664,,,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-252-maxT-lowconc,,volume,355.3,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,C3H7O-,0.0301408473864664,CF3O3S-,0.0301408473864664,,,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-252-minT-highconc,,volume,234.15,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,C3H7O-,0.0640602849700702,CF3O3S-,0.0640602849700702,,,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-252-maxT-highconc,,volume,355.3,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,C3H7O-,0.0640602849700702,CF3O3S-,0.0640602849700702,,,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,IL-253-minT-lowconc,,volume,300.0,H4N+,0.0904225421593995,,,,,,,,,,,,,,,NO3-,0.0904225421593995,,,,,,,,,,,,,,,C4H12NO+,1,C9H20N+piper,1,C12H14N2+2,1,C2F6NO4S2-,4,,,,,,,,,random +,IL-253-maxT-lowconc,,volume,400.0,H4N+,0.0904225421593995,,,,,,,,,,,,,,,NO3-,0.0904225421593995,,,,,,,,,,,,,,,C4H12NO+,1,C9H20N+piper,1,C12H14N2+2,1,C2F6NO4S2-,4,,,,,,,,,random +,IL-253-minT-highconc,,volume,300.0,H4N+,0.1921808549102106,,,,,,,,,,,,,,,NO3-,0.1921808549102106,,,,,,,,,,,,,,,C4H12NO+,1,C9H20N+piper,1,C12H14N2+2,1,C2F6NO4S2-,4,,,,,,,,,random +,IL-253-maxT-highconc,,volume,400.0,H4N+,0.1921808549102106,,,,,,,,,,,,,,,NO3-,0.1921808549102106,,,,,,,,,,,,,,,C4H12NO+,1,C9H20N+piper,1,C12H14N2+2,1,C2F6NO4S2-,4,,,,,,,,,random +,aprotic-254-minT-lowconc,,volume,259.63875,Pt+2,0.0301408473864664,Li+,0.0060281694772933,,,,,,,,,,,,,F2NO4S2-,0.0301408473864664,O4P-3,0.0060281694772933,NO3-,0.0180845084318799,,,,,,,,,,,C3H6O3,3.0,C6H15O4P,2.0,C4H6O3,1.0,,,,,,,,,,,random +,aprotic-254-maxT-lowconc,,volume,408.5,Pt+2,0.0301408473864664,Li+,0.0060281694772933,,,,,,,,,,,,,F2NO4S2-,0.0301408473864664,O4P-3,0.0060281694772933,NO3-,0.0180845084318799,,,,,,,,,,,C3H6O3,3.0,C6H15O4P,2.0,C4H6O3,1.0,,,,,,,,,,,random +,aprotic-254-minT-highconc,,volume,259.63875,Pt+2,0.0640602849700702,Li+,0.012812056994014,,,,,,,,,,,,,F2NO4S2-,0.0640602849700702,O4P-3,0.012812056994014,NO3-,0.0384361709820421,,,,,,,,,,,C3H6O3,3.0,C6H15O4P,2.0,C4H6O3,1.0,,,,,,,,,,,random +,aprotic-254-maxT-highconc,,volume,408.5,Pt+2,0.0640602849700702,Li+,0.012812056994014,,,,,,,,,,,,,F2NO4S2-,0.0640602849700702,O4P-3,0.012812056994014,NO3-,0.0384361709820421,,,,,,,,,,,C3H6O3,3.0,C6H15O4P,2.0,C4H6O3,1.0,,,,,,,,,,,random +,protic-255-minT-lowconc,,volume,198.625,Pt+2,0.0180845084318799,Ba+2,0.0180845084318799,,,,,,,,,,,,,C6H2O4-2,0.0180845084318799,F2O2P-,0.0361690168637598,,,,,,,,,,,,,C2H6O,1.0,C6H15NO2,2.0,C3H8O,3.0,,,,,,,,,,,random +,protic-255-maxT-lowconc,,volume,364.7683333333334,Pt+2,0.0180845084318799,Ba+2,0.0180845084318799,,,,,,,,,,,,,C6H2O4-2,0.0180845084318799,F2O2P-,0.0361690168637598,,,,,,,,,,,,,C2H6O,1.0,C6H15NO2,2.0,C3H8O,3.0,,,,,,,,,,,random +,protic-255-minT-highconc,,volume,198.625,Pt+2,0.0384361709820421,Ba+2,0.0384361709820421,,,,,,,,,,,,,C6H2O4-2,0.0384361709820421,F2O2P-,0.0768723419640842,,,,,,,,,,,,,C2H6O,1.0,C6H15NO2,2.0,C3H8O,3.0,,,,,,,,,,,random +,protic-255-maxT-highconc,,volume,364.7683333333334,Pt+2,0.0384361709820421,Ba+2,0.0384361709820421,,,,,,,,,,,,,C6H2O4-2,0.0384361709820421,F2O2P-,0.0768723419640842,,,,,,,,,,,,,C2H6O,1.0,C6H15NO2,2.0,C3H8O,3.0,,,,,,,,,,,random +,aprotic-256-minT-lowconc,,volume,240.45,O2V+,0.0602816947729329,,,,,,,,,,,,,,,C6H2O4-2,0.0301408473864664,,,,,,,,,,,,,,,C6H5F,3.0,,,,,,,,,,,,,,,random +,aprotic-256-maxT-lowconc,,volume,340.1,O2V+,0.0602816947729329,,,,,,,,,,,,,,,C6H2O4-2,0.0301408473864664,,,,,,,,,,,,,,,C6H5F,3.0,,,,,,,,,,,,,,,random +,aprotic-256-minT-highconc,,volume,240.45,O2V+,0.1281205699401404,,,,,,,,,,,,,,,C6H2O4-2,0.0640602849700702,,,,,,,,,,,,,,,C6H5F,3.0,,,,,,,,,,,,,,,random +,aprotic-256-maxT-highconc,,volume,340.1,O2V+,0.1281205699401404,,,,,,,,,,,,,,,C6H2O4-2,0.0640602849700702,,,,,,,,,,,,,,,C6H5F,3.0,,,,,,,,,,,,,,,random +,protic-257-minT-lowconc,,volume,247.8525,Be+2,0.0150704236932332,Co+2,0.0150704236932332,,,,,,,,,,,,,BF4-,0.0602816947729329,,,,,,,,,,,,,,,C6H15NO2,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-257-maxT-lowconc,,volume,433.8175,Be+2,0.0150704236932332,Co+2,0.0150704236932332,,,,,,,,,,,,,BF4-,0.0602816947729329,,,,,,,,,,,,,,,C6H15NO2,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-257-minT-highconc,,volume,247.8525,Be+2,0.0320301424850351,Co+2,0.0320301424850351,,,,,,,,,,,,,BF4-,0.1281205699401404,,,,,,,,,,,,,,,C6H15NO2,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-257-maxT-highconc,,volume,433.8175,Be+2,0.0320301424850351,Co+2,0.0320301424850351,,,,,,,,,,,,,BF4-,0.1281205699401404,,,,,,,,,,,,,,,C6H15NO2,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,aprotic-258-minT-lowconc,,volume,259.35,Cr+2,0.0180845084318799,Ti+,0.0180845084318799,,,,,,,,,,,,,NO3-,0.0542535252956397,,,,,,,,,,,,,,,C4H8O3,1.0,C4H5F3O2,1.0,,,,,,,,,,,,,random +,aprotic-258-maxT-lowconc,,volume,346.75,Cr+2,0.0180845084318799,Ti+,0.0180845084318799,,,,,,,,,,,,,NO3-,0.0542535252956397,,,,,,,,,,,,,,,C4H8O3,1.0,C4H5F3O2,1.0,,,,,,,,,,,,,random +,aprotic-258-minT-highconc,,volume,259.35,Cr+2,0.0384361709820421,Ti+,0.0384361709820421,,,,,,,,,,,,,NO3-,0.1153085129461263,,,,,,,,,,,,,,,C4H8O3,1.0,C4H5F3O2,1.0,,,,,,,,,,,,,random +,aprotic-258-maxT-highconc,,volume,346.75,Cr+2,0.0384361709820421,Ti+,0.0384361709820421,,,,,,,,,,,,,NO3-,0.1153085129461263,,,,,,,,,,,,,,,C4H8O3,1.0,C4H5F3O2,1.0,,,,,,,,,,,,,random +,aprotic-259-minT-lowconc,,volume,286.475,Pd+2,0.0301408473864664,,,,,,,,,,,,,,,F2NO4S2-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,C3H4O3,2.0,C4H8O3,3.0,,,,,,,,,,,random +,aprotic-259-maxT-lowconc,,volume,401.85,Pd+2,0.0301408473864664,,,,,,,,,,,,,,,F2NO4S2-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,C3H4O3,2.0,C4H8O3,3.0,,,,,,,,,,,random +,aprotic-259-minT-highconc,,volume,286.475,Pd+2,0.0640602849700702,,,,,,,,,,,,,,,F2NO4S2-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,C3H4O3,2.0,C4H8O3,3.0,,,,,,,,,,,random +,aprotic-259-maxT-highconc,,volume,401.85,Pd+2,0.0640602849700702,,,,,,,,,,,,,,,F2NO4S2-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,C3H4O3,2.0,C4H8O3,3.0,,,,,,,,,,,random +,MS-260-minT,,number,1000.0,Co+2,1.0,Cu+2,1.0,,,,,,,,,,,,,NO3-,2.0,CO3-2,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-260-maxT,,number,1300.0,Co+2,1.0,Cu+2,1.0,,,,,,,,,,,,,NO3-,2.0,CO3-2,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-261-minT-lowconc,,volume,244.95,Ag+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,,,Br-,0.0602816947729329,,,,,,,,,,,,,,,C4H11NO,3.0,C6H15NO2,3.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-261-maxT-lowconc,,volume,404.83571428571423,Ag+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,,,Br-,0.0602816947729329,,,,,,,,,,,,,,,C4H11NO,3.0,C6H15NO2,3.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-261-minT-highconc,,volume,244.95,Ag+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,,,Br-,0.1281205699401404,,,,,,,,,,,,,,,C4H11NO,3.0,C6H15NO2,3.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-261-maxT-highconc,,volume,404.83571428571423,Ag+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,,,Br-,0.1281205699401404,,,,,,,,,,,,,,,C4H11NO,3.0,C6H15NO2,3.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-262-minT-lowconc,,volume,254.625,Y+3,0.0129175060227713,Ni+2,0.0129175060227713,,,,,,,,,,,,,ClO4-,0.0645875301138567,,,,,,,,,,,,,,,H2O,3.0,C6H15NO2,3.0,,,,,,,,,,,,,random +,protic-262-maxT-lowconc,,volume,387.6,Y+3,0.0129175060227713,Ni+2,0.0129175060227713,,,,,,,,,,,,,ClO4-,0.0645875301138567,,,,,,,,,,,,,,,H2O,3.0,C6H15NO2,3.0,,,,,,,,,,,,,random +,protic-262-minT-highconc,,volume,254.625,Y+3,0.0274544078443158,Ni+2,0.0274544078443158,,,,,,,,,,,,,ClO4-,0.137272039221579,,,,,,,,,,,,,,,H2O,3.0,C6H15NO2,3.0,,,,,,,,,,,,,random +,protic-262-maxT-highconc,,volume,387.6,Y+3,0.0274544078443158,Ni+2,0.0274544078443158,,,,,,,,,,,,,ClO4-,0.137272039221579,,,,,,,,,,,,,,,H2O,3.0,C6H15NO2,3.0,,,,,,,,,,,,,random +,aprotic-263-minT-lowconc,,volume,185.115,Hg+2,0.0301408473864664,,,,,,,,,,,,,,,CH3O-,0.0301408473864664,Cl-,0.0301408473864664,,,,,,,,,,,,,CH2Cl2,3.0,,,,,,,,,,,,,,,random +,aprotic-263-maxT-lowconc,,volume,296.97,Hg+2,0.0301408473864664,,,,,,,,,,,,,,,CH3O-,0.0301408473864664,Cl-,0.0301408473864664,,,,,,,,,,,,,CH2Cl2,3.0,,,,,,,,,,,,,,,random +,aprotic-263-minT-highconc,,volume,185.115,Hg+2,0.0640602849700702,,,,,,,,,,,,,,,CH3O-,0.0640602849700702,Cl-,0.0640602849700702,,,,,,,,,,,,,CH2Cl2,3.0,,,,,,,,,,,,,,,random +,aprotic-263-maxT-highconc,,volume,296.97,Hg+2,0.0640602849700702,,,,,,,,,,,,,,,CH3O-,0.0640602849700702,Cl-,0.0640602849700702,,,,,,,,,,,,,CH2Cl2,3.0,,,,,,,,,,,,,,,random +,protic-264-minT-lowconc,,volume,322.68,Fe+2,0.0150704236932332,Hg+2,0.0150704236932332,,,,,,,,,,,,,C2H5O-,0.0452112710796997,CH3O-,0.0150704236932332,,,,,,,,,,,,,C2H6O2,2.0,CH4N2O,2.0,H2O,3.0,,,,,,,,,,,random +,protic-264-maxT-lowconc,,volume,402.47428571428566,Fe+2,0.0150704236932332,Hg+2,0.0150704236932332,,,,,,,,,,,,,C2H5O-,0.0452112710796997,CH3O-,0.0150704236932332,,,,,,,,,,,,,C2H6O2,2.0,CH4N2O,2.0,H2O,3.0,,,,,,,,,,,random +,protic-264-minT-highconc,,volume,322.68,Fe+2,0.0320301424850351,Hg+2,0.0320301424850351,,,,,,,,,,,,,C2H5O-,0.0960904274551053,CH3O-,0.0320301424850351,,,,,,,,,,,,,C2H6O2,2.0,CH4N2O,2.0,H2O,3.0,,,,,,,,,,,random +,protic-264-maxT-highconc,,volume,402.47428571428566,Fe+2,0.0320301424850351,Hg+2,0.0320301424850351,,,,,,,,,,,,,C2H5O-,0.0960904274551053,CH3O-,0.0320301424850351,,,,,,,,,,,,,C2H6O2,2.0,CH4N2O,2.0,H2O,3.0,,,,,,,,,,,random +,aprotic-265-minT-lowconc,,volume,297.36,Na+,0.0516700240910854,,,,,,,,,,,,,,,CO3-2,0.0129175060227713,BH4-,0.0129175060227713,CH3O-,0.0129175060227713,,,,,,,,,,,C2H4Br2,1.0,,,,,,,,,,,,,,,random +,aprotic-265-maxT-lowconc,,volume,385.7,Na+,0.0516700240910854,,,,,,,,,,,,,,,CO3-2,0.0129175060227713,BH4-,0.0129175060227713,CH3O-,0.0129175060227713,,,,,,,,,,,C2H4Br2,1.0,,,,,,,,,,,,,,,random +,aprotic-265-minT-highconc,,volume,297.36,Na+,0.1098176313772632,,,,,,,,,,,,,,,CO3-2,0.0274544078443158,BH4-,0.0274544078443158,CH3O-,0.0274544078443158,,,,,,,,,,,C2H4Br2,1.0,,,,,,,,,,,,,,,random +,aprotic-265-maxT-highconc,,volume,385.7,Na+,0.1098176313772632,,,,,,,,,,,,,,,CO3-2,0.0274544078443158,BH4-,0.0274544078443158,CH3O-,0.0274544078443158,,,,,,,,,,,C2H4Br2,1.0,,,,,,,,,,,,,,,random +,protic-266-minT-lowconc,,volume,234.15,Sr+2,0.0150704236932332,V+3,0.0150704236932332,,,,,,,,,,,,,C4H6F3O2-,0.0301408473864664,O4S-2,0.0150704236932332,AsF6-,0.0150704236932332,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-266-maxT-lowconc,,volume,355.3,Sr+2,0.0150704236932332,V+3,0.0150704236932332,,,,,,,,,,,,,C4H6F3O2-,0.0301408473864664,O4S-2,0.0150704236932332,AsF6-,0.0150704236932332,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-266-minT-highconc,,volume,234.15,Sr+2,0.0320301424850351,V+3,0.0320301424850351,,,,,,,,,,,,,C4H6F3O2-,0.0640602849700702,O4S-2,0.0320301424850351,AsF6-,0.0320301424850351,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-266-maxT-highconc,,volume,355.3,Sr+2,0.0320301424850351,V+3,0.0320301424850351,,,,,,,,,,,,,C4H6F3O2-,0.0640602849700702,O4S-2,0.0320301424850351,AsF6-,0.0320301424850351,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,MS-267-minT,,number,1000.0,Rb+,5.0,,,,,,,,,,,,,,,I-,1.0,NO3-,1.0,O4P-3,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-267-maxT,,number,1300.0,Rb+,5.0,,,,,,,,,,,,,,,I-,1.0,NO3-,1.0,O4P-3,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-268-minT-lowconc,,volume,229.95,Pt+2,0.0301408473864664,,,,,,,,,,,,,,,ClO4-,0.0602816947729329,,,,,,,,,,,,,,,H2O,2.0,C4H11NO,3.0,C2H6O,2.0,,,,,,,,,,,random +,protic-268-maxT-lowconc,,volume,348.7857142857142,Pt+2,0.0301408473864664,,,,,,,,,,,,,,,ClO4-,0.0602816947729329,,,,,,,,,,,,,,,H2O,2.0,C4H11NO,3.0,C2H6O,2.0,,,,,,,,,,,random +,protic-268-minT-highconc,,volume,229.95,Pt+2,0.0640602849700702,,,,,,,,,,,,,,,ClO4-,0.1281205699401404,,,,,,,,,,,,,,,H2O,2.0,C4H11NO,3.0,C2H6O,2.0,,,,,,,,,,,random +,protic-268-maxT-highconc,,volume,348.7857142857142,Pt+2,0.0640602849700702,,,,,,,,,,,,,,,ClO4-,0.1281205699401404,,,,,,,,,,,,,,,H2O,2.0,C4H11NO,3.0,C2H6O,2.0,,,,,,,,,,,random +,aprotic-269-minT-lowconc,,volume,303.639,Mn+2,0.0082202311053999,Al+3,0.0082202311053999,V+3,0.0082202311053999,,,,,,,,,,,BH4-,0.0657618488431996,,,,,,,,,,,,,,,CHBr3,3.0,C4H8O2S,2.0,,,,,,,,,,,,,random +,aprotic-269-maxT-lowconc,,volume,452.865,Mn+2,0.0082202311053999,Al+3,0.0082202311053999,V+3,0.0082202311053999,,,,,,,,,,,BH4-,0.0657618488431996,,,,,,,,,,,,,,,CHBr3,3.0,C4H8O2S,2.0,,,,,,,,,,,,,random +,aprotic-269-minT-highconc,,volume,303.639,Mn+2,0.0174709868100191,Al+3,0.0174709868100191,V+3,0.0174709868100191,,,,,,,,,,,BH4-,0.1397678944801531,,,,,,,,,,,,,,,CHBr3,3.0,C4H8O2S,2.0,,,,,,,,,,,,,random +,aprotic-269-maxT-highconc,,volume,452.865,Mn+2,0.0174709868100191,Al+3,0.0174709868100191,V+3,0.0174709868100191,,,,,,,,,,,BH4-,0.1397678944801531,,,,,,,,,,,,,,,CHBr3,3.0,C4H8O2S,2.0,,,,,,,,,,,,,random +,aprotic-270-minT-lowconc,,volume,219.03000000000003,Zr+4,0.0075352118466166,Zn+2,0.0075352118466166,In+3,0.0075352118466166,,,,,,,,,,,C4H6F3O2-,0.0376760592330831,C2H5O-,0.0301408473864664,,,,,,,,,,,,,C6H5F,3.0,C3H6O,2.0,,,,,,,,,,,,,random +,aprotic-270-maxT-lowconc,,volume,329.08,Zr+4,0.0075352118466166,Zn+2,0.0075352118466166,In+3,0.0075352118466166,,,,,,,,,,,C4H6F3O2-,0.0376760592330831,C2H5O-,0.0301408473864664,,,,,,,,,,,,,C6H5F,3.0,C3H6O,2.0,,,,,,,,,,,,,random +,aprotic-270-minT-highconc,,volume,219.03000000000003,Zr+4,0.0160150712425175,Zn+2,0.0160150712425175,In+3,0.0160150712425175,,,,,,,,,,,C4H6F3O2-,0.0800753562125877,C2H5O-,0.0640602849700702,,,,,,,,,,,,,C6H5F,3.0,C3H6O,2.0,,,,,,,,,,,,,random +,aprotic-270-maxT-highconc,,volume,329.08,Zr+4,0.0160150712425175,Zn+2,0.0160150712425175,In+3,0.0160150712425175,,,,,,,,,,,C4H6F3O2-,0.0800753562125877,C2H5O-,0.0640602849700702,,,,,,,,,,,,,C6H5F,3.0,C3H6O,2.0,,,,,,,,,,,,,random +,protic-271-minT-lowconc,,volume,210.7,OV+2,0.0180845084318799,Na+,0.0180845084318799,,,,,,,,,,,,,C9H18NO-,0.0180845084318799,NO3-,0.0180845084318799,C4BO8-,0.0180845084318799,,,,,,,,,,,C3H8O,3.0,C6H15NO2,2.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-271-maxT-lowconc,,volume,371.1016666666666,OV+2,0.0180845084318799,Na+,0.0180845084318799,,,,,,,,,,,,,C9H18NO-,0.0180845084318799,NO3-,0.0180845084318799,C4BO8-,0.0180845084318799,,,,,,,,,,,C3H8O,3.0,C6H15NO2,2.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-271-minT-highconc,,volume,210.7,OV+2,0.0384361709820421,Na+,0.0384361709820421,,,,,,,,,,,,,C9H18NO-,0.0384361709820421,NO3-,0.0384361709820421,C4BO8-,0.0384361709820421,,,,,,,,,,,C3H8O,3.0,C6H15NO2,2.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-271-maxT-highconc,,volume,371.1016666666666,OV+2,0.0384361709820421,Na+,0.0384361709820421,,,,,,,,,,,,,C9H18NO-,0.0384361709820421,NO3-,0.0384361709820421,C4BO8-,0.0384361709820421,,,,,,,,,,,C3H8O,3.0,C6H15NO2,2.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-272-minT-lowconc,,volume,225.162,Fe+2,0.0150704236932332,Ag+2,0.0150704236932332,,,,,,,,,,,,,BF4-,0.0602816947729329,,,,,,,,,,,,,,,CH3OH,3.0,H2O,2.0,,,,,,,,,,,,,random +,protic-272-maxT-lowconc,,volume,334.229,Fe+2,0.0150704236932332,Ag+2,0.0150704236932332,,,,,,,,,,,,,BF4-,0.0602816947729329,,,,,,,,,,,,,,,CH3OH,3.0,H2O,2.0,,,,,,,,,,,,,random +,protic-272-minT-highconc,,volume,225.162,Fe+2,0.0320301424850351,Ag+2,0.0320301424850351,,,,,,,,,,,,,BF4-,0.1281205699401404,,,,,,,,,,,,,,,CH3OH,3.0,H2O,2.0,,,,,,,,,,,,,random +,protic-272-maxT-highconc,,volume,334.229,Fe+2,0.0320301424850351,Ag+2,0.0320301424850351,,,,,,,,,,,,,BF4-,0.1281205699401404,,,,,,,,,,,,,,,CH3OH,3.0,H2O,2.0,,,,,,,,,,,,,random +,aprotic-273-minT-lowconc,,volume,266.105,Hg+2,0.0301408473864664,,,,,,,,,,,,,,,CHO3-,0.0301408473864664,CH3O-,0.0150704236932332,AsF6-,0.0150704236932332,,,,,,,,,,,C6H15N,1.0,C4H8O2S,2.0,,,,,,,,,,,,,random +,aprotic-273-maxT-lowconc,,volume,468.0333333333333,Hg+2,0.0301408473864664,,,,,,,,,,,,,,,CHO3-,0.0301408473864664,CH3O-,0.0150704236932332,AsF6-,0.0150704236932332,,,,,,,,,,,C6H15N,1.0,C4H8O2S,2.0,,,,,,,,,,,,,random +,aprotic-273-minT-highconc,,volume,266.105,Hg+2,0.0640602849700702,,,,,,,,,,,,,,,CHO3-,0.0640602849700702,CH3O-,0.0320301424850351,AsF6-,0.0320301424850351,,,,,,,,,,,C6H15N,1.0,C4H8O2S,2.0,,,,,,,,,,,,,random +,aprotic-273-maxT-highconc,,volume,468.0333333333333,Hg+2,0.0640602849700702,,,,,,,,,,,,,,,CHO3-,0.0640602849700702,CH3O-,0.0320301424850351,AsF6-,0.0320301424850351,,,,,,,,,,,C6H15N,1.0,C4H8O2S,2.0,,,,,,,,,,,,,random +,aprotic-274-minT-lowconc,,volume,248.955,Ca+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,,,C2F6NO4S2-,0.0301408473864664,OH-,0.0150704236932332,NO3-,0.0150704236932332,,,,,,,,,,,C4H6O3,2.0,C4H5N,2.0,,,,,,,,,,,,,random +,aprotic-274-maxT-lowconc,,volume,436.525,Ca+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,,,C2F6NO4S2-,0.0301408473864664,OH-,0.0150704236932332,NO3-,0.0150704236932332,,,,,,,,,,,C4H6O3,2.0,C4H5N,2.0,,,,,,,,,,,,,random +,aprotic-274-minT-highconc,,volume,248.955,Ca+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,,,C2F6NO4S2-,0.0640602849700702,OH-,0.0320301424850351,NO3-,0.0320301424850351,,,,,,,,,,,C4H6O3,2.0,C4H5N,2.0,,,,,,,,,,,,,random +,aprotic-274-maxT-highconc,,volume,436.525,Ca+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,,,C2F6NO4S2-,0.0640602849700702,OH-,0.0320301424850351,NO3-,0.0320301424850351,,,,,,,,,,,C4H6O3,2.0,C4H5N,2.0,,,,,,,,,,,,,random +,aprotic-275-minT-lowconc,,volume,290.325,Tl+3,0.0226056355398498,,,,,,,,,,,,,,,BH4-,0.0452112710796997,C2H3O2-,0.0226056355398498,,,,,,,,,,,,,C3H3FO3,2.0,CH3NO2,2.0,,,,,,,,,,,,,random +,aprotic-275-maxT-lowconc,,volume,402.42,Tl+3,0.0226056355398498,,,,,,,,,,,,,,,BH4-,0.0452112710796997,C2H3O2-,0.0226056355398498,,,,,,,,,,,,,C3H3FO3,2.0,CH3NO2,2.0,,,,,,,,,,,,,random +,aprotic-275-minT-highconc,,volume,290.325,Tl+3,0.0480452137275526,,,,,,,,,,,,,,,BH4-,0.0960904274551053,C2H3O2-,0.0480452137275526,,,,,,,,,,,,,C3H3FO3,2.0,CH3NO2,2.0,,,,,,,,,,,,,random +,aprotic-275-maxT-highconc,,volume,402.42,Tl+3,0.0480452137275526,,,,,,,,,,,,,,,BH4-,0.0960904274551053,C2H3O2-,0.0480452137275526,,,,,,,,,,,,,C3H3FO3,2.0,CH3NO2,2.0,,,,,,,,,,,,,random +,aprotic-276-minT-lowconc,,volume,239.05,Ni+2,0.0301408473864664,,,,,,,,,,,,,,,Cl-,0.0602816947729329,,,,,,,,,,,,,,,C4H8O3,2.0,C4H8O,1.0,,,,,,,,,,,,,random +,aprotic-276-maxT-lowconc,,volume,348.01666666666665,Ni+2,0.0301408473864664,,,,,,,,,,,,,,,Cl-,0.0602816947729329,,,,,,,,,,,,,,,C4H8O3,2.0,C4H8O,1.0,,,,,,,,,,,,,random +,aprotic-276-minT-highconc,,volume,239.05,Ni+2,0.0640602849700702,,,,,,,,,,,,,,,Cl-,0.1281205699401404,,,,,,,,,,,,,,,C4H8O3,2.0,C4H8O,1.0,,,,,,,,,,,,,random +,aprotic-276-maxT-highconc,,volume,348.01666666666665,Ni+2,0.0640602849700702,,,,,,,,,,,,,,,Cl-,0.1281205699401404,,,,,,,,,,,,,,,C4H8O3,2.0,C4H8O,1.0,,,,,,,,,,,,,random +,aprotic-277-minT-lowconc,,volume,247.8,H4N+,0.0542535252956397,,,,,,,,,,,,,,,CF3O3S-,0.0180845084318799,C2H4O2-2,0.0180845084318799,,,,,,,,,,,,,C4H5F3O2,2.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,random +,aprotic-277-maxT-lowconc,,volume,334.4,H4N+,0.0542535252956397,,,,,,,,,,,,,,,CF3O3S-,0.0180845084318799,C2H4O2-2,0.0180845084318799,,,,,,,,,,,,,C4H5F3O2,2.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,random +,aprotic-277-minT-highconc,,volume,247.8,H4N+,0.1153085129461263,,,,,,,,,,,,,,,CF3O3S-,0.0384361709820421,C2H4O2-2,0.0384361709820421,,,,,,,,,,,,,C4H5F3O2,2.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,random +,aprotic-277-maxT-highconc,,volume,334.4,H4N+,0.1153085129461263,,,,,,,,,,,,,,,CF3O3S-,0.0384361709820421,C2H4O2-2,0.0384361709820421,,,,,,,,,,,,,C4H5F3O2,2.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,random +,aprotic-278-minT-lowconc,,volume,288.9075,Rb+,0.0150704236932332,Tl+3,0.0150704236932332,,,,,,,,,,,,,AsF6-,0.0452112710796997,F-,0.0150704236932332,,,,,,,,,,,,,C3H6O3,3.0,,,,,,,,,,,,,,,random +,aprotic-278-maxT-lowconc,,volume,344.85,Rb+,0.0150704236932332,Tl+3,0.0150704236932332,,,,,,,,,,,,,AsF6-,0.0452112710796997,F-,0.0150704236932332,,,,,,,,,,,,,C3H6O3,3.0,,,,,,,,,,,,,,,random +,aprotic-278-minT-highconc,,volume,288.9075,Rb+,0.0320301424850351,Tl+3,0.0320301424850351,,,,,,,,,,,,,AsF6-,0.0960904274551053,F-,0.0320301424850351,,,,,,,,,,,,,C3H6O3,3.0,,,,,,,,,,,,,,,random +,aprotic-278-maxT-highconc,,volume,344.85,Rb+,0.0320301424850351,Tl+3,0.0320301424850351,,,,,,,,,,,,,AsF6-,0.0960904274551053,F-,0.0320301424850351,,,,,,,,,,,,,C3H6O3,3.0,,,,,,,,,,,,,,,random +,protic-279-minT-lowconc,,volume,260.40000000000003,Mg+2,0.0129175060227713,Cr+3,0.0129175060227713,,,,,,,,,,,,,C2F6NO4S2-,0.038752518068314,ClO4-,0.0129175060227713,Br-,0.0129175060227713,,,,,,,,,,,H2O,2.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-279-maxT-lowconc,,volume,354.825,Mg+2,0.0129175060227713,Cr+3,0.0129175060227713,,,,,,,,,,,,,C2F6NO4S2-,0.038752518068314,ClO4-,0.0129175060227713,Br-,0.0129175060227713,,,,,,,,,,,H2O,2.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-279-minT-highconc,,volume,260.40000000000003,Mg+2,0.0274544078443158,Cr+3,0.0274544078443158,,,,,,,,,,,,,C2F6NO4S2-,0.0823632235329474,ClO4-,0.0274544078443158,Br-,0.0274544078443158,,,,,,,,,,,H2O,2.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-279-maxT-highconc,,volume,354.825,Mg+2,0.0274544078443158,Cr+3,0.0274544078443158,,,,,,,,,,,,,C2F6NO4S2-,0.0823632235329474,ClO4-,0.0274544078443158,Br-,0.0274544078443158,,,,,,,,,,,H2O,2.0,C4H11NO,2.0,,,,,,,,,,,,,random +,aprotic-280-minT-lowconc,,volume,227.85,Zn+2,0.0082202311053999,Cr+3,0.0082202311053999,Fe+3,0.0082202311053999,,,,,,,,,,,F-,0.0411011555269997,Cl-,0.0164404622107999,F2NO4S2-,0.0082202311053999,,,,,,,,,,,C6H15O4P,1.0,,,,,,,,,,,,,,,random +,aprotic-280-maxT-lowconc,,volume,463.6,Zn+2,0.0082202311053999,Cr+3,0.0082202311053999,Fe+3,0.0082202311053999,,,,,,,,,,,F-,0.0411011555269997,Cl-,0.0164404622107999,F2NO4S2-,0.0082202311053999,,,,,,,,,,,C6H15O4P,1.0,,,,,,,,,,,,,,,random +,aprotic-280-minT-highconc,,volume,227.85,Zn+2,0.0174709868100191,Cr+3,0.0174709868100191,Fe+3,0.0174709868100191,,,,,,,,,,,F-,0.0873549340500957,Cl-,0.0349419736200382,F2NO4S2-,0.0174709868100191,,,,,,,,,,,C6H15O4P,1.0,,,,,,,,,,,,,,,random +,aprotic-280-maxT-highconc,,volume,463.6,Zn+2,0.0174709868100191,Cr+3,0.0174709868100191,Fe+3,0.0174709868100191,,,,,,,,,,,F-,0.0873549340500957,Cl-,0.0349419736200382,F2NO4S2-,0.0174709868100191,,,,,,,,,,,C6H15O4P,1.0,,,,,,,,,,,,,,,random +,IL-281-minT-lowconc,,volume,300.0,Tl+3,0.0904225421593995,H4N+,0.0904225421593995,,,,,,,,,,,,,Br-,0.27126762647819913,AsF6-,0.0904225421593995,,,,,,,,,,,,,C8H20NO+,1,C8H18N+,1,Cl-,1,BF4-,1,,,,,,,,,random +,IL-281-maxT-lowconc,,volume,400.0,Tl+3,0.0904225421593995,H4N+,0.0904225421593995,,,,,,,,,,,,,Br-,0.27126762647819913,AsF6-,0.0904225421593995,,,,,,,,,,,,,C8H20NO+,1,C8H18N+,1,Cl-,1,BF4-,1,,,,,,,,,random +,IL-281-minT-highconc,,volume,300.0,Tl+3,0.1921808549102106,H4N+,0.1921808549102106,,,,,,,,,,,,,Br-,0.5765425647306333,AsF6-,0.1921808549102106,,,,,,,,,,,,,C8H20NO+,1,C8H18N+,1,Cl-,1,BF4-,1,,,,,,,,,random +,IL-281-maxT-highconc,,volume,400.0,Tl+3,0.1921808549102106,H4N+,0.1921808549102106,,,,,,,,,,,,,Br-,0.5765425647306333,AsF6-,0.1921808549102106,,,,,,,,,,,,,C8H20NO+,1,C8H18N+,1,Cl-,1,BF4-,1,,,,,,,,,random +,aprotic-282-minT-lowconc,,volume,309.60562500000003,Hg+2,0.0347779008305382,,,,,,,,,,,,,,,C2H5O-,0.0347779008305382,O4P-3,0.0069555801661076,CH3O-,0.0139111603322153,,,,,,,,,,,C2H4O4S,3.0,C6H5NO2,2.0,C4H6O2,3.0,,,,,,,,,,,random +,aprotic-282-maxT-lowconc,,volume,456.92625,Hg+2,0.0347779008305382,,,,,,,,,,,,,,,C2H5O-,0.0347779008305382,O4P-3,0.0069555801661076,CH3O-,0.0139111603322153,,,,,,,,,,,C2H4O4S,3.0,C6H5NO2,2.0,C4H6O2,3.0,,,,,,,,,,,random +,aprotic-282-minT-highconc,,volume,309.60562500000003,Hg+2,0.073915713427004,,,,,,,,,,,,,,,C2H5O-,0.073915713427004,O4P-3,0.0147831426854008,CH3O-,0.0295662853708016,,,,,,,,,,,C2H4O4S,3.0,C6H5NO2,2.0,C4H6O2,3.0,,,,,,,,,,,random +,aprotic-282-maxT-highconc,,volume,456.92625,Hg+2,0.073915713427004,,,,,,,,,,,,,,,C2H5O-,0.073915713427004,O4P-3,0.0147831426854008,CH3O-,0.0295662853708016,,,,,,,,,,,C2H4O4S,3.0,C6H5NO2,2.0,C4H6O2,3.0,,,,,,,,,,,random +,aprotic-283-minT-lowconc,,volume,238.35,Na+,0.0452112710796997,,,,,,,,,,,,,,,F-,0.0226056355398498,I-,0.0226056355398498,,,,,,,,,,,,,C3H9O4P,1.0,,,,,,,,,,,,,,,random +,aprotic-283-maxT-lowconc,,volume,446.5,Na+,0.0452112710796997,,,,,,,,,,,,,,,F-,0.0226056355398498,I-,0.0226056355398498,,,,,,,,,,,,,C3H9O4P,1.0,,,,,,,,,,,,,,,random +,aprotic-283-minT-highconc,,volume,238.35,Na+,0.0960904274551053,,,,,,,,,,,,,,,F-,0.0480452137275526,I-,0.0480452137275526,,,,,,,,,,,,,C3H9O4P,1.0,,,,,,,,,,,,,,,random +,aprotic-283-maxT-highconc,,volume,446.5,Na+,0.0960904274551053,,,,,,,,,,,,,,,F-,0.0480452137275526,I-,0.0480452137275526,,,,,,,,,,,,,C3H9O4P,1.0,,,,,,,,,,,,,,,random +,IL-284-minT-lowconc,,volume,300.0,Cs+,0.0904225421593995,,,,,,,,,,,,,,,C4H6F3O2-,0.0904225421593995,,,,,,,,,,,,,,,C3H8NO+,1,C6H11N2+,1,Cl-,1,CF3O3S-,1,,,,,,,,,random +,IL-284-maxT-lowconc,,volume,400.0,Cs+,0.0904225421593995,,,,,,,,,,,,,,,C4H6F3O2-,0.0904225421593995,,,,,,,,,,,,,,,C3H8NO+,1,C6H11N2+,1,Cl-,1,CF3O3S-,1,,,,,,,,,random +,IL-284-minT-highconc,,volume,300.0,Cs+,0.1921808549102106,,,,,,,,,,,,,,,C4H6F3O2-,0.1921808549102106,,,,,,,,,,,,,,,C3H8NO+,1,C6H11N2+,1,Cl-,1,CF3O3S-,1,,,,,,,,,random +,IL-284-maxT-highconc,,volume,400.0,Cs+,0.1921808549102106,,,,,,,,,,,,,,,C4H6F3O2-,0.1921808549102106,,,,,,,,,,,,,,,C3H8NO+,1,C6H11N2+,1,Cl-,1,CF3O3S-,1,,,,,,,,,random +,aprotic-285-minT-lowconc,,volume,272.16,Al+3,0.0129175060227713,Sr+2,0.0129175060227713,,,,,,,,,,,,,NO3-,0.0516700240910854,C2F6NO4S2-,0.0129175060227713,,,,,,,,,,,,,C6H18N3OP,3.0,C2H3N,2.0,,,,,,,,,,,,,random +,aprotic-285-maxT-lowconc,,volume,422.75,Al+3,0.0129175060227713,Sr+2,0.0129175060227713,,,,,,,,,,,,,NO3-,0.0516700240910854,C2F6NO4S2-,0.0129175060227713,,,,,,,,,,,,,C6H18N3OP,3.0,C2H3N,2.0,,,,,,,,,,,,,random +,aprotic-285-minT-highconc,,volume,272.16,Al+3,0.0274544078443158,Sr+2,0.0274544078443158,,,,,,,,,,,,,NO3-,0.1098176313772632,C2F6NO4S2-,0.0274544078443158,,,,,,,,,,,,,C6H18N3OP,3.0,C2H3N,2.0,,,,,,,,,,,,,random +,aprotic-285-maxT-highconc,,volume,422.75,Al+3,0.0274544078443158,Sr+2,0.0274544078443158,,,,,,,,,,,,,NO3-,0.1098176313772632,C2F6NO4S2-,0.0274544078443158,,,,,,,,,,,,,C6H18N3OP,3.0,C2H3N,2.0,,,,,,,,,,,,,random +,protic-286-minT-lowconc,,volume,200.46,Cr+3,0.0226056355398498,,,,,,,,,,,,,,,BF4-,0.0226056355398498,C4H6F3O2-,0.0226056355398498,C2F6NO4S2-,0.0226056355398498,,,,,,,,,,,C2H6O,3.0,C4H11NO,3.0,CH3OH,1.0,,,,,,,,,,,random +,protic-286-maxT-lowconc,,volume,347.93071428571426,Cr+3,0.0226056355398498,,,,,,,,,,,,,,,BF4-,0.0226056355398498,C4H6F3O2-,0.0226056355398498,C2F6NO4S2-,0.0226056355398498,,,,,,,,,,,C2H6O,3.0,C4H11NO,3.0,CH3OH,1.0,,,,,,,,,,,random +,protic-286-minT-highconc,,volume,200.46,Cr+3,0.0480452137275526,,,,,,,,,,,,,,,BF4-,0.0480452137275526,C4H6F3O2-,0.0480452137275526,C2F6NO4S2-,0.0480452137275526,,,,,,,,,,,C2H6O,3.0,C4H11NO,3.0,CH3OH,1.0,,,,,,,,,,,random +,protic-286-maxT-highconc,,volume,347.93071428571426,Cr+3,0.0480452137275526,,,,,,,,,,,,,,,BF4-,0.0480452137275526,C4H6F3O2-,0.0480452137275526,C2F6NO4S2-,0.0480452137275526,,,,,,,,,,,C2H6O,3.0,C4H11NO,3.0,CH3OH,1.0,,,,,,,,,,,random +,IL-287-minT-lowconc,,volume,300.0,Hf+4,0.0082202311053999,Zn+2,0.0082202311053999,Ca+2,0.0082202311053999,,,,,,,,,,,NO3-,0.0411011555269997,Cl-,0.0246606933161998,,,,,,,,,,,,,C8H18N+,1.0,CHO3-,1.0,,,,,,,,,,,,,random +,IL-287-maxT-lowconc,,volume,400.0,Hf+4,0.0082202311053999,Zn+2,0.0082202311053999,Ca+2,0.0082202311053999,,,,,,,,,,,NO3-,0.0411011555269997,Cl-,0.0246606933161998,,,,,,,,,,,,,C8H18N+,1.0,CHO3-,1.0,,,,,,,,,,,,,random +,IL-287-minT-highconc,,volume,300.0,Hf+4,0.0174709868100191,Zn+2,0.0174709868100191,Ca+2,0.0174709868100191,,,,,,,,,,,NO3-,0.0873549340500957,Cl-,0.0524129604300574,,,,,,,,,,,,,C8H18N+,1.0,CHO3-,1.0,,,,,,,,,,,,,random +,IL-287-maxT-highconc,,volume,400.0,Hf+4,0.0174709868100191,Zn+2,0.0174709868100191,Ca+2,0.0174709868100191,,,,,,,,,,,NO3-,0.0873549340500957,Cl-,0.0524129604300574,,,,,,,,,,,,,C8H18N+,1.0,CHO3-,1.0,,,,,,,,,,,,,random +,aprotic-288-minT-lowconc,,volume,389.025,Fe+2,0.0180845084318799,Ti+,0.0180845084318799,,,,,,,,,,,,,I-,0.0361690168637598,ClO4-,0.0180845084318799,,,,,,,,,,,,,C2H4O4S,3.0,,,,,,,,,,,,,,,random +,aprotic-288-maxT-lowconc,,volume,458.85,Fe+2,0.0180845084318799,Ti+,0.0180845084318799,,,,,,,,,,,,,I-,0.0361690168637598,ClO4-,0.0180845084318799,,,,,,,,,,,,,C2H4O4S,3.0,,,,,,,,,,,,,,,random +,aprotic-288-minT-highconc,,volume,389.025,Fe+2,0.0384361709820421,Ti+,0.0384361709820421,,,,,,,,,,,,,I-,0.0768723419640842,ClO4-,0.0384361709820421,,,,,,,,,,,,,C2H4O4S,3.0,,,,,,,,,,,,,,,random +,aprotic-288-maxT-highconc,,volume,458.85,Fe+2,0.0384361709820421,Ti+,0.0384361709820421,,,,,,,,,,,,,I-,0.0768723419640842,ClO4-,0.0384361709820421,,,,,,,,,,,,,C2H4O4S,3.0,,,,,,,,,,,,,,,random +,aprotic-289-minT-lowconc,,volume,222.6,Rb+,0.0090422542159399,Zr+4,0.0090422542159399,Sn+2,0.0090422542159399,,,,,,,,,,,Cl-,0.0632957795115796,,,,,,,,,,,,,,,C3H7NO-methyl,3.0,,,,,,,,,,,,,,,random +,aprotic-289-maxT-lowconc,,volume,404.7,Rb+,0.0090422542159399,Zr+4,0.0090422542159399,Sn+2,0.0090422542159399,,,,,,,,,,,Cl-,0.0632957795115796,,,,,,,,,,,,,,,C3H7NO-methyl,3.0,,,,,,,,,,,,,,,random +,aprotic-289-minT-highconc,,volume,222.6,Rb+,0.019218085491021,Zr+4,0.019218085491021,Sn+2,0.019218085491021,,,,,,,,,,,Cl-,0.1345265984371474,,,,,,,,,,,,,,,C3H7NO-methyl,3.0,,,,,,,,,,,,,,,random +,aprotic-289-maxT-highconc,,volume,404.7,Rb+,0.019218085491021,Zr+4,0.019218085491021,Sn+2,0.019218085491021,,,,,,,,,,,Cl-,0.1345265984371474,,,,,,,,,,,,,,,C3H7NO-methyl,3.0,,,,,,,,,,,,,,,random +,aprotic-290-minT-lowconc,,volume,242.9,Be+2,0.0150704236932332,Ni+2,0.0150704236932332,,,,,,,,,,,,,BF4-,0.0452112710796997,C2F6NO4S2-,0.0150704236932332,,,,,,,,,,,,,C2H3N,2.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,random +,aprotic-290-maxT-lowconc,,volume,337.5666666666666,Be+2,0.0150704236932332,Ni+2,0.0150704236932332,,,,,,,,,,,,,BF4-,0.0452112710796997,C2F6NO4S2-,0.0150704236932332,,,,,,,,,,,,,C2H3N,2.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,random +,aprotic-290-minT-highconc,,volume,242.9,Be+2,0.0320301424850351,Ni+2,0.0320301424850351,,,,,,,,,,,,,BF4-,0.0960904274551053,C2F6NO4S2-,0.0320301424850351,,,,,,,,,,,,,C2H3N,2.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,random +,aprotic-290-maxT-highconc,,volume,337.5666666666666,Be+2,0.0320301424850351,Ni+2,0.0320301424850351,,,,,,,,,,,,,BF4-,0.0960904274551053,C2F6NO4S2-,0.0320301424850351,,,,,,,,,,,,,C2H3N,2.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,random +,protic-291-minT-lowconc,,volume,275.625,Cu+,0.0180845084318799,Ca+2,0.0180845084318799,,,,,,,,,,,,,CH3O-,0.0542535252956397,,,,,,,,,,,,,,,C9H19NO,1.0,C6H15NO2,1.0,,,,,,,,,,,,,random +,protic-291-maxT-lowconc,,volume,438.9,Cu+,0.0180845084318799,Ca+2,0.0180845084318799,,,,,,,,,,,,,CH3O-,0.0542535252956397,,,,,,,,,,,,,,,C9H19NO,1.0,C6H15NO2,1.0,,,,,,,,,,,,,random +,protic-291-minT-highconc,,volume,275.625,Cu+,0.0384361709820421,Ca+2,0.0384361709820421,,,,,,,,,,,,,CH3O-,0.1153085129461263,,,,,,,,,,,,,,,C9H19NO,1.0,C6H15NO2,1.0,,,,,,,,,,,,,random +,protic-291-maxT-highconc,,volume,438.9,Cu+,0.0384361709820421,Ca+2,0.0384361709820421,,,,,,,,,,,,,CH3O-,0.1153085129461263,,,,,,,,,,,,,,,C9H19NO,1.0,C6H15NO2,1.0,,,,,,,,,,,,,random +,protic-292-minT-lowconc,,volume,184.17,V+3,0.0226056355398498,,,,,,,,,,,,,,,BF4-,0.0226056355398498,F2NO4S2-,0.0226056355398498,C9H18NO-,0.0226056355398498,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,protic-292-maxT-lowconc,,volume,320.815,V+3,0.0226056355398498,,,,,,,,,,,,,,,BF4-,0.0226056355398498,F2NO4S2-,0.0226056355398498,C9H18NO-,0.0226056355398498,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,protic-292-minT-highconc,,volume,184.17,V+3,0.0480452137275526,,,,,,,,,,,,,,,BF4-,0.0480452137275526,F2NO4S2-,0.0480452137275526,C9H18NO-,0.0480452137275526,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,protic-292-maxT-highconc,,volume,320.815,V+3,0.0480452137275526,,,,,,,,,,,,,,,BF4-,0.0480452137275526,F2NO4S2-,0.0480452137275526,C9H18NO-,0.0480452137275526,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,protic-293-minT-lowconc,,volume,226.45,Ca+2,0.0361690168637598,,,,,,,,,,,,,,,C2H4O2-2,0.0180845084318799,C2F6NO4S2-,0.0361690168637598,,,,,,,,,,,,,C6H15NO2,2.0,C4H11NO,1.0,,,,,,,,,,,,,random +,protic-293-maxT-lowconc,,volume,399.0,Ca+2,0.0361690168637598,,,,,,,,,,,,,,,C2H4O2-2,0.0180845084318799,C2F6NO4S2-,0.0361690168637598,,,,,,,,,,,,,C6H15NO2,2.0,C4H11NO,1.0,,,,,,,,,,,,,random +,protic-293-minT-highconc,,volume,226.45,Ca+2,0.0768723419640842,,,,,,,,,,,,,,,C2H4O2-2,0.0384361709820421,C2F6NO4S2-,0.0768723419640842,,,,,,,,,,,,,C6H15NO2,2.0,C4H11NO,1.0,,,,,,,,,,,,,random +,protic-293-maxT-highconc,,volume,399.0,Ca+2,0.0768723419640842,,,,,,,,,,,,,,,C2H4O2-2,0.0384361709820421,C2F6NO4S2-,0.0768723419640842,,,,,,,,,,,,,C6H15NO2,2.0,C4H11NO,1.0,,,,,,,,,,,,,random +,MS-294-minT,,number,1000.0,Pb+2,1.0,Co+2,1.0,,,,,,,,,,,,,F-,4.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-294-maxT,,number,1300.0,Pb+2,1.0,Co+2,1.0,,,,,,,,,,,,,F-,4.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-295-minT-lowconc,,volume,269.92,Mn+2,0.0180845084318799,Cr+2,0.0180845084318799,,,,,,,,,,,,,C4BO8-,0.0180845084318799,CH3O-,0.0180845084318799,O4S-2,0.0180845084318799,,,,,,,,,,,C2H4Br2,1.0,CH3NO2,2.0,,,,,,,,,,,,,random +,aprotic-295-maxT-lowconc,,volume,365.56,Mn+2,0.0180845084318799,Cr+2,0.0180845084318799,,,,,,,,,,,,,C4BO8-,0.0180845084318799,CH3O-,0.0180845084318799,O4S-2,0.0180845084318799,,,,,,,,,,,C2H4Br2,1.0,CH3NO2,2.0,,,,,,,,,,,,,random +,aprotic-295-minT-highconc,,volume,269.92,Mn+2,0.0384361709820421,Cr+2,0.0384361709820421,,,,,,,,,,,,,C4BO8-,0.0384361709820421,CH3O-,0.0384361709820421,O4S-2,0.0384361709820421,,,,,,,,,,,C2H4Br2,1.0,CH3NO2,2.0,,,,,,,,,,,,,random +,aprotic-295-maxT-highconc,,volume,365.56,Mn+2,0.0384361709820421,Cr+2,0.0384361709820421,,,,,,,,,,,,,C4BO8-,0.0384361709820421,CH3O-,0.0384361709820421,O4S-2,0.0384361709820421,,,,,,,,,,,C2H4Br2,1.0,CH3NO2,2.0,,,,,,,,,,,,,random +,protic-296-minT-lowconc,,volume,217.35,Al+3,0.0226056355398498,,,,,,,,,,,,,,,F2NO4S2-,0.0226056355398498,CH3O-,0.0226056355398498,NO3-,0.0226056355398498,,,,,,,,,,,C4H11NO,3.0,C2H6O,1.0,,,,,,,,,,,,,random +,protic-296-maxT-lowconc,,volume,349.8375,Al+3,0.0226056355398498,,,,,,,,,,,,,,,F2NO4S2-,0.0226056355398498,CH3O-,0.0226056355398498,NO3-,0.0226056355398498,,,,,,,,,,,C4H11NO,3.0,C2H6O,1.0,,,,,,,,,,,,,random +,protic-296-minT-highconc,,volume,217.35,Al+3,0.0480452137275526,,,,,,,,,,,,,,,F2NO4S2-,0.0480452137275526,CH3O-,0.0480452137275526,NO3-,0.0480452137275526,,,,,,,,,,,C4H11NO,3.0,C2H6O,1.0,,,,,,,,,,,,,random +,protic-296-maxT-highconc,,volume,349.8375,Al+3,0.0480452137275526,,,,,,,,,,,,,,,F2NO4S2-,0.0480452137275526,CH3O-,0.0480452137275526,NO3-,0.0480452137275526,,,,,,,,,,,C4H11NO,3.0,C2H6O,1.0,,,,,,,,,,,,,random +,protic-297-minT-lowconc,,volume,184.17,O2V+,0.0060281694772933,Ag+2,0.0301408473864664,,,,,,,,,,,,,C4H6F3O2-,0.0301408473864664,O4P-3,0.0060281694772933,C3H7O-,0.0180845084318799,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,protic-297-maxT-lowconc,,volume,320.815,O2V+,0.0060281694772933,Ag+2,0.0301408473864664,,,,,,,,,,,,,C4H6F3O2-,0.0301408473864664,O4P-3,0.0060281694772933,C3H7O-,0.0180845084318799,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,protic-297-minT-highconc,,volume,184.17,O2V+,0.012812056994014,Ag+2,0.0640602849700702,,,,,,,,,,,,,C4H6F3O2-,0.0640602849700702,O4P-3,0.012812056994014,C3H7O-,0.0384361709820421,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,protic-297-maxT-highconc,,volume,320.815,O2V+,0.012812056994014,Ag+2,0.0640602849700702,,,,,,,,,,,,,C4H6F3O2-,0.0640602849700702,O4P-3,0.012812056994014,C3H7O-,0.0384361709820421,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,aprotic-298-minT-lowconc,,volume,297.36,Ba+2,0.0301408473864664,,,,,,,,,,,,,,,C4BO8-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Br2,1.0,,,,,,,,,,,,,,,random +,aprotic-298-maxT-lowconc,,volume,385.7,Ba+2,0.0301408473864664,,,,,,,,,,,,,,,C4BO8-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Br2,1.0,,,,,,,,,,,,,,,random +,aprotic-298-minT-highconc,,volume,297.36,Ba+2,0.0640602849700702,,,,,,,,,,,,,,,C4BO8-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Br2,1.0,,,,,,,,,,,,,,,random +,aprotic-298-maxT-highconc,,volume,385.7,Ba+2,0.0640602849700702,,,,,,,,,,,,,,,C4BO8-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Br2,1.0,,,,,,,,,,,,,,,random +,aprotic-299-minT-lowconc,,volume,281.925,Cr+3,0.0180845084318799,Mg+2,0.0180845084318799,,,,,,,,,,,,,OH-,0.0180845084318799,CF3O3S-,0.0180845084318799,O4P-3,0.0180845084318799,,,,,,,,,,,C3H3FO3,2.0,C2H3N,2.0,,,,,,,,,,,,,random +,aprotic-299-maxT-lowconc,,volume,393.3,Cr+3,0.0180845084318799,Mg+2,0.0180845084318799,,,,,,,,,,,,,OH-,0.0180845084318799,CF3O3S-,0.0180845084318799,O4P-3,0.0180845084318799,,,,,,,,,,,C3H3FO3,2.0,C2H3N,2.0,,,,,,,,,,,,,random +,aprotic-299-minT-highconc,,volume,281.925,Cr+3,0.0384361709820421,Mg+2,0.0384361709820421,,,,,,,,,,,,,OH-,0.0384361709820421,CF3O3S-,0.0384361709820421,O4P-3,0.0384361709820421,,,,,,,,,,,C3H3FO3,2.0,C2H3N,2.0,,,,,,,,,,,,,random +,aprotic-299-maxT-highconc,,volume,393.3,Cr+3,0.0384361709820421,Mg+2,0.0384361709820421,,,,,,,,,,,,,OH-,0.0384361709820421,CF3O3S-,0.0384361709820421,O4P-3,0.0384361709820421,,,,,,,,,,,C3H3FO3,2.0,C2H3N,2.0,,,,,,,,,,,,,random +,aprotic-300-minT-lowconc,,volume,195.23,Fe+3,0.0113028177699249,Cr+3,0.0113028177699249,,,,,,,,,,,,,Cl-,0.0678169066195496,,,,,,,,,,,,,,,C6H5F,1.0,CH2Cl2,2.0,C3H6O,3.0,,,,,,,,,,,random +,aprotic-300-maxT-lowconc,,volume,311.9483333333333,Fe+3,0.0113028177699249,Cr+3,0.0113028177699249,,,,,,,,,,,,,Cl-,0.0678169066195496,,,,,,,,,,,,,,,C6H5F,1.0,CH2Cl2,2.0,C3H6O,3.0,,,,,,,,,,,random +,aprotic-300-minT-highconc,,volume,195.23,Fe+3,0.0240226068637763,Cr+3,0.0240226068637763,,,,,,,,,,,,,Cl-,0.1441356411826579,,,,,,,,,,,,,,,C6H5F,1.0,CH2Cl2,2.0,C3H6O,3.0,,,,,,,,,,,random +,aprotic-300-maxT-highconc,,volume,311.9483333333333,Fe+3,0.0240226068637763,Cr+3,0.0240226068637763,,,,,,,,,,,,,Cl-,0.1441356411826579,,,,,,,,,,,,,,,C6H5F,1.0,CH2Cl2,2.0,C3H6O,3.0,,,,,,,,,,,random +,IL-301-minT-lowconc,,volume,300.0,Mn+2,0.0150704236932332,Ba+2,0.0150704236932332,,,,,,,,,,,,,F2O2P-,0.0301408473864664,BH4-,0.0150704236932332,F2NO4S2-,0.0150704236932332,,,,,,,,,,,C9H20N+piper,1.0,CHO3-,1.0,,,,,,,,,,,,,random +,IL-301-maxT-lowconc,,volume,400.0,Mn+2,0.0150704236932332,Ba+2,0.0150704236932332,,,,,,,,,,,,,F2O2P-,0.0301408473864664,BH4-,0.0150704236932332,F2NO4S2-,0.0150704236932332,,,,,,,,,,,C9H20N+piper,1.0,CHO3-,1.0,,,,,,,,,,,,,random +,IL-301-minT-highconc,,volume,300.0,Mn+2,0.0320301424850351,Ba+2,0.0320301424850351,,,,,,,,,,,,,F2O2P-,0.0640602849700702,BH4-,0.0320301424850351,F2NO4S2-,0.0320301424850351,,,,,,,,,,,C9H20N+piper,1.0,CHO3-,1.0,,,,,,,,,,,,,random +,IL-301-maxT-highconc,,volume,400.0,Mn+2,0.0320301424850351,Ba+2,0.0320301424850351,,,,,,,,,,,,,F2O2P-,0.0640602849700702,BH4-,0.0320301424850351,F2NO4S2-,0.0320301424850351,,,,,,,,,,,C9H20N+piper,1.0,CHO3-,1.0,,,,,,,,,,,,,random +,IL-302-minT-lowconc,,volume,300.0,Cu+,0.0100469491288221,Hf+4,0.0100469491288221,Al+3,0.0100469491288221,,,,,,,,,,,C2H3O2-,0.0502347456441108,O4P-3,0.0100469491288221,,,,,,,,,,,,,C9H20N+piper,1.0,C12H14N2+2,1.0,C6H11N2+,1.0,Br-,4.0,,,,,,,,,random +,IL-302-maxT-lowconc,,volume,400.0,Cu+,0.0100469491288221,Hf+4,0.0100469491288221,Al+3,0.0100469491288221,,,,,,,,,,,C2H3O2-,0.0502347456441108,O4P-3,0.0100469491288221,,,,,,,,,,,,,C9H20N+piper,1.0,C12H14N2+2,1.0,C6H11N2+,1.0,Br-,4.0,,,,,,,,,random +,IL-302-minT-highconc,,volume,300.0,Cu+,0.0213534283233567,Hf+4,0.0213534283233567,Al+3,0.0213534283233567,,,,,,,,,,,C2H3O2-,0.1067671416167836,O4P-3,0.0213534283233567,,,,,,,,,,,,,C9H20N+piper,1.0,C12H14N2+2,1.0,C6H11N2+,1.0,Br-,4.0,,,,,,,,,random +,IL-302-maxT-highconc,,volume,400.0,Cu+,0.0213534283233567,Hf+4,0.0213534283233567,Al+3,0.0213534283233567,,,,,,,,,,,C2H3O2-,0.1067671416167836,O4P-3,0.0213534283233567,,,,,,,,,,,,,C9H20N+piper,1.0,C12H14N2+2,1.0,C6H11N2+,1.0,Br-,4.0,,,,,,,,,random +,aprotic-303-minT-lowconc,,volume,237.86,O2V+,0.0129175060227713,Cs+,0.0129175060227713,OV+2,0.0129175060227713,,,,,,,,,,,F2O2P-,0.0516700240910854,,,,,,,,,,,,,,,C2H4Br2,3.0,C5H5N,3.0,C4H8O,3.0,,,,,,,,,,,random +,aprotic-303-maxT-lowconc,,volume,358.84666666666664,O2V+,0.0129175060227713,Cs+,0.0129175060227713,OV+2,0.0129175060227713,,,,,,,,,,,F2O2P-,0.0516700240910854,,,,,,,,,,,,,,,C2H4Br2,3.0,C5H5N,3.0,C4H8O,3.0,,,,,,,,,,,random +,aprotic-303-minT-highconc,,volume,237.86,O2V+,0.0274544078443158,Cs+,0.0274544078443158,OV+2,0.0274544078443158,,,,,,,,,,,F2O2P-,0.1098176313772632,,,,,,,,,,,,,,,C2H4Br2,3.0,C5H5N,3.0,C4H8O,3.0,,,,,,,,,,,random +,aprotic-303-maxT-highconc,,volume,358.84666666666664,O2V+,0.0274544078443158,Cs+,0.0274544078443158,OV+2,0.0274544078443158,,,,,,,,,,,F2O2P-,0.1098176313772632,,,,,,,,,,,,,,,C2H4Br2,3.0,C5H5N,3.0,C4H8O,3.0,,,,,,,,,,,random +,protic-304-minT-lowconc,,volume,217.4025,Fe+2,0.0258350120455427,Ba+2,0.0129175060227713,,,,,,,,,,,,,Br-,0.0258350120455427,C9H18NO-,0.0129175060227713,O4P-3,0.0129175060227713,,,,,,,,,,,CH3OH,3.0,C4H11NO,2.0,C2H6O2,1.0,,,,,,,,,,,random +,protic-304-maxT-lowconc,,volume,358.6883333333333,Fe+2,0.0258350120455427,Ba+2,0.0129175060227713,,,,,,,,,,,,,Br-,0.0258350120455427,C9H18NO-,0.0129175060227713,O4P-3,0.0129175060227713,,,,,,,,,,,CH3OH,3.0,C4H11NO,2.0,C2H6O2,1.0,,,,,,,,,,,random +,protic-304-minT-highconc,,volume,217.4025,Fe+2,0.0549088156886316,Ba+2,0.0274544078443158,,,,,,,,,,,,,Br-,0.0549088156886316,C9H18NO-,0.0274544078443158,O4P-3,0.0274544078443158,,,,,,,,,,,CH3OH,3.0,C4H11NO,2.0,C2H6O2,1.0,,,,,,,,,,,random +,protic-304-maxT-highconc,,volume,358.6883333333333,Fe+2,0.0549088156886316,Ba+2,0.0274544078443158,,,,,,,,,,,,,Br-,0.0549088156886316,C9H18NO-,0.0274544078443158,O4P-3,0.0274544078443158,,,,,,,,,,,CH3OH,3.0,C4H11NO,2.0,C2H6O2,1.0,,,,,,,,,,,random +,protic-305-minT-lowconc,,volume,330.75,Ni+2,0.0150704236932332,V+2,0.0150704236932332,,,,,,,,,,,,,BH4-,0.0452112710796997,Cl-,0.0150704236932332,,,,,,,,,,,,,C9H19NO,2.0,C4H11NO,1.0,CH4N2O,1.0,,,,,,,,,,,random +,protic-305-maxT-lowconc,,volume,428.925,Ni+2,0.0150704236932332,V+2,0.0150704236932332,,,,,,,,,,,,,BH4-,0.0452112710796997,Cl-,0.0150704236932332,,,,,,,,,,,,,C9H19NO,2.0,C4H11NO,1.0,CH4N2O,1.0,,,,,,,,,,,random +,protic-305-minT-highconc,,volume,330.75,Ni+2,0.0320301424850351,V+2,0.0320301424850351,,,,,,,,,,,,,BH4-,0.0960904274551053,Cl-,0.0320301424850351,,,,,,,,,,,,,C9H19NO,2.0,C4H11NO,1.0,CH4N2O,1.0,,,,,,,,,,,random +,protic-305-maxT-highconc,,volume,428.925,Ni+2,0.0320301424850351,V+2,0.0320301424850351,,,,,,,,,,,,,BH4-,0.0960904274551053,Cl-,0.0320301424850351,,,,,,,,,,,,,C9H19NO,2.0,C4H11NO,1.0,CH4N2O,1.0,,,,,,,,,,,random +,aprotic-306-minT-lowconc,,volume,249.9,Mg+2,0.0301408473864664,,,,,,,,,,,,,,,C2H3O2-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Cl2-ethane,3.0,,,,,,,,,,,,,,,random +,aprotic-306-maxT-lowconc,,volume,338.2,Mg+2,0.0301408473864664,,,,,,,,,,,,,,,C2H3O2-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Cl2-ethane,3.0,,,,,,,,,,,,,,,random +,aprotic-306-minT-highconc,,volume,249.9,Mg+2,0.0640602849700702,,,,,,,,,,,,,,,C2H3O2-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Cl2-ethane,3.0,,,,,,,,,,,,,,,random +,aprotic-306-maxT-highconc,,volume,338.2,Mg+2,0.0640602849700702,,,,,,,,,,,,,,,C2H3O2-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Cl2-ethane,3.0,,,,,,,,,,,,,,,random +,aprotic-307-minT-lowconc,,volume,184.17,H4N+,0.0056514088849624,Ba+2,0.0282570444248123,,,,,,,,,,,,,OH-,0.0282570444248123,C4H6F3O2-,0.0226056355398498,C2H4O2-2,0.0056514088849624,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,aprotic-307-maxT-lowconc,,volume,320.815,H4N+,0.0056514088849624,Ba+2,0.0282570444248123,,,,,,,,,,,,,OH-,0.0282570444248123,C4H6F3O2-,0.0226056355398498,C2H4O2-2,0.0056514088849624,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,aprotic-307-minT-highconc,,volume,184.17,H4N+,0.0120113034318881,Ba+2,0.0600565171594408,,,,,,,,,,,,,OH-,0.0600565171594408,C4H6F3O2-,0.0480452137275526,C2H4O2-2,0.0120113034318881,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,aprotic-307-maxT-highconc,,volume,320.815,H4N+,0.0120113034318881,Ba+2,0.0600565171594408,,,,,,,,,,,,,OH-,0.0600565171594408,C4H6F3O2-,0.0480452137275526,C2H4O2-2,0.0120113034318881,,,,,,,,,,,CH3OH,2.0,,,,,,,,,,,,,,,random +,IL-308-minT-lowconc,,volume,300.0,Hf+4,0.0904225421593995,K+,0.0904225421593995,,,,,,,,,,,,,CF3O3S-,0.3616901686375994,F6P-,0.0904225421593995,,,,,,,,,,,,,C5H14NO+,1,C8H18N+,1,C2F6NO4S2-,2,,,,,,,,,,,random +,IL-308-maxT-lowconc,,volume,400.0,Hf+4,0.0904225421593995,K+,0.0904225421593995,,,,,,,,,,,,,CF3O3S-,0.3616901686375994,F6P-,0.0904225421593995,,,,,,,,,,,,,C5H14NO+,1,C8H18N+,1,C2F6NO4S2-,2,,,,,,,,,,,random +,IL-308-minT-highconc,,volume,300.0,Hf+4,0.1921808549102106,K+,0.1921808549102106,,,,,,,,,,,,,CF3O3S-,0.7687234196408456,F6P-,0.1921808549102106,,,,,,,,,,,,,C5H14NO+,1,C8H18N+,1,C2F6NO4S2-,2,,,,,,,,,,,random +,IL-308-maxT-highconc,,volume,400.0,Hf+4,0.1921808549102106,K+,0.1921808549102106,,,,,,,,,,,,,CF3O3S-,0.7687234196408456,F6P-,0.1921808549102106,,,,,,,,,,,,,C5H14NO+,1,C8H18N+,1,C2F6NO4S2-,2,,,,,,,,,,,random +,protic-309-minT-lowconc,,volume,281.841,Li+,0.0180845084318799,Ba+2,0.0180845084318799,,,,,,,,,,,,,NO3-,0.0361690168637598,CF3O3S-,0.0180845084318799,,,,,,,,,,,,,C4H11NO,2.0,C2H6O2,1.0,C9H19NO,2.0,,,,,,,,,,,random +,protic-309-maxT-lowconc,,volume,420.717,Li+,0.0180845084318799,Ba+2,0.0180845084318799,,,,,,,,,,,,,NO3-,0.0361690168637598,CF3O3S-,0.0180845084318799,,,,,,,,,,,,,C4H11NO,2.0,C2H6O2,1.0,C9H19NO,2.0,,,,,,,,,,,random +,protic-309-minT-highconc,,volume,281.841,Li+,0.0384361709820421,Ba+2,0.0384361709820421,,,,,,,,,,,,,NO3-,0.0768723419640842,CF3O3S-,0.0384361709820421,,,,,,,,,,,,,C4H11NO,2.0,C2H6O2,1.0,C9H19NO,2.0,,,,,,,,,,,random +,protic-309-maxT-highconc,,volume,420.717,Li+,0.0384361709820421,Ba+2,0.0384361709820421,,,,,,,,,,,,,NO3-,0.0768723419640842,CF3O3S-,0.0384361709820421,,,,,,,,,,,,,C4H11NO,2.0,C2H6O2,1.0,C9H19NO,2.0,,,,,,,,,,,random +,protic-310-minT-lowconc,,volume,238.35,Zr+4,0.0180845084318799,,,,,,,,,,,,,,,C9H18NO-,0.0723380337275196,,,,,,,,,,,,,,,C9H19NO,1.0,C3H8O,2.0,,,,,,,,,,,,,random +,protic-310-maxT-lowconc,,volume,377.53,Zr+4,0.0180845084318799,,,,,,,,,,,,,,,C9H18NO-,0.0723380337275196,,,,,,,,,,,,,,,C9H19NO,1.0,C3H8O,2.0,,,,,,,,,,,,,random +,protic-310-minT-highconc,,volume,238.35,Zr+4,0.0384361709820421,,,,,,,,,,,,,,,C9H18NO-,0.1537446839281685,,,,,,,,,,,,,,,C9H19NO,1.0,C3H8O,2.0,,,,,,,,,,,,,random +,protic-310-maxT-highconc,,volume,377.53,Zr+4,0.0384361709820421,,,,,,,,,,,,,,,C9H18NO-,0.1537446839281685,,,,,,,,,,,,,,,C9H19NO,1.0,C3H8O,2.0,,,,,,,,,,,,,random +,aprotic-311-minT-lowconc,,volume,292.635,Hg+2,0.0100469491288221,Cr+3,0.0100469491288221,Cu+,0.0100469491288221,,,,,,,,,,,AsF6-,0.0502347456441108,CH3O-,0.0100469491288221,,,,,,,,,,,,,C6H5NO2,3.0,,,,,,,,,,,,,,,random +,aprotic-311-maxT-lowconc,,volume,459.705,Hg+2,0.0100469491288221,Cr+3,0.0100469491288221,Cu+,0.0100469491288221,,,,,,,,,,,AsF6-,0.0502347456441108,CH3O-,0.0100469491288221,,,,,,,,,,,,,C6H5NO2,3.0,,,,,,,,,,,,,,,random +,aprotic-311-minT-highconc,,volume,292.635,Hg+2,0.0213534283233567,Cr+3,0.0213534283233567,Cu+,0.0213534283233567,,,,,,,,,,,AsF6-,0.1067671416167836,CH3O-,0.0213534283233567,,,,,,,,,,,,,C6H5NO2,3.0,,,,,,,,,,,,,,,random +,aprotic-311-maxT-highconc,,volume,459.705,Hg+2,0.0213534283233567,Cr+3,0.0213534283233567,Cu+,0.0213534283233567,,,,,,,,,,,AsF6-,0.1067671416167836,CH3O-,0.0213534283233567,,,,,,,,,,,,,C6H5NO2,3.0,,,,,,,,,,,,,,,random +,aprotic-312-minT-lowconc,,volume,184.17,Pd+2,0.0113028177699249,Zr+4,0.0113028177699249,,,,,,,,,,,,,C9H18NO-,0.0565140888496246,F-,0.0113028177699249,,,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,aprotic-312-maxT-lowconc,,volume,320.815,Pd+2,0.0113028177699249,Zr+4,0.0113028177699249,,,,,,,,,,,,,C9H18NO-,0.0565140888496246,F-,0.0113028177699249,,,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,aprotic-312-minT-highconc,,volume,184.17,Pd+2,0.0240226068637763,Zr+4,0.0240226068637763,,,,,,,,,,,,,C9H18NO-,0.1201130343188816,F-,0.0240226068637763,,,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,aprotic-312-maxT-highconc,,volume,320.815,Pd+2,0.0240226068637763,Zr+4,0.0240226068637763,,,,,,,,,,,,,C9H18NO-,0.1201130343188816,F-,0.0240226068637763,,,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-313-minT-lowconc,,volume,210.084,H4N+,0.0452112710796997,,,,,,,,,,,,,,,NO3-,0.0226056355398498,F6P-,0.0226056355398498,,,,,,,,,,,,,CH3OH,1.0,C3H8O,3.0,H2O,1.0,,,,,,,,,,,random +,protic-313-maxT-lowconc,,volume,337.725,H4N+,0.0452112710796997,,,,,,,,,,,,,,,NO3-,0.0226056355398498,F6P-,0.0226056355398498,,,,,,,,,,,,,CH3OH,1.0,C3H8O,3.0,H2O,1.0,,,,,,,,,,,random +,protic-313-minT-highconc,,volume,210.084,H4N+,0.0960904274551053,,,,,,,,,,,,,,,NO3-,0.0480452137275526,F6P-,0.0480452137275526,,,,,,,,,,,,,CH3OH,1.0,C3H8O,3.0,H2O,1.0,,,,,,,,,,,random +,protic-313-maxT-highconc,,volume,337.725,H4N+,0.0960904274551053,,,,,,,,,,,,,,,NO3-,0.0480452137275526,F6P-,0.0480452137275526,,,,,,,,,,,,,CH3OH,1.0,C3H8O,3.0,H2O,1.0,,,,,,,,,,,random +,protic-314-minT-lowconc,,volume,239.925,H3O+,0.0452112710796997,,,,,,,,,,,,,,,AsF6-,0.0452112710796997,,,,,,,,,,,,,,,H2O,1.0,C3H8O,1.0,,,,,,,,,,,,,random +,protic-314-maxT-lowconc,,volume,346.085,H3O+,0.0452112710796997,,,,,,,,,,,,,,,AsF6-,0.0452112710796997,,,,,,,,,,,,,,,H2O,1.0,C3H8O,1.0,,,,,,,,,,,,,random +,protic-314-minT-highconc,,volume,239.925,H3O+,0.0960904274551053,,,,,,,,,,,,,,,AsF6-,0.0960904274551053,,,,,,,,,,,,,,,H2O,1.0,C3H8O,1.0,,,,,,,,,,,,,random +,protic-314-maxT-highconc,,volume,346.085,H3O+,0.0960904274551053,,,,,,,,,,,,,,,AsF6-,0.0960904274551053,,,,,,,,,,,,,,,H2O,1.0,C3H8O,1.0,,,,,,,,,,,,,random +,protic-315-minT-lowconc,,volume,214.83,Cs+,0.0226056355398498,Fe+2,0.0226056355398498,,,,,,,,,,,,,C2H5O-,0.0226056355398498,C6H2O4-2,0.0226056355398498,,,,,,,,,,,,,C2H6O,3.0,H2O,2.0,,,,,,,,,,,,,random +,protic-315-maxT-lowconc,,volume,341.81,Cs+,0.0226056355398498,Fe+2,0.0226056355398498,,,,,,,,,,,,,C2H5O-,0.0226056355398498,C6H2O4-2,0.0226056355398498,,,,,,,,,,,,,C2H6O,3.0,H2O,2.0,,,,,,,,,,,,,random +,protic-315-minT-highconc,,volume,214.83,Cs+,0.0480452137275526,Fe+2,0.0480452137275526,,,,,,,,,,,,,C2H5O-,0.0480452137275526,C6H2O4-2,0.0480452137275526,,,,,,,,,,,,,C2H6O,3.0,H2O,2.0,,,,,,,,,,,,,random +,protic-315-maxT-highconc,,volume,341.81,Cs+,0.0480452137275526,Fe+2,0.0480452137275526,,,,,,,,,,,,,C2H5O-,0.0480452137275526,C6H2O4-2,0.0480452137275526,,,,,,,,,,,,,C2H6O,3.0,H2O,2.0,,,,,,,,,,,,,random +,aprotic-316-minT-lowconc,,volume,297.36,Cr+3,0.0113028177699249,Al+3,0.0113028177699249,,,,,,,,,,,,,NO3-,0.0678169066195496,,,,,,,,,,,,,,,C2H4Br2,3.0,,,,,,,,,,,,,,,random +,aprotic-316-maxT-lowconc,,volume,385.7,Cr+3,0.0113028177699249,Al+3,0.0113028177699249,,,,,,,,,,,,,NO3-,0.0678169066195496,,,,,,,,,,,,,,,C2H4Br2,3.0,,,,,,,,,,,,,,,random +,aprotic-316-minT-highconc,,volume,297.36,Cr+3,0.0240226068637763,Al+3,0.0240226068637763,,,,,,,,,,,,,NO3-,0.1441356411826579,,,,,,,,,,,,,,,C2H4Br2,3.0,,,,,,,,,,,,,,,random +,aprotic-316-maxT-highconc,,volume,385.7,Cr+3,0.0240226068637763,Al+3,0.0240226068637763,,,,,,,,,,,,,NO3-,0.1441356411826579,,,,,,,,,,,,,,,C2H4Br2,3.0,,,,,,,,,,,,,,,random +,aprotic-317-minT-lowconc,,volume,389.025,H4N+,0.0452112710796997,,,,,,,,,,,,,,,C4BO8-,0.0452112710796997,,,,,,,,,,,,,,,C2H4O4S,1.0,,,,,,,,,,,,,,,random +,aprotic-317-maxT-lowconc,,volume,458.85,H4N+,0.0452112710796997,,,,,,,,,,,,,,,C4BO8-,0.0452112710796997,,,,,,,,,,,,,,,C2H4O4S,1.0,,,,,,,,,,,,,,,random +,aprotic-317-minT-highconc,,volume,389.025,H4N+,0.0960904274551053,,,,,,,,,,,,,,,C4BO8-,0.0960904274551053,,,,,,,,,,,,,,,C2H4O4S,1.0,,,,,,,,,,,,,,,random +,aprotic-317-maxT-highconc,,volume,458.85,H4N+,0.0960904274551053,,,,,,,,,,,,,,,C4BO8-,0.0960904274551053,,,,,,,,,,,,,,,C2H4O4S,1.0,,,,,,,,,,,,,,,random +,MS-318-minT,,number,1000.0,Fe+2,1.0,Pt+2,1.0,,,,,,,,,,,,,NO3-,2.0,F-,1.0,Cl-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-318-maxT,,number,1300.0,Fe+2,1.0,Pt+2,1.0,,,,,,,,,,,,,NO3-,2.0,F-,1.0,Cl-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-319-minT-lowconc,,volume,186.9,Rb+,0.0452112710796997,,,,,,,,,,,,,,,CHO3-,0.0226056355398498,C9H18NO-,0.0226056355398498,,,,,,,,,,,,,C3H6O,3.0,,,,,,,,,,,,,,,random +,aprotic-319-maxT-lowconc,,volume,312.55,Rb+,0.0452112710796997,,,,,,,,,,,,,,,CHO3-,0.0226056355398498,C9H18NO-,0.0226056355398498,,,,,,,,,,,,,C3H6O,3.0,,,,,,,,,,,,,,,random +,aprotic-319-minT-highconc,,volume,186.9,Rb+,0.0960904274551053,,,,,,,,,,,,,,,CHO3-,0.0480452137275526,C9H18NO-,0.0480452137275526,,,,,,,,,,,,,C3H6O,3.0,,,,,,,,,,,,,,,random +,aprotic-319-maxT-highconc,,volume,312.55,Rb+,0.0960904274551053,,,,,,,,,,,,,,,CHO3-,0.0480452137275526,C9H18NO-,0.0480452137275526,,,,,,,,,,,,,C3H6O,3.0,,,,,,,,,,,,,,,random +,aprotic-320-minT-lowconc,,volume,307.65000000000003,Cr+3,0.0082202311053999,Zr+4,0.0082202311053999,V+2,0.0082202311053999,,,,,,,,,,,OH-,0.0411011555269997,CH3O-,0.0164404622107999,O4S-2,0.0082202311053999,,,,,,,,,,,C3H7NO-dimethyl,3.0,,,,,,,,,,,,,,,random +,aprotic-320-maxT-lowconc,,volume,455.05,Cr+3,0.0082202311053999,Zr+4,0.0082202311053999,V+2,0.0082202311053999,,,,,,,,,,,OH-,0.0411011555269997,CH3O-,0.0164404622107999,O4S-2,0.0082202311053999,,,,,,,,,,,C3H7NO-dimethyl,3.0,,,,,,,,,,,,,,,random +,aprotic-320-minT-highconc,,volume,307.65000000000003,Cr+3,0.0174709868100191,Zr+4,0.0174709868100191,V+2,0.0174709868100191,,,,,,,,,,,OH-,0.0873549340500957,CH3O-,0.0349419736200382,O4S-2,0.0174709868100191,,,,,,,,,,,C3H7NO-dimethyl,3.0,,,,,,,,,,,,,,,random +,aprotic-320-maxT-highconc,,volume,455.05,Cr+3,0.0174709868100191,Zr+4,0.0174709868100191,V+2,0.0174709868100191,,,,,,,,,,,OH-,0.0873549340500957,CH3O-,0.0349419736200382,O4S-2,0.0174709868100191,,,,,,,,,,,C3H7NO-dimethyl,3.0,,,,,,,,,,,,,,,random +,aprotic-321-minT-lowconc,,volume,233.8875,Cs+,0.0602816947729329,,,,,,,,,,,,,,,O4S-2,0.0301408473864664,,,,,,,,,,,,,,,C3H7NO-methyl,3.0,C2H4O4S,1.0,C4H8O,2.0,,,,,,,,,,,random +,aprotic-321-maxT-lowconc,,volume,386.175,Cs+,0.0602816947729329,,,,,,,,,,,,,,,O4S-2,0.0301408473864664,,,,,,,,,,,,,,,C3H7NO-methyl,3.0,C2H4O4S,1.0,C4H8O,2.0,,,,,,,,,,,random +,aprotic-321-minT-highconc,,volume,233.8875,Cs+,0.1281205699401404,,,,,,,,,,,,,,,O4S-2,0.0640602849700702,,,,,,,,,,,,,,,C3H7NO-methyl,3.0,C2H4O4S,1.0,C4H8O,2.0,,,,,,,,,,,random +,aprotic-321-maxT-highconc,,volume,386.175,Cs+,0.1281205699401404,,,,,,,,,,,,,,,O4S-2,0.0640602849700702,,,,,,,,,,,,,,,C3H7NO-methyl,3.0,C2H4O4S,1.0,C4H8O,2.0,,,,,,,,,,,random +,protic-322-minT-lowconc,,volume,226.8,Ti+,0.0452112710796997,,,,,,,,,,,,,,,C2F6NO4S2-,0.0452112710796997,,,,,,,,,,,,,,,C4H11NO,3.0,C2H6O,1.0,,,,,,,,,,,,,random +,protic-322-maxT-lowconc,,volume,359.1,Ti+,0.0452112710796997,,,,,,,,,,,,,,,C2F6NO4S2-,0.0452112710796997,,,,,,,,,,,,,,,C4H11NO,3.0,C2H6O,1.0,,,,,,,,,,,,,random +,protic-322-minT-highconc,,volume,226.8,Ti+,0.0960904274551053,,,,,,,,,,,,,,,C2F6NO4S2-,0.0960904274551053,,,,,,,,,,,,,,,C4H11NO,3.0,C2H6O,1.0,,,,,,,,,,,,,random +,protic-322-maxT-highconc,,volume,359.1,Ti+,0.0960904274551053,,,,,,,,,,,,,,,C2F6NO4S2-,0.0960904274551053,,,,,,,,,,,,,,,C4H11NO,3.0,C2H6O,1.0,,,,,,,,,,,,,random +,MS-323-minT,,number,1000.0,O2V+,1.0,K+,1.0,Cr+2,1.0,,,,,,,,,,,O4S-2,1.0,I-,1.0,ClO4-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-323-maxT,,number,1300.0,O2V+,1.0,K+,1.0,Cr+2,1.0,,,,,,,,,,,O4S-2,1.0,I-,1.0,ClO4-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-324-minT-lowconc,,volume,259.39500000000004,Rb+,0.0516700240910854,,,,,,,,,,,,,,,F2NO4S2-,0.0129175060227713,C6H2O4-2,0.0129175060227713,F6P-,0.0129175060227713,,,,,,,,,,,C6H15NO2,3.0,C9H19NO,1.0,C2H6O2,3.0,,,,,,,,,,,random +,protic-324-maxT-lowconc,,volume,437.1221428571428,Rb+,0.0516700240910854,,,,,,,,,,,,,,,F2NO4S2-,0.0129175060227713,C6H2O4-2,0.0129175060227713,F6P-,0.0129175060227713,,,,,,,,,,,C6H15NO2,3.0,C9H19NO,1.0,C2H6O2,3.0,,,,,,,,,,,random +,protic-324-minT-highconc,,volume,259.39500000000004,Rb+,0.1098176313772632,,,,,,,,,,,,,,,F2NO4S2-,0.0274544078443158,C6H2O4-2,0.0274544078443158,F6P-,0.0274544078443158,,,,,,,,,,,C6H15NO2,3.0,C9H19NO,1.0,C2H6O2,3.0,,,,,,,,,,,random +,protic-324-maxT-highconc,,volume,437.1221428571428,Rb+,0.1098176313772632,,,,,,,,,,,,,,,F2NO4S2-,0.0274544078443158,C6H2O4-2,0.0274544078443158,F6P-,0.0274544078443158,,,,,,,,,,,C6H15NO2,3.0,C9H19NO,1.0,C2H6O2,3.0,,,,,,,,,,,random +,protic-325-minT-lowconc,,volume,222.6,H4N+,0.0565140888496246,,,,,,,,,,,,,,,O4S-2,0.0113028177699249,F-,0.0113028177699249,C6H2O4-2,0.0113028177699249,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-325-maxT-lowconc,,volume,420.85,H4N+,0.0565140888496246,,,,,,,,,,,,,,,O4S-2,0.0113028177699249,F-,0.0113028177699249,C6H2O4-2,0.0113028177699249,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-325-minT-highconc,,volume,222.6,H4N+,0.1201130343188816,,,,,,,,,,,,,,,O4S-2,0.0240226068637763,F-,0.0240226068637763,C6H2O4-2,0.0240226068637763,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-325-maxT-highconc,,volume,420.85,H4N+,0.1201130343188816,,,,,,,,,,,,,,,O4S-2,0.0240226068637763,F-,0.0240226068637763,C6H2O4-2,0.0240226068637763,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-326-minT-lowconc,,volume,206.0625,In+3,0.0361690168637598,,,,,,,,,,,,,,,C6H2O4-2,0.0542535252956397,,,,,,,,,,,,,,,C4H11NO,3.0,C2H6O,3.0,C6H15NO2,2.0,,,,,,,,,,,random +,protic-326-maxT-lowconc,,volume,363.49375,In+3,0.0361690168637598,,,,,,,,,,,,,,,C6H2O4-2,0.0542535252956397,,,,,,,,,,,,,,,C4H11NO,3.0,C2H6O,3.0,C6H15NO2,2.0,,,,,,,,,,,random +,protic-326-minT-highconc,,volume,206.0625,In+3,0.0768723419640842,,,,,,,,,,,,,,,C6H2O4-2,0.1153085129461263,,,,,,,,,,,,,,,C4H11NO,3.0,C2H6O,3.0,C6H15NO2,2.0,,,,,,,,,,,random +,protic-326-maxT-highconc,,volume,363.49375,In+3,0.0768723419640842,,,,,,,,,,,,,,,C6H2O4-2,0.1153085129461263,,,,,,,,,,,,,,,C4H11NO,3.0,C2H6O,3.0,C6H15NO2,2.0,,,,,,,,,,,random +,aprotic-327-minT-lowconc,,volume,297.36,Fe+2,0.0301408473864664,,,,,,,,,,,,,,,C4H6F3O2-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Br2,1.0,,,,,,,,,,,,,,,random +,aprotic-327-maxT-lowconc,,volume,385.7,Fe+2,0.0301408473864664,,,,,,,,,,,,,,,C4H6F3O2-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Br2,1.0,,,,,,,,,,,,,,,random +,aprotic-327-minT-highconc,,volume,297.36,Fe+2,0.0640602849700702,,,,,,,,,,,,,,,C4H6F3O2-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Br2,1.0,,,,,,,,,,,,,,,random +,aprotic-327-maxT-highconc,,volume,385.7,Fe+2,0.0640602849700702,,,,,,,,,,,,,,,C4H6F3O2-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Br2,1.0,,,,,,,,,,,,,,,random +,aprotic-328-minT-lowconc,,volume,247.73,Ag+2,0.0301408473864664,,,,,,,,,,,,,,,C2H3O2-,0.0301408473864664,CH3O-,0.0150704236932332,Br-,0.0150704236932332,,,,,,,,,,,CHBr3,3.0,C6H15O4P,3.0,CHCl3,3.0,,,,,,,,,,,random +,aprotic-328-maxT-lowconc,,volume,394.155,Ag+2,0.0301408473864664,,,,,,,,,,,,,,,C2H3O2-,0.0301408473864664,CH3O-,0.0150704236932332,Br-,0.0150704236932332,,,,,,,,,,,CHBr3,3.0,C6H15O4P,3.0,CHCl3,3.0,,,,,,,,,,,random +,aprotic-328-minT-highconc,,volume,247.73,Ag+2,0.0640602849700702,,,,,,,,,,,,,,,C2H3O2-,0.0640602849700702,CH3O-,0.0320301424850351,Br-,0.0320301424850351,,,,,,,,,,,CHBr3,3.0,C6H15O4P,3.0,CHCl3,3.0,,,,,,,,,,,random +,aprotic-328-maxT-highconc,,volume,394.155,Ag+2,0.0640602849700702,,,,,,,,,,,,,,,C2H3O2-,0.0640602849700702,CH3O-,0.0320301424850351,Br-,0.0320301424850351,,,,,,,,,,,CHBr3,3.0,C6H15O4P,3.0,CHCl3,3.0,,,,,,,,,,,random +,protic-329-minT-lowconc,,volume,192.64,Hg+2,0.0301408473864664,,,,,,,,,,,,,,,F2NO4S2-,0.0301408473864664,F2O2P-,0.0301408473864664,,,,,,,,,,,,,CH3OH,2.0,H2O,1.0,C2H6O,3.0,,,,,,,,,,,random +,protic-329-maxT-lowconc,,volume,332.7216666666667,Hg+2,0.0301408473864664,,,,,,,,,,,,,,,F2NO4S2-,0.0301408473864664,F2O2P-,0.0301408473864664,,,,,,,,,,,,,CH3OH,2.0,H2O,1.0,C2H6O,3.0,,,,,,,,,,,random +,protic-329-minT-highconc,,volume,192.64,Hg+2,0.0640602849700702,,,,,,,,,,,,,,,F2NO4S2-,0.0640602849700702,F2O2P-,0.0640602849700702,,,,,,,,,,,,,CH3OH,2.0,H2O,1.0,C2H6O,3.0,,,,,,,,,,,random +,protic-329-maxT-highconc,,volume,332.7216666666667,Hg+2,0.0640602849700702,,,,,,,,,,,,,,,F2NO4S2-,0.0640602849700702,F2O2P-,0.0640602849700702,,,,,,,,,,,,,CH3OH,2.0,H2O,1.0,C2H6O,3.0,,,,,,,,,,,random +,protic-330-minT-lowconc,,volume,166.95000000000002,Pt+2,0.0113028177699249,Sr+2,0.0113028177699249,Pd+2,0.0113028177699249,,,,,,,,,,,BH4-,0.0339084533097748,O4S-2,0.0113028177699249,C2H5O-,0.0113028177699249,,,,,,,,,,,C2H6O,3.0,,,,,,,,,,,,,,,random +,protic-330-maxT-lowconc,,volume,333.45,Pt+2,0.0113028177699249,Sr+2,0.0113028177699249,Pd+2,0.0113028177699249,,,,,,,,,,,BH4-,0.0339084533097748,O4S-2,0.0113028177699249,C2H5O-,0.0113028177699249,,,,,,,,,,,C2H6O,3.0,,,,,,,,,,,,,,,random +,protic-330-minT-highconc,,volume,166.95000000000002,Pt+2,0.0240226068637763,Sr+2,0.0240226068637763,Pd+2,0.0240226068637763,,,,,,,,,,,BH4-,0.0720678205913289,O4S-2,0.0240226068637763,C2H5O-,0.0240226068637763,,,,,,,,,,,C2H6O,3.0,,,,,,,,,,,,,,,random +,protic-330-maxT-highconc,,volume,333.45,Pt+2,0.0240226068637763,Sr+2,0.0240226068637763,Pd+2,0.0240226068637763,,,,,,,,,,,BH4-,0.0720678205913289,O4S-2,0.0240226068637763,C2H5O-,0.0240226068637763,,,,,,,,,,,C2H6O,3.0,,,,,,,,,,,,,,,random +,aprotic-331-minT-lowconc,,volume,294.52500000000003,H4N+,0.0180845084318799,Sr+2,0.0180845084318799,,,,,,,,,,,,,C2H5O-,0.0542535252956397,,,,,,,,,,,,,,,C2H4Br2,2.0,C6H5NO2,3.0,,,,,,,,,,,,,random +,aprotic-331-maxT-lowconc,,volume,430.103,H4N+,0.0180845084318799,Sr+2,0.0180845084318799,,,,,,,,,,,,,C2H5O-,0.0542535252956397,,,,,,,,,,,,,,,C2H4Br2,2.0,C6H5NO2,3.0,,,,,,,,,,,,,random +,aprotic-331-minT-highconc,,volume,294.52500000000003,H4N+,0.0384361709820421,Sr+2,0.0384361709820421,,,,,,,,,,,,,C2H5O-,0.1153085129461263,,,,,,,,,,,,,,,C2H4Br2,2.0,C6H5NO2,3.0,,,,,,,,,,,,,random +,aprotic-331-maxT-highconc,,volume,430.103,H4N+,0.0384361709820421,Sr+2,0.0384361709820421,,,,,,,,,,,,,C2H5O-,0.1153085129461263,,,,,,,,,,,,,,,C2H4Br2,2.0,C6H5NO2,3.0,,,,,,,,,,,,,random +,aprotic-332-minT-lowconc,,volume,231.07875,Mg+2,0.0150704236932332,Be+2,0.0150704236932332,,,,,,,,,,,,,NO3-,0.0301408473864664,F-,0.0150704236932332,C4H6F3O2-,0.0150704236932332,,,,,,,,,,,C4H8O,1.0,C3H6O3,1.0,,,,,,,,,,,,,random +,aprotic-332-maxT-lowconc,,volume,333.45,Mg+2,0.0150704236932332,Be+2,0.0150704236932332,,,,,,,,,,,,,NO3-,0.0301408473864664,F-,0.0150704236932332,C4H6F3O2-,0.0150704236932332,,,,,,,,,,,C4H8O,1.0,C3H6O3,1.0,,,,,,,,,,,,,random +,aprotic-332-minT-highconc,,volume,231.07875,Mg+2,0.0320301424850351,Be+2,0.0320301424850351,,,,,,,,,,,,,NO3-,0.0640602849700702,F-,0.0320301424850351,C4H6F3O2-,0.0320301424850351,,,,,,,,,,,C4H8O,1.0,C3H6O3,1.0,,,,,,,,,,,,,random +,aprotic-332-maxT-highconc,,volume,333.45,Mg+2,0.0320301424850351,Be+2,0.0320301424850351,,,,,,,,,,,,,NO3-,0.0640602849700702,F-,0.0320301424850351,C4H6F3O2-,0.0320301424850351,,,,,,,,,,,C4H8O,1.0,C3H6O3,1.0,,,,,,,,,,,,,random +,protic-333-minT-lowconc,,volume,263.2875,Pt+2,0.0301408473864664,,,,,,,,,,,,,,,CF3O3S-,0.0602816947729329,,,,,,,,,,,,,,,H2O,3.0,C3H8O,1.0,,,,,,,,,,,,,random +,protic-333-maxT-lowconc,,volume,350.2175,Pt+2,0.0301408473864664,,,,,,,,,,,,,,,CF3O3S-,0.0602816947729329,,,,,,,,,,,,,,,H2O,3.0,C3H8O,1.0,,,,,,,,,,,,,random +,protic-333-minT-highconc,,volume,263.2875,Pt+2,0.0640602849700702,,,,,,,,,,,,,,,CF3O3S-,0.1281205699401404,,,,,,,,,,,,,,,H2O,3.0,C3H8O,1.0,,,,,,,,,,,,,random +,protic-333-maxT-highconc,,volume,350.2175,Pt+2,0.0640602849700702,,,,,,,,,,,,,,,CF3O3S-,0.1281205699401404,,,,,,,,,,,,,,,H2O,3.0,C3H8O,1.0,,,,,,,,,,,,,random +,MS-334-minT,,number,1000.0,Cu+,3.0,Pb+2,1.0,Fe+3,1.0,,,,,,,,,,,O4P-3,2.0,F-,1.0,ClO4-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-334-maxT,,number,1300.0,Cu+,3.0,Pb+2,1.0,Fe+3,1.0,,,,,,,,,,,O4P-3,2.0,F-,1.0,ClO4-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-335-minT-lowconc,,volume,217.308,Be+2,0.0322937650569283,,,,,,,,,,,,,,,CO3-2,0.0064587530113856,F6P-,0.0322937650569283,CHO3-,0.019376259034157,,,,,,,,,,,C4H11NO,3.0,CH3OH,2.0,,,,,,,,,,,,,random +,protic-335-maxT-lowconc,,volume,351.196,Be+2,0.0322937650569283,,,,,,,,,,,,,,,CO3-2,0.0064587530113856,F6P-,0.0322937650569283,CHO3-,0.019376259034157,,,,,,,,,,,C4H11NO,3.0,CH3OH,2.0,,,,,,,,,,,,,random +,protic-335-minT-highconc,,volume,217.308,Be+2,0.0686360196107895,,,,,,,,,,,,,,,CO3-2,0.0137272039221579,F6P-,0.0686360196107895,CHO3-,0.0411816117664737,,,,,,,,,,,C4H11NO,3.0,CH3OH,2.0,,,,,,,,,,,,,random +,protic-335-maxT-highconc,,volume,351.196,Be+2,0.0686360196107895,,,,,,,,,,,,,,,CO3-2,0.0137272039221579,F6P-,0.0686360196107895,CHO3-,0.0411816117664737,,,,,,,,,,,C4H11NO,3.0,CH3OH,2.0,,,,,,,,,,,,,random +,protic-336-minT-lowconc,,volume,252.903,Hg+2,0.0361690168637598,,,,,,,,,,,,,,,F2NO4S2-,0.0361690168637598,CO3-2,0.0180845084318799,,,,,,,,,,,,,C2H6O2,3.0,C6H15NO2,2.0,,,,,,,,,,,,,random +,protic-336-maxT-lowconc,,volume,436.411,Hg+2,0.0361690168637598,,,,,,,,,,,,,,,F2NO4S2-,0.0361690168637598,CO3-2,0.0180845084318799,,,,,,,,,,,,,C2H6O2,3.0,C6H15NO2,2.0,,,,,,,,,,,,,random +,protic-336-minT-highconc,,volume,252.903,Hg+2,0.0768723419640842,,,,,,,,,,,,,,,F2NO4S2-,0.0768723419640842,CO3-2,0.0384361709820421,,,,,,,,,,,,,C2H6O2,3.0,C6H15NO2,2.0,,,,,,,,,,,,,random +,protic-336-maxT-highconc,,volume,436.411,Hg+2,0.0768723419640842,,,,,,,,,,,,,,,F2NO4S2-,0.0768723419640842,CO3-2,0.0384361709820421,,,,,,,,,,,,,C2H6O2,3.0,C6H15NO2,2.0,,,,,,,,,,,,,random +,protic-337-minT-lowconc,,volume,213.815,Fe+2,0.0226056355398498,Pd+2,0.0226056355398498,,,,,,,,,,,,,OH-,0.0226056355398498,O4P-3,0.0226056355398498,,,,,,,,,,,,,C2H6O2,1.0,CH3OH,2.0,,,,,,,,,,,,,random +,protic-337-maxT-lowconc,,volume,362.805,Fe+2,0.0226056355398498,Pd+2,0.0226056355398498,,,,,,,,,,,,,OH-,0.0226056355398498,O4P-3,0.0226056355398498,,,,,,,,,,,,,C2H6O2,1.0,CH3OH,2.0,,,,,,,,,,,,,random +,protic-337-minT-highconc,,volume,213.815,Fe+2,0.0480452137275526,Pd+2,0.0480452137275526,,,,,,,,,,,,,OH-,0.0480452137275526,O4P-3,0.0480452137275526,,,,,,,,,,,,,C2H6O2,1.0,CH3OH,2.0,,,,,,,,,,,,,random +,protic-337-maxT-highconc,,volume,362.805,Fe+2,0.0480452137275526,Pd+2,0.0480452137275526,,,,,,,,,,,,,OH-,0.0480452137275526,O4P-3,0.0480452137275526,,,,,,,,,,,,,C2H6O2,1.0,CH3OH,2.0,,,,,,,,,,,,,random +,aprotic-338-minT-lowconc,,volume,166.21500000000003,H4N+,0.0565140888496246,,,,,,,,,,,,,,,C6H2O4-2,0.0113028177699249,C2H4O2-2,0.0113028177699249,ClO4-,0.0113028177699249,,,,,,,,,,,C6H15N,3.0,,,,,,,,,,,,,,,random +,aprotic-338-maxT-lowconc,,volume,343.9,H4N+,0.0565140888496246,,,,,,,,,,,,,,,C6H2O4-2,0.0113028177699249,C2H4O2-2,0.0113028177699249,ClO4-,0.0113028177699249,,,,,,,,,,,C6H15N,3.0,,,,,,,,,,,,,,,random +,aprotic-338-minT-highconc,,volume,166.21500000000003,H4N+,0.1201130343188816,,,,,,,,,,,,,,,C6H2O4-2,0.0240226068637763,C2H4O2-2,0.0240226068637763,ClO4-,0.0240226068637763,,,,,,,,,,,C6H15N,3.0,,,,,,,,,,,,,,,random +,aprotic-338-maxT-highconc,,volume,343.9,H4N+,0.1201130343188816,,,,,,,,,,,,,,,C6H2O4-2,0.0240226068637763,C2H4O2-2,0.0240226068637763,ClO4-,0.0240226068637763,,,,,,,,,,,C6H15N,3.0,,,,,,,,,,,,,,,random +,protic-339-minT-lowconc,,volume,286.65000000000003,H4N+,0.0226056355398498,K+,0.0226056355398498,,,,,,,,,,,,,BF4-,0.0452112710796997,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-339-maxT-lowconc,,volume,354.35,H4N+,0.0226056355398498,K+,0.0226056355398498,,,,,,,,,,,,,BF4-,0.0452112710796997,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-339-minT-highconc,,volume,286.65000000000003,H4N+,0.0480452137275526,K+,0.0480452137275526,,,,,,,,,,,,,BF4-,0.0960904274551053,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-339-maxT-highconc,,volume,354.35,H4N+,0.0480452137275526,K+,0.0480452137275526,,,,,,,,,,,,,BF4-,0.0960904274551053,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-340-minT-lowconc,,volume,232.05,Ni+2,0.0113028177699249,H3O+,0.0113028177699249,Pt+2,0.0113028177699249,,,,,,,,,,,C2F6NO4S2-,0.0565140888496246,,,,,,,,,,,,,,,C4H11NO,2.0,C6H15NO2,2.0,,,,,,,,,,,,,random +,protic-340-maxT-lowconc,,volume,382.5333333333333,Ni+2,0.0113028177699249,H3O+,0.0113028177699249,Pt+2,0.0113028177699249,,,,,,,,,,,C2F6NO4S2-,0.0565140888496246,,,,,,,,,,,,,,,C4H11NO,2.0,C6H15NO2,2.0,,,,,,,,,,,,,random +,protic-340-minT-highconc,,volume,232.05,Ni+2,0.0240226068637763,H3O+,0.0240226068637763,Pt+2,0.0240226068637763,,,,,,,,,,,C2F6NO4S2-,0.1201130343188816,,,,,,,,,,,,,,,C4H11NO,2.0,C6H15NO2,2.0,,,,,,,,,,,,,random +,protic-340-maxT-highconc,,volume,382.5333333333333,Ni+2,0.0240226068637763,H3O+,0.0240226068637763,Pt+2,0.0240226068637763,,,,,,,,,,,C2F6NO4S2-,0.1201130343188816,,,,,,,,,,,,,,,C4H11NO,2.0,C6H15NO2,2.0,,,,,,,,,,,,,random +,aprotic-341-minT-lowconc,,volume,170.1,Pd+2,0.0113028177699249,Cu+,0.0113028177699249,Mg+2,0.0113028177699249,,,,,,,,,,,Br-,0.0452112710796997,ClO4-,0.0113028177699249,,,,,,,,,,,,,C4H7N,2.0,,,,,,,,,,,,,,,random +,aprotic-341-maxT-lowconc,,volume,371.45,Pd+2,0.0113028177699249,Cu+,0.0113028177699249,Mg+2,0.0113028177699249,,,,,,,,,,,Br-,0.0452112710796997,ClO4-,0.0113028177699249,,,,,,,,,,,,,C4H7N,2.0,,,,,,,,,,,,,,,random +,aprotic-341-minT-highconc,,volume,170.1,Pd+2,0.0240226068637763,Cu+,0.0240226068637763,Mg+2,0.0240226068637763,,,,,,,,,,,Br-,0.0960904274551053,ClO4-,0.0240226068637763,,,,,,,,,,,,,C4H7N,2.0,,,,,,,,,,,,,,,random +,aprotic-341-maxT-highconc,,volume,371.45,Pd+2,0.0240226068637763,Cu+,0.0240226068637763,Mg+2,0.0240226068637763,,,,,,,,,,,Br-,0.0960904274551053,ClO4-,0.0240226068637763,,,,,,,,,,,,,C4H7N,2.0,,,,,,,,,,,,,,,random +,protic-342-minT-lowconc,,volume,166.95000000000002,Hg+2,0.0180845084318799,Cr+2,0.0180845084318799,,,,,,,,,,,,,C2H5O-,0.0180845084318799,O4S-2,0.0180845084318799,OH-,0.0180845084318799,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-342-maxT-lowconc,,volume,333.45,Hg+2,0.0180845084318799,Cr+2,0.0180845084318799,,,,,,,,,,,,,C2H5O-,0.0180845084318799,O4S-2,0.0180845084318799,OH-,0.0180845084318799,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-342-minT-highconc,,volume,166.95000000000002,Hg+2,0.0384361709820421,Cr+2,0.0384361709820421,,,,,,,,,,,,,C2H5O-,0.0384361709820421,O4S-2,0.0384361709820421,OH-,0.0384361709820421,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-342-maxT-highconc,,volume,333.45,Hg+2,0.0384361709820421,Cr+2,0.0384361709820421,,,,,,,,,,,,,C2H5O-,0.0384361709820421,O4S-2,0.0384361709820421,OH-,0.0384361709820421,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-343-minT-lowconc,,volume,260.925,Co+2,0.0090422542159399,Fe+2,0.0090422542159399,Tl+3,0.0090422542159399,,,,,,,,,,,C2H5O-,0.0632957795115796,,,,,,,,,,,,,,,C9H19NO,2.0,C3H8O,2.0,,,,,,,,,,,,,random +,protic-343-maxT-lowconc,,volume,397.385,Co+2,0.0090422542159399,Fe+2,0.0090422542159399,Tl+3,0.0090422542159399,,,,,,,,,,,C2H5O-,0.0632957795115796,,,,,,,,,,,,,,,C9H19NO,2.0,C3H8O,2.0,,,,,,,,,,,,,random +,protic-343-minT-highconc,,volume,260.925,Co+2,0.019218085491021,Fe+2,0.019218085491021,Tl+3,0.019218085491021,,,,,,,,,,,C2H5O-,0.1345265984371474,,,,,,,,,,,,,,,C9H19NO,2.0,C3H8O,2.0,,,,,,,,,,,,,random +,protic-343-maxT-highconc,,volume,397.385,Co+2,0.019218085491021,Fe+2,0.019218085491021,Tl+3,0.019218085491021,,,,,,,,,,,C2H5O-,0.1345265984371474,,,,,,,,,,,,,,,C9H19NO,2.0,C3H8O,2.0,,,,,,,,,,,,,random +,protic-344-minT-lowconc,,volume,328.65000000000003,Be+2,0.0301408473864664,,,,,,,,,,,,,,,F-,0.0301408473864664,F2NO4S2-,0.0301408473864664,,,,,,,,,,,,,C9H19NO,1.0,,,,,,,,,,,,,,,random +,protic-344-maxT-lowconc,,volume,456.95,Be+2,0.0301408473864664,,,,,,,,,,,,,,,F-,0.0301408473864664,F2NO4S2-,0.0301408473864664,,,,,,,,,,,,,C9H19NO,1.0,,,,,,,,,,,,,,,random +,protic-344-minT-highconc,,volume,328.65000000000003,Be+2,0.0640602849700702,,,,,,,,,,,,,,,F-,0.0640602849700702,F2NO4S2-,0.0640602849700702,,,,,,,,,,,,,C9H19NO,1.0,,,,,,,,,,,,,,,random +,protic-344-maxT-highconc,,volume,456.95,Be+2,0.0640602849700702,,,,,,,,,,,,,,,F-,0.0640602849700702,F2NO4S2-,0.0640602849700702,,,,,,,,,,,,,C9H19NO,1.0,,,,,,,,,,,,,,,random +,protic-345-minT-lowconc,,volume,207.9,Li+,0.0180845084318799,Cr+2,0.0180845084318799,,,,,,,,,,,,,C3H7O-,0.0542535252956397,,,,,,,,,,,,,,,C6H15NO2,1.0,C3H8O,1.0,,,,,,,,,,,,,random +,protic-345-maxT-lowconc,,volume,379.335,Li+,0.0180845084318799,Cr+2,0.0180845084318799,,,,,,,,,,,,,C3H7O-,0.0542535252956397,,,,,,,,,,,,,,,C6H15NO2,1.0,C3H8O,1.0,,,,,,,,,,,,,random +,protic-345-minT-highconc,,volume,207.9,Li+,0.0384361709820421,Cr+2,0.0384361709820421,,,,,,,,,,,,,C3H7O-,0.1153085129461263,,,,,,,,,,,,,,,C6H15NO2,1.0,C3H8O,1.0,,,,,,,,,,,,,random +,protic-345-maxT-highconc,,volume,379.335,Li+,0.0384361709820421,Cr+2,0.0384361709820421,,,,,,,,,,,,,C3H7O-,0.1153085129461263,,,,,,,,,,,,,,,C6H15NO2,1.0,C3H8O,1.0,,,,,,,,,,,,,random +,protic-346-minT-lowconc,,volume,193.2,Mg+2,0.0075352118466166,Zr+4,0.0075352118466166,Al+3,0.0075352118466166,,,,,,,,,,,OH-,0.0376760592330831,F6P-,0.0226056355398498,Br-,0.0075352118466166,,,,,,,,,,,C3H8O,1.0,,,,,,,,,,,,,,,random +,protic-346-maxT-lowconc,,volume,337.82,Mg+2,0.0075352118466166,Zr+4,0.0075352118466166,Al+3,0.0075352118466166,,,,,,,,,,,OH-,0.0376760592330831,F6P-,0.0226056355398498,Br-,0.0075352118466166,,,,,,,,,,,C3H8O,1.0,,,,,,,,,,,,,,,random +,protic-346-minT-highconc,,volume,193.2,Mg+2,0.0160150712425175,Zr+4,0.0160150712425175,Al+3,0.0160150712425175,,,,,,,,,,,OH-,0.0800753562125877,F6P-,0.0480452137275526,Br-,0.0160150712425175,,,,,,,,,,,C3H8O,1.0,,,,,,,,,,,,,,,random +,protic-346-maxT-highconc,,volume,337.82,Mg+2,0.0160150712425175,Zr+4,0.0160150712425175,Al+3,0.0160150712425175,,,,,,,,,,,OH-,0.0800753562125877,F6P-,0.0480452137275526,Br-,0.0160150712425175,,,,,,,,,,,C3H8O,1.0,,,,,,,,,,,,,,,random +,MS-347-minT,,number,1000.0,Sr+2,1.0,Li+,1.0,,,,,,,,,,,,,F-,3.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-347-maxT,,number,1300.0,Sr+2,1.0,Li+,1.0,,,,,,,,,,,,,F-,3.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-348-minT-lowconc,,volume,170.1,Fe+3,0.0129175060227713,Mg+2,0.0129175060227713,,,,,,,,,,,,,ClO4-,0.038752518068314,C3H7O-,0.0129175060227713,CH3O-,0.0129175060227713,,,,,,,,,,,C4H7N,2.0,,,,,,,,,,,,,,,random +,aprotic-348-maxT-lowconc,,volume,371.45,Fe+3,0.0129175060227713,Mg+2,0.0129175060227713,,,,,,,,,,,,,ClO4-,0.038752518068314,C3H7O-,0.0129175060227713,CH3O-,0.0129175060227713,,,,,,,,,,,C4H7N,2.0,,,,,,,,,,,,,,,random +,aprotic-348-minT-highconc,,volume,170.1,Fe+3,0.0274544078443158,Mg+2,0.0274544078443158,,,,,,,,,,,,,ClO4-,0.0823632235329474,C3H7O-,0.0274544078443158,CH3O-,0.0274544078443158,,,,,,,,,,,C4H7N,2.0,,,,,,,,,,,,,,,random +,aprotic-348-maxT-highconc,,volume,371.45,Fe+3,0.0274544078443158,Mg+2,0.0274544078443158,,,,,,,,,,,,,ClO4-,0.0823632235329474,C3H7O-,0.0274544078443158,CH3O-,0.0274544078443158,,,,,,,,,,,C4H7N,2.0,,,,,,,,,,,,,,,random +,IL-349-minT-lowconc,,volume,300.0,In+3,0.0904225421593995,Sr+2,0.0904225421593995,Zr+4,0.0904225421593995,,,,,,,,,,,C9H18NO-,0.45211271079699966,F2O2P-,0.18084508431880011,C2H4O2-2,0.0904225421593995,,,,,,,,,,,C6H11N2+,1,C12H14N2+2,1,F2NO4S2-,2,NO3-,1,,,,,,,,,random +,IL-349-maxT-lowconc,,volume,400.0,In+3,0.0904225421593995,Sr+2,0.0904225421593995,Zr+4,0.0904225421593995,,,,,,,,,,,C9H18NO-,0.45211271079699966,F2O2P-,0.18084508431880011,C2H4O2-2,0.0904225421593995,,,,,,,,,,,C6H11N2+,1,C12H14N2+2,1,F2NO4S2-,2,NO3-,1,,,,,,,,,random +,IL-349-minT-highconc,,volume,300.0,In+3,0.1921808549102106,Sr+2,0.1921808549102106,Zr+4,0.1921808549102106,,,,,,,,,,,C9H18NO-,0.9609042745510576,F2O2P-,0.3843617098204236,C2H4O2-2,0.1921808549102106,,,,,,,,,,,C6H11N2+,1,C12H14N2+2,1,F2NO4S2-,2,NO3-,1,,,,,,,,,random 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+,protic-350-maxT-highconc,,volume,446.785,Pd+2,0.0240226068637763,Cs+,0.0240226068637763,Zn+2,0.0240226068637763,,,,,,,,,,,F6P-,0.0960904274551053,F-,0.0240226068637763,,,,,,,,,,,,,C2H6O2,2.0,,,,,,,,,,,,,,,random +,protic-351-minT-lowconc,,volume,261.87,Y+3,0.0226056355398498,,,,,,,,,,,,,,,CHO3-,0.0678169066195496,,,,,,,,,,,,,,,C4H11NO,1.0,C2H6O2,2.0,,,,,,,,,,,,,random +,protic-351-maxT-lowconc,,volume,421.6733333333333,Y+3,0.0226056355398498,,,,,,,,,,,,,,,CHO3-,0.0678169066195496,,,,,,,,,,,,,,,C4H11NO,1.0,C2H6O2,2.0,,,,,,,,,,,,,random +,protic-351-minT-highconc,,volume,261.87,Y+3,0.0480452137275526,,,,,,,,,,,,,,,CHO3-,0.1441356411826579,,,,,,,,,,,,,,,C4H11NO,1.0,C2H6O2,2.0,,,,,,,,,,,,,random +,protic-351-maxT-highconc,,volume,421.6733333333333,Y+3,0.0480452137275526,,,,,,,,,,,,,,,CHO3-,0.1441356411826579,,,,,,,,,,,,,,,C4H11NO,1.0,C2H6O2,2.0,,,,,,,,,,,,,random +,aprotic-352-minT-lowconc,,volume,188.76900000000003,Pb+2,0.0129175060227713,Tl+3,0.0129175060227713,,,,,,,,,,,,,AsF6-,0.0516700240910854,CF3O3S-,0.0129175060227713,,,,,,,,,,,,,C6H15N,3.0,C3H7NO-methyl,2.0,,,,,,,,,,,,,random +,aprotic-352-maxT-lowconc,,volume,368.22,Pb+2,0.0129175060227713,Tl+3,0.0129175060227713,,,,,,,,,,,,,AsF6-,0.0516700240910854,CF3O3S-,0.0129175060227713,,,,,,,,,,,,,C6H15N,3.0,C3H7NO-methyl,2.0,,,,,,,,,,,,,random +,aprotic-352-minT-highconc,,volume,188.76900000000003,Pb+2,0.0274544078443158,Tl+3,0.0274544078443158,,,,,,,,,,,,,AsF6-,0.1098176313772632,CF3O3S-,0.0274544078443158,,,,,,,,,,,,,C6H15N,3.0,C3H7NO-methyl,2.0,,,,,,,,,,,,,random +,aprotic-352-maxT-highconc,,volume,368.22,Pb+2,0.0274544078443158,Tl+3,0.0274544078443158,,,,,,,,,,,,,AsF6-,0.1098176313772632,CF3O3S-,0.0274544078443158,,,,,,,,,,,,,C6H15N,3.0,C3H7NO-methyl,2.0,,,,,,,,,,,,,random +,IL-353-minT-lowconc,,volume,300.0,Y+3,0.0904225421593995,Sn+2,0.0904225421593995,,,,,,,,,,,,,F2NO4S2-,0.27126762647819924,C2F6NO4S2-,0.0904225421593995,C2H5O-,0.0904225421593995,,,,,,,,,,,C9H20N+pyro,1,C6H15NO2+,1,C8H20NO+,1,CF3O3S-,3,,,,,,,,,random +,IL-353-maxT-lowconc,,volume,400.0,Y+3,0.0904225421593995,Sn+2,0.0904225421593995,,,,,,,,,,,,,F2NO4S2-,0.27126762647819924,C2F6NO4S2-,0.0904225421593995,C2H5O-,0.0904225421593995,,,,,,,,,,,C9H20N+pyro,1,C6H15NO2+,1,C8H20NO+,1,CF3O3S-,3,,,,,,,,,random +,IL-353-minT-highconc,,volume,300.0,Y+3,0.1921808549102106,Sn+2,0.1921808549102106,,,,,,,,,,,,,F2NO4S2-,0.5765425647306333,C2F6NO4S2-,0.1921808549102106,C2H5O-,0.1921808549102106,,,,,,,,,,,C9H20N+pyro,1,C6H15NO2+,1,C8H20NO+,1,CF3O3S-,3,,,,,,,,,random +,IL-353-maxT-highconc,,volume,400.0,Y+3,0.1921808549102106,Sn+2,0.1921808549102106,,,,,,,,,,,,,F2NO4S2-,0.5765425647306333,C2F6NO4S2-,0.1921808549102106,C2H5O-,0.1921808549102106,,,,,,,,,,,C9H20N+pyro,1,C6H15NO2+,1,C8H20NO+,1,CF3O3S-,3,,,,,,,,,random +,protic-354-minT-lowconc,,volume,426.3,Ag+2,0.0113028177699249,K+,0.0113028177699249,Cu+2,0.0113028177699249,,,,,,,,,,,BH4-,0.0339084533097748,ClO4-,0.0113028177699249,Cl-,0.0113028177699249,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-354-maxT-lowconc,,volume,430.35,Ag+2,0.0113028177699249,K+,0.0113028177699249,Cu+2,0.0113028177699249,,,,,,,,,,,BH4-,0.0339084533097748,ClO4-,0.0113028177699249,Cl-,0.0113028177699249,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-354-minT-highconc,,volume,426.3,Ag+2,0.0240226068637763,K+,0.0240226068637763,Cu+2,0.0240226068637763,,,,,,,,,,,BH4-,0.0720678205913289,ClO4-,0.0240226068637763,Cl-,0.0240226068637763,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-354-maxT-highconc,,volume,430.35,Ag+2,0.0240226068637763,K+,0.0240226068637763,Cu+2,0.0240226068637763,,,,,,,,,,,BH4-,0.0720678205913289,ClO4-,0.0240226068637763,Cl-,0.0240226068637763,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-355-minT-lowconc,,volume,257.6700000000001,Na+,0.0452112710796997,V+2,0.0113028177699249,,,,,,,,,,,,,C2H4O2-2,0.0339084533097748,,,,,,,,,,,,,,,C9H19NO,1.0,H2O,2.0,C3H8O,2.0,,,,,,,,,,,random +,protic-355-maxT-lowconc,,volume,368.258,Na+,0.0452112710796997,V+2,0.0113028177699249,,,,,,,,,,,,,C2H4O2-2,0.0339084533097748,,,,,,,,,,,,,,,C9H19NO,1.0,H2O,2.0,C3H8O,2.0,,,,,,,,,,,random +,protic-355-minT-highconc,,volume,257.6700000000001,Na+,0.0960904274551053,V+2,0.0240226068637763,,,,,,,,,,,,,C2H4O2-2,0.0720678205913289,,,,,,,,,,,,,,,C9H19NO,1.0,H2O,2.0,C3H8O,2.0,,,,,,,,,,,random +,protic-355-maxT-highconc,,volume,368.258,Na+,0.0960904274551053,V+2,0.0240226068637763,,,,,,,,,,,,,C2H4O2-2,0.0720678205913289,,,,,,,,,,,,,,,C9H19NO,1.0,H2O,2.0,C3H8O,2.0,,,,,,,,,,,random +,IL-356-minT-lowconc,,volume,300.0,Hf+4,0.0904225421593995,Pd+2,0.0904225421593995,,,,,,,,,,,,,O4S-2,0.27126762647819846,,,,,,,,,,,,,,,C3H8NO+,1,C8H18N+,1,CF3O3S-,1,F6P-,1,,,,,,,,,random +,IL-356-maxT-lowconc,,volume,400.0,Hf+4,0.0904225421593995,Pd+2,0.0904225421593995,,,,,,,,,,,,,O4S-2,0.27126762647819846,,,,,,,,,,,,,,,C3H8NO+,1,C8H18N+,1,CF3O3S-,1,F6P-,1,,,,,,,,,random +,IL-356-minT-highconc,,volume,300.0,Hf+4,0.1921808549102106,Pd+2,0.1921808549102106,,,,,,,,,,,,,O4S-2,0.5765425647306318,,,,,,,,,,,,,,,C3H8NO+,1,C8H18N+,1,CF3O3S-,1,F6P-,1,,,,,,,,,random +,IL-356-maxT-highconc,,volume,400.0,Hf+4,0.1921808549102106,Pd+2,0.1921808549102106,,,,,,,,,,,,,O4S-2,0.5765425647306318,,,,,,,,,,,,,,,C3H8NO+,1,C8H18N+,1,CF3O3S-,1,F6P-,1,,,,,,,,,random +,protic-357-minT-lowconc,,volume,241.83600000000007,V+2,0.0150704236932332,Pt+2,0.0150704236932332,,,,,,,,,,,,,C4H6F3O2-,0.0301408473864664,BH4-,0.0150704236932332,BF4-,0.0150704236932332,,,,,,,,,,,C2H6O2,2.0,CH3OH,1.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-357-maxT-lowconc,,volume,391.4570000000001,V+2,0.0150704236932332,Pt+2,0.0150704236932332,,,,,,,,,,,,,C4H6F3O2-,0.0301408473864664,BH4-,0.0150704236932332,BF4-,0.0150704236932332,,,,,,,,,,,C2H6O2,2.0,CH3OH,1.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-357-minT-highconc,,volume,241.83600000000007,V+2,0.0320301424850351,Pt+2,0.0320301424850351,,,,,,,,,,,,,C4H6F3O2-,0.0640602849700702,BH4-,0.0320301424850351,BF4-,0.0320301424850351,,,,,,,,,,,C2H6O2,2.0,CH3OH,1.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-357-maxT-highconc,,volume,391.4570000000001,V+2,0.0320301424850351,Pt+2,0.0320301424850351,,,,,,,,,,,,,C4H6F3O2-,0.0640602849700702,BH4-,0.0320301424850351,BF4-,0.0320301424850351,,,,,,,,,,,C2H6O2,2.0,CH3OH,1.0,C4H11NO,2.0,,,,,,,,,,,random +,aprotic-358-minT-lowconc,,volume,316.05,Cs+,0.0452112710796997,,,,,,,,,,,,,,,BH4-,0.0452112710796997,,,,,,,,,,,,,,,C4H8O2S,1.0,,,,,,,,,,,,,,,random +,aprotic-358-maxT-lowconc,,volume,530.1,Cs+,0.0452112710796997,,,,,,,,,,,,,,,BH4-,0.0452112710796997,,,,,,,,,,,,,,,C4H8O2S,1.0,,,,,,,,,,,,,,,random +,aprotic-358-minT-highconc,,volume,316.05,Cs+,0.0960904274551053,,,,,,,,,,,,,,,BH4-,0.0960904274551053,,,,,,,,,,,,,,,C4H8O2S,1.0,,,,,,,,,,,,,,,random +,aprotic-358-maxT-highconc,,volume,530.1,Cs+,0.0960904274551053,,,,,,,,,,,,,,,BH4-,0.0960904274551053,,,,,,,,,,,,,,,C4H8O2S,1.0,,,,,,,,,,,,,,,random +,aprotic-359-minT-lowconc,,volume,247.975,Sr+2,0.0129175060227713,Y+3,0.0129175060227713,,,,,,,,,,,,,OH-,0.0645875301138567,,,,,,,,,,,,,,,C3H7NO-dimethyl,1.0,C4H5F3O2,3.0,CHCl3,2.0,,,,,,,,,,,random +,aprotic-359-maxT-lowconc,,volume,347.9216666666666,Sr+2,0.0129175060227713,Y+3,0.0129175060227713,,,,,,,,,,,,,OH-,0.0645875301138567,,,,,,,,,,,,,,,C3H7NO-dimethyl,1.0,C4H5F3O2,3.0,CHCl3,2.0,,,,,,,,,,,random +,aprotic-359-minT-highconc,,volume,247.975,Sr+2,0.0274544078443158,Y+3,0.0274544078443158,,,,,,,,,,,,,OH-,0.137272039221579,,,,,,,,,,,,,,,C3H7NO-dimethyl,1.0,C4H5F3O2,3.0,CHCl3,2.0,,,,,,,,,,,random +,aprotic-359-maxT-highconc,,volume,347.9216666666666,Sr+2,0.0274544078443158,Y+3,0.0274544078443158,,,,,,,,,,,,,OH-,0.137272039221579,,,,,,,,,,,,,,,C3H7NO-dimethyl,1.0,C4H5F3O2,3.0,CHCl3,2.0,,,,,,,,,,,random +,IL-360-minT-lowconc,,volume,300.0,Fe+3,0.0226056355398498,,,,,,,,,,,,,,,OH-,0.0226056355398498,CF3O3S-,0.0226056355398498,F-,0.0226056355398498,,,,,,,,,,,C16H36P+,3.0,CHO3-,1.0,NO3-,1.0,F2NO4S2-,1.0,,,,,,,,,random +,IL-360-maxT-lowconc,,volume,400.0,Fe+3,0.0226056355398498,,,,,,,,,,,,,,,OH-,0.0226056355398498,CF3O3S-,0.0226056355398498,F-,0.0226056355398498,,,,,,,,,,,C16H36P+,3.0,CHO3-,1.0,NO3-,1.0,F2NO4S2-,1.0,,,,,,,,,random +,IL-360-minT-highconc,,volume,300.0,Fe+3,0.0480452137275526,,,,,,,,,,,,,,,OH-,0.0480452137275526,CF3O3S-,0.0480452137275526,F-,0.0480452137275526,,,,,,,,,,,C16H36P+,3.0,CHO3-,1.0,NO3-,1.0,F2NO4S2-,1.0,,,,,,,,,random +,IL-360-maxT-highconc,,volume,400.0,Fe+3,0.0480452137275526,,,,,,,,,,,,,,,OH-,0.0480452137275526,CF3O3S-,0.0480452137275526,F-,0.0480452137275526,,,,,,,,,,,C16H36P+,3.0,CHO3-,1.0,NO3-,1.0,F2NO4S2-,1.0,,,,,,,,,random +,aprotic-361-minT-lowconc,,volume,300.0375,OV+2,0.0301408473864664,,,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,C6H18N3OP,2.0,C2H6OS,2.0,,,,,,,,,,,,,random +,aprotic-361-maxT-lowconc,,volume,459.325,OV+2,0.0301408473864664,,,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,C6H18N3OP,2.0,C2H6OS,2.0,,,,,,,,,,,,,random +,aprotic-361-minT-highconc,,volume,300.0375,OV+2,0.0640602849700702,,,,,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,C6H18N3OP,2.0,C2H6OS,2.0,,,,,,,,,,,,,random +,aprotic-361-maxT-highconc,,volume,459.325,OV+2,0.0640602849700702,,,,,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,C6H18N3OP,2.0,C2H6OS,2.0,,,,,,,,,,,,,random +,protic-362-minT-lowconc,,volume,199.54200000000003,Fe+2,0.0180845084318799,Ti+,0.0180845084318799,,,,,,,,,,,,,C3H7O-,0.0542535252956397,,,,,,,,,,,,,,,C6H15NO2,2.0,CH3OH,3.0,,,,,,,,,,,,,random +,protic-362-maxT-lowconc,,volume,360.829,Fe+2,0.0180845084318799,Ti+,0.0180845084318799,,,,,,,,,,,,,C3H7O-,0.0542535252956397,,,,,,,,,,,,,,,C6H15NO2,2.0,CH3OH,3.0,,,,,,,,,,,,,random +,protic-362-minT-highconc,,volume,199.54200000000003,Fe+2,0.0384361709820421,Ti+,0.0384361709820421,,,,,,,,,,,,,C3H7O-,0.1153085129461263,,,,,,,,,,,,,,,C6H15NO2,2.0,CH3OH,3.0,,,,,,,,,,,,,random +,protic-362-maxT-highconc,,volume,360.829,Fe+2,0.0384361709820421,Ti+,0.0384361709820421,,,,,,,,,,,,,C3H7O-,0.1153085129461263,,,,,,,,,,,,,,,C6H15NO2,2.0,CH3OH,3.0,,,,,,,,,,,,,random +,protic-363-minT-lowconc,,volume,218.274,Sr+2,0.0322937650569283,,,,,,,,,,,,,,,CO3-2,0.0064587530113856,C4BO8-,0.0322937650569283,Br-,0.019376259034157,,,,,,,,,,,C6H15NO2,3.0,CH3OH,1.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-363-maxT-lowconc,,volume,390.963,Sr+2,0.0322937650569283,,,,,,,,,,,,,,,CO3-2,0.0064587530113856,C4BO8-,0.0322937650569283,Br-,0.019376259034157,,,,,,,,,,,C6H15NO2,3.0,CH3OH,1.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-363-minT-highconc,,volume,218.274,Sr+2,0.0686360196107895,,,,,,,,,,,,,,,CO3-2,0.0137272039221579,C4BO8-,0.0686360196107895,Br-,0.0411816117664737,,,,,,,,,,,C6H15NO2,3.0,CH3OH,1.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-363-maxT-highconc,,volume,390.963,Sr+2,0.0686360196107895,,,,,,,,,,,,,,,CO3-2,0.0137272039221579,C4BO8-,0.0686360196107895,Br-,0.0411816117664737,,,,,,,,,,,C6H15NO2,3.0,CH3OH,1.0,C4H11NO,1.0,,,,,,,,,,,random +,aprotic-364-minT-lowconc,,volume,293.31750000000005,Ti+,0.0150704236932332,Rb+,0.0150704236932332,H4N+,0.0150704236932332,,,,,,,,,,,Cl-,0.0150704236932332,F2NO4S2-,0.0150704236932332,OH-,0.0150704236932332,,,,,,,,,,,C6H5NO2,2.0,C6H18N3OP,2.0,,,,,,,,,,,,,random +,aprotic-364-maxT-lowconc,,volume,469.7275,Ti+,0.0150704236932332,Rb+,0.0150704236932332,H4N+,0.0150704236932332,,,,,,,,,,,Cl-,0.0150704236932332,F2NO4S2-,0.0150704236932332,OH-,0.0150704236932332,,,,,,,,,,,C6H5NO2,2.0,C6H18N3OP,2.0,,,,,,,,,,,,,random +,aprotic-364-minT-highconc,,volume,293.31750000000005,Ti+,0.0320301424850351,Rb+,0.0320301424850351,H4N+,0.0320301424850351,,,,,,,,,,,Cl-,0.0320301424850351,F2NO4S2-,0.0320301424850351,OH-,0.0320301424850351,,,,,,,,,,,C6H5NO2,2.0,C6H18N3OP,2.0,,,,,,,,,,,,,random +,aprotic-364-maxT-highconc,,volume,469.7275,Ti+,0.0320301424850351,Rb+,0.0320301424850351,H4N+,0.0320301424850351,,,,,,,,,,,Cl-,0.0320301424850351,F2NO4S2-,0.0320301424850351,OH-,0.0320301424850351,,,,,,,,,,,C6H5NO2,2.0,C6H18N3OP,2.0,,,,,,,,,,,,,random +,protic-365-minT-lowconc,,volume,190.9425,V+2,0.0150704236932332,Ni+2,0.0150704236932332,,,,,,,,,,,,,C9H18NO-,0.0602816947729329,,,,,,,,,,,,,,,C3H8O,3.0,CH3OH,1.0,,,,,,,,,,,,,random +,protic-365-maxT-lowconc,,volume,333.56875,V+2,0.0150704236932332,Ni+2,0.0150704236932332,,,,,,,,,,,,,C9H18NO-,0.0602816947729329,,,,,,,,,,,,,,,C3H8O,3.0,CH3OH,1.0,,,,,,,,,,,,,random +,protic-365-minT-highconc,,volume,190.9425,V+2,0.0320301424850351,Ni+2,0.0320301424850351,,,,,,,,,,,,,C9H18NO-,0.1281205699401404,,,,,,,,,,,,,,,C3H8O,3.0,CH3OH,1.0,,,,,,,,,,,,,random +,protic-365-maxT-highconc,,volume,333.56875,V+2,0.0320301424850351,Ni+2,0.0320301424850351,,,,,,,,,,,,,C9H18NO-,0.1281205699401404,,,,,,,,,,,,,,,C3H8O,3.0,CH3OH,1.0,,,,,,,,,,,,,random +,aprotic-366-minT-lowconc,,volume,219.975,Cr+2,0.0452112710796997,,,,,,,,,,,,,,,O4S-2,0.0226056355398498,C6H2O4-2,0.0226056355398498,,,,,,,,,,,,,CHCl3,3.0,,,,,,,,,,,,,,,random +,aprotic-366-maxT-lowconc,,volume,317.48999999999995,Cr+2,0.0452112710796997,,,,,,,,,,,,,,,O4S-2,0.0226056355398498,C6H2O4-2,0.0226056355398498,,,,,,,,,,,,,CHCl3,3.0,,,,,,,,,,,,,,,random +,aprotic-366-minT-highconc,,volume,219.975,Cr+2,0.0960904274551053,,,,,,,,,,,,,,,O4S-2,0.0480452137275526,C6H2O4-2,0.0480452137275526,,,,,,,,,,,,,CHCl3,3.0,,,,,,,,,,,,,,,random +,aprotic-366-maxT-highconc,,volume,317.48999999999995,Cr+2,0.0960904274551053,,,,,,,,,,,,,,,O4S-2,0.0480452137275526,C6H2O4-2,0.0480452137275526,,,,,,,,,,,,,CHCl3,3.0,,,,,,,,,,,,,,,random +,aprotic-367-minT-lowconc,,volume,271.95,Tl+3,0.0150704236932332,K+,0.0150704236932332,,,,,,,,,,,,,F2O2P-,0.0301408473864664,I-,0.0150704236932332,CH3O-,0.0150704236932332,,,,,,,,,,,C4H8O3,2.0,,,,,,,,,,,,,,,random +,aprotic-367-maxT-lowconc,,volume,361.0,Tl+3,0.0150704236932332,K+,0.0150704236932332,,,,,,,,,,,,,F2O2P-,0.0301408473864664,I-,0.0150704236932332,CH3O-,0.0150704236932332,,,,,,,,,,,C4H8O3,2.0,,,,,,,,,,,,,,,random +,aprotic-367-minT-highconc,,volume,271.95,Tl+3,0.0320301424850351,K+,0.0320301424850351,,,,,,,,,,,,,F2O2P-,0.0640602849700702,I-,0.0320301424850351,CH3O-,0.0320301424850351,,,,,,,,,,,C4H8O3,2.0,,,,,,,,,,,,,,,random +,aprotic-367-maxT-highconc,,volume,361.0,Tl+3,0.0320301424850351,K+,0.0320301424850351,,,,,,,,,,,,,F2O2P-,0.0640602849700702,I-,0.0320301424850351,CH3O-,0.0320301424850351,,,,,,,,,,,C4H8O3,2.0,,,,,,,,,,,,,,,random +,protic-368-minT-lowconc,,volume,222.6,In+3,0.0150704236932332,Na+,0.0452112710796997,,,,,,,,,,,,,O4P-3,0.0301408473864664,,,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-368-maxT-lowconc,,volume,420.85,In+3,0.0150704236932332,Na+,0.0452112710796997,,,,,,,,,,,,,O4P-3,0.0301408473864664,,,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-368-minT-highconc,,volume,222.6,In+3,0.0320301424850351,Na+,0.0960904274551053,,,,,,,,,,,,,O4P-3,0.0640602849700702,,,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-368-maxT-highconc,,volume,420.85,In+3,0.0320301424850351,Na+,0.0960904274551053,,,,,,,,,,,,,O4P-3,0.0640602849700702,,,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-369-minT-lowconc,,volume,273.105,Na+,0.0452112710796997,,,,,,,,,,,,,,,BH4-,0.0226056355398498,C4H6F3O2-,0.0226056355398498,,,,,,,,,,,,,C2H6O2,1.0,,,,,,,,,,,,,,,random +,protic-369-maxT-lowconc,,volume,446.785,Na+,0.0452112710796997,,,,,,,,,,,,,,,BH4-,0.0226056355398498,C4H6F3O2-,0.0226056355398498,,,,,,,,,,,,,C2H6O2,1.0,,,,,,,,,,,,,,,random +,protic-369-minT-highconc,,volume,273.105,Na+,0.0960904274551053,,,,,,,,,,,,,,,BH4-,0.0480452137275526,C4H6F3O2-,0.0480452137275526,,,,,,,,,,,,,C2H6O2,1.0,,,,,,,,,,,,,,,random +,protic-369-maxT-highconc,,volume,446.785,Na+,0.0960904274551053,,,,,,,,,,,,,,,BH4-,0.0480452137275526,C4H6F3O2-,0.0480452137275526,,,,,,,,,,,,,C2H6O2,1.0,,,,,,,,,,,,,,,random +,protic-370-minT-lowconc,,volume,328.65000000000003,Pt+2,0.0113028177699249,Mn+2,0.0113028177699249,Rb+,0.0113028177699249,,,,,,,,,,,F2NO4S2-,0.0452112710796997,I-,0.0113028177699249,,,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,protic-370-maxT-lowconc,,volume,456.95,Pt+2,0.0113028177699249,Mn+2,0.0113028177699249,Rb+,0.0113028177699249,,,,,,,,,,,F2NO4S2-,0.0452112710796997,I-,0.0113028177699249,,,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,protic-370-minT-highconc,,volume,328.65000000000003,Pt+2,0.0240226068637763,Mn+2,0.0240226068637763,Rb+,0.0240226068637763,,,,,,,,,,,F2NO4S2-,0.0960904274551053,I-,0.0240226068637763,,,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,protic-370-maxT-highconc,,volume,456.95,Pt+2,0.0240226068637763,Mn+2,0.0240226068637763,Rb+,0.0240226068637763,,,,,,,,,,,F2NO4S2-,0.0960904274551053,I-,0.0240226068637763,,,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,aprotic-371-minT-lowconc,,volume,229.95,Na+,0.0113028177699249,Cu+2,0.0113028177699249,Mg+2,0.0113028177699249,,,,,,,,,,,CF3O3S-,0.0565140888496246,,,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,CHCl3,2.0,,,,,,,,,,,,,random +,aprotic-371-maxT-lowconc,,volume,324.3933333333333,Na+,0.0113028177699249,Cu+2,0.0113028177699249,Mg+2,0.0113028177699249,,,,,,,,,,,CF3O3S-,0.0565140888496246,,,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,CHCl3,2.0,,,,,,,,,,,,,random +,aprotic-371-minT-highconc,,volume,229.95,Na+,0.0240226068637763,Cu+2,0.0240226068637763,Mg+2,0.0240226068637763,,,,,,,,,,,CF3O3S-,0.1201130343188816,,,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,CHCl3,2.0,,,,,,,,,,,,,random +,aprotic-371-maxT-highconc,,volume,324.3933333333333,Na+,0.0240226068637763,Cu+2,0.0240226068637763,Mg+2,0.0240226068637763,,,,,,,,,,,CF3O3S-,0.1201130343188816,,,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,CHCl3,2.0,,,,,,,,,,,,,random +,protic-372-minT-lowconc,,volume,221.55,Pd+2,0.0301408473864664,,,,,,,,,,,,,,,BF4-,0.0301408473864664,C2F6NO4S2-,0.0301408473864664,,,,,,,,,,,,,C2H6O,1.0,C6H15NO2,1.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-372-maxT-lowconc,,volume,373.73,Pd+2,0.0301408473864664,,,,,,,,,,,,,,,BF4-,0.0301408473864664,C2F6NO4S2-,0.0301408473864664,,,,,,,,,,,,,C2H6O,1.0,C6H15NO2,1.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-372-minT-highconc,,volume,221.55,Pd+2,0.0640602849700702,,,,,,,,,,,,,,,BF4-,0.0640602849700702,C2F6NO4S2-,0.0640602849700702,,,,,,,,,,,,,C2H6O,1.0,C6H15NO2,1.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-372-maxT-highconc,,volume,373.73,Pd+2,0.0640602849700702,,,,,,,,,,,,,,,BF4-,0.0640602849700702,C2F6NO4S2-,0.0640602849700702,,,,,,,,,,,,,C2H6O,1.0,C6H15NO2,1.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-373-minT-lowconc,,volume,426.3,Hf+4,0.0082202311053999,V+2,0.0082202311053999,Ni+2,0.0082202311053999,,,,,,,,,,,NO3-,0.0657618488431996,,,,,,,,,,,,,,,CH4N2O,3.0,,,,,,,,,,,,,,,random +,protic-373-maxT-lowconc,,volume,430.35,Hf+4,0.0082202311053999,V+2,0.0082202311053999,Ni+2,0.0082202311053999,,,,,,,,,,,NO3-,0.0657618488431996,,,,,,,,,,,,,,,CH4N2O,3.0,,,,,,,,,,,,,,,random +,protic-373-minT-highconc,,volume,426.3,Hf+4,0.0174709868100191,V+2,0.0174709868100191,Ni+2,0.0174709868100191,,,,,,,,,,,NO3-,0.1397678944801531,,,,,,,,,,,,,,,CH4N2O,3.0,,,,,,,,,,,,,,,random +,protic-373-maxT-highconc,,volume,430.35,Hf+4,0.0174709868100191,V+2,0.0174709868100191,Ni+2,0.0174709868100191,,,,,,,,,,,NO3-,0.1397678944801531,,,,,,,,,,,,,,,CH4N2O,3.0,,,,,,,,,,,,,,,random +,aprotic-374-minT-lowconc,,volume,196.735,Be+2,0.0301408473864664,,,,,,,,,,,,,,,BH4-,0.0602816947729329,,,,,,,,,,,,,,,CHCl3,1.0,CH2Cl2,2.0,,,,,,,,,,,,,random +,aprotic-374-maxT-lowconc,,volume,303.81,Be+2,0.0301408473864664,,,,,,,,,,,,,,,BH4-,0.0602816947729329,,,,,,,,,,,,,,,CHCl3,1.0,CH2Cl2,2.0,,,,,,,,,,,,,random +,aprotic-374-minT-highconc,,volume,196.735,Be+2,0.0640602849700702,,,,,,,,,,,,,,,BH4-,0.1281205699401404,,,,,,,,,,,,,,,CHCl3,1.0,CH2Cl2,2.0,,,,,,,,,,,,,random +,aprotic-374-maxT-highconc,,volume,303.81,Be+2,0.0640602849700702,,,,,,,,,,,,,,,BH4-,0.1281205699401404,,,,,,,,,,,,,,,CHCl3,1.0,CH2Cl2,2.0,,,,,,,,,,,,,random +,protic-375-minT-lowconc,,volume,211.75,Mg+2,0.0301408473864664,,,,,,,,,,,,,,,C2H5O-,0.0301408473864664,I-,0.0301408473864664,,,,,,,,,,,,,C2H6O,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-375-maxT-lowconc,,volume,348.01666666666665,Mg+2,0.0301408473864664,,,,,,,,,,,,,,,C2H5O-,0.0301408473864664,I-,0.0301408473864664,,,,,,,,,,,,,C2H6O,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-375-minT-highconc,,volume,211.75,Mg+2,0.0640602849700702,,,,,,,,,,,,,,,C2H5O-,0.0640602849700702,I-,0.0640602849700702,,,,,,,,,,,,,C2H6O,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-375-maxT-highconc,,volume,348.01666666666665,Mg+2,0.0640602849700702,,,,,,,,,,,,,,,C2H5O-,0.0640602849700702,I-,0.0640602849700702,,,,,,,,,,,,,C2H6O,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-376-minT-lowconc,,volume,426.3,Ni+2,0.0180845084318799,Sn+2,0.0180845084318799,,,,,,,,,,,,,F2NO4S2-,0.0180845084318799,F-,0.0180845084318799,C2H4O2-2,0.0180845084318799,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-376-maxT-lowconc,,volume,430.35,Ni+2,0.0180845084318799,Sn+2,0.0180845084318799,,,,,,,,,,,,,F2NO4S2-,0.0180845084318799,F-,0.0180845084318799,C2H4O2-2,0.0180845084318799,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-376-minT-highconc,,volume,426.3,Ni+2,0.0384361709820421,Sn+2,0.0384361709820421,,,,,,,,,,,,,F2NO4S2-,0.0384361709820421,F-,0.0384361709820421,C2H4O2-2,0.0384361709820421,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-376-maxT-highconc,,volume,430.35,Ni+2,0.0384361709820421,Sn+2,0.0384361709820421,,,,,,,,,,,,,F2NO4S2-,0.0384361709820421,F-,0.0384361709820421,C2H4O2-2,0.0384361709820421,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,aprotic-377-minT-lowconc,,volume,271.95,Co+2,0.0100469491288221,Al+3,0.0100469491288221,K+,0.0301408473864664,,,,,,,,,,,O4P-3,0.0200938982576443,CH3O-,0.0100469491288221,F-,0.0100469491288221,,,,,,,,,,,C4H8O3,1.0,,,,,,,,,,,,,,,random +,aprotic-377-maxT-lowconc,,volume,361.0,Co+2,0.0100469491288221,Al+3,0.0100469491288221,K+,0.0301408473864664,,,,,,,,,,,O4P-3,0.0200938982576443,CH3O-,0.0100469491288221,F-,0.0100469491288221,,,,,,,,,,,C4H8O3,1.0,,,,,,,,,,,,,,,random +,aprotic-377-minT-highconc,,volume,271.95,Co+2,0.0213534283233567,Al+3,0.0213534283233567,K+,0.0640602849700702,,,,,,,,,,,O4P-3,0.0427068566467134,CH3O-,0.0213534283233567,F-,0.0213534283233567,,,,,,,,,,,C4H8O3,1.0,,,,,,,,,,,,,,,random +,aprotic-377-maxT-highconc,,volume,361.0,Co+2,0.0213534283233567,Al+3,0.0213534283233567,K+,0.0640602849700702,,,,,,,,,,,O4P-3,0.0427068566467134,CH3O-,0.0213534283233567,F-,0.0213534283233567,,,,,,,,,,,C4H8O3,1.0,,,,,,,,,,,,,,,random +,aprotic-378-minT-lowconc,,volume,262.5,Ni+2,0.0129175060227713,Cr+3,0.0129175060227713,,,,,,,,,,,,,NO3-,0.0645875301138567,,,,,,,,,,,,,,,C4H5N,3.0,,,,,,,,,,,,,,,random +,aprotic-378-maxT-lowconc,,volume,383.8,Ni+2,0.0129175060227713,Cr+3,0.0129175060227713,,,,,,,,,,,,,NO3-,0.0645875301138567,,,,,,,,,,,,,,,C4H5N,3.0,,,,,,,,,,,,,,,random +,aprotic-378-minT-highconc,,volume,262.5,Ni+2,0.0274544078443158,Cr+3,0.0274544078443158,,,,,,,,,,,,,NO3-,0.137272039221579,,,,,,,,,,,,,,,C4H5N,3.0,,,,,,,,,,,,,,,random +,aprotic-378-maxT-highconc,,volume,383.8,Ni+2,0.0274544078443158,Cr+3,0.0274544078443158,,,,,,,,,,,,,NO3-,0.137272039221579,,,,,,,,,,,,,,,C4H5N,3.0,,,,,,,,,,,,,,,random +,aprotic-379-minT-lowconc,,volume,230.16,Cr+2,0.0113028177699249,Mg+2,0.0113028177699249,Ti+,0.0113028177699249,,,,,,,,,,,Cl-,0.0452112710796997,BH4-,0.0113028177699249,,,,,,,,,,,,,C3H8O3S,2.0,CH3OH,2.0,,,,,,,,,,,,,random +,aprotic-379-maxT-lowconc,,volume,363.2325,Cr+2,0.0113028177699249,Mg+2,0.0113028177699249,Ti+,0.0113028177699249,,,,,,,,,,,Cl-,0.0452112710796997,BH4-,0.0113028177699249,,,,,,,,,,,,,C3H8O3S,2.0,CH3OH,2.0,,,,,,,,,,,,,random +,aprotic-379-minT-highconc,,volume,230.16,Cr+2,0.0240226068637763,Mg+2,0.0240226068637763,Ti+,0.0240226068637763,,,,,,,,,,,Cl-,0.0960904274551053,BH4-,0.0240226068637763,,,,,,,,,,,,,C3H8O3S,2.0,CH3OH,2.0,,,,,,,,,,,,,random +,aprotic-379-maxT-highconc,,volume,363.2325,Cr+2,0.0240226068637763,Mg+2,0.0240226068637763,Ti+,0.0240226068637763,,,,,,,,,,,Cl-,0.0960904274551053,BH4-,0.0240226068637763,,,,,,,,,,,,,C3H8O3S,2.0,CH3OH,2.0,,,,,,,,,,,,,random +,aprotic-380-minT-lowconc,,volume,276.15000000000003,V+2,0.0129175060227713,Tl+3,0.0129175060227713,,,,,,,,,,,,,CH3O-,0.038752518068314,C2H5O-,0.0129175060227713,BH4-,0.0129175060227713,,,,,,,,,,,C3H3FO3,2.0,C6H15O4P,2.0,,,,,,,,,,,,,random +,aprotic-380-maxT-lowconc,,volume,456.475,V+2,0.0129175060227713,Tl+3,0.0129175060227713,,,,,,,,,,,,,CH3O-,0.038752518068314,C2H5O-,0.0129175060227713,BH4-,0.0129175060227713,,,,,,,,,,,C3H3FO3,2.0,C6H15O4P,2.0,,,,,,,,,,,,,random +,aprotic-380-minT-highconc,,volume,276.15000000000003,V+2,0.0274544078443158,Tl+3,0.0274544078443158,,,,,,,,,,,,,CH3O-,0.0823632235329474,C2H5O-,0.0274544078443158,BH4-,0.0274544078443158,,,,,,,,,,,C3H3FO3,2.0,C6H15O4P,2.0,,,,,,,,,,,,,random +,aprotic-380-maxT-highconc,,volume,456.475,V+2,0.0274544078443158,Tl+3,0.0274544078443158,,,,,,,,,,,,,CH3O-,0.0823632235329474,C2H5O-,0.0274544078443158,BH4-,0.0274544078443158,,,,,,,,,,,C3H3FO3,2.0,C6H15O4P,2.0,,,,,,,,,,,,,random +,IL-381-minT-lowconc,,volume,300.0,Mn+2,0.180845084318799,,,,,,,,,,,,,,,C4H6F3O2-,0.180845084318799,CHO3-,0.0904225421593995,F6P-,0.0904225421593995,,,,,,,,,,,C11H24N+,1,C16H36P+,1,C8H20NO+,1,C2F6NO4S2-,3,,,,,,,,,random +,IL-381-maxT-lowconc,,volume,400.0,Mn+2,0.180845084318799,,,,,,,,,,,,,,,C4H6F3O2-,0.180845084318799,CHO3-,0.0904225421593995,F6P-,0.0904225421593995,,,,,,,,,,,C11H24N+,1,C16H36P+,1,C8H20NO+,1,C2F6NO4S2-,3,,,,,,,,,random +,IL-381-minT-highconc,,volume,300.0,Mn+2,0.3843617098204212,,,,,,,,,,,,,,,C4H6F3O2-,0.3843617098204212,CHO3-,0.1921808549102106,F6P-,0.1921808549102106,,,,,,,,,,,C11H24N+,1,C16H36P+,1,C8H20NO+,1,C2F6NO4S2-,3,,,,,,,,,random +,IL-381-maxT-highconc,,volume,400.0,Mn+2,0.3843617098204212,,,,,,,,,,,,,,,C4H6F3O2-,0.3843617098204212,CHO3-,0.1921808549102106,F6P-,0.1921808549102106,,,,,,,,,,,C11H24N+,1,C16H36P+,1,C8H20NO+,1,C2F6NO4S2-,3,,,,,,,,,random +,MS-382-minT,,number,1000.0,Mn+2,1.0,Hf+4,1.0,Ni+2,1.0,,,,,,,,,,,F-,3.0,O4P-3,1.0,CO3-2,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-382-maxT,,number,1300.0,Mn+2,1.0,Hf+4,1.0,Ni+2,1.0,,,,,,,,,,,F-,3.0,O4P-3,1.0,CO3-2,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-383-minT-lowconc,,volume,324.45,H4N+,0.0452112710796997,,,,,,,,,,,,,,,C2H3O2-,0.0452112710796997,,,,,,,,,,,,,,,C3H3FO3,2.0,,,,,,,,,,,,,,,random +,aprotic-383-maxT-lowconc,,volume,449.35,H4N+,0.0452112710796997,,,,,,,,,,,,,,,C2H3O2-,0.0452112710796997,,,,,,,,,,,,,,,C3H3FO3,2.0,,,,,,,,,,,,,,,random +,aprotic-383-minT-highconc,,volume,324.45,H4N+,0.0960904274551053,,,,,,,,,,,,,,,C2H3O2-,0.0960904274551053,,,,,,,,,,,,,,,C3H3FO3,2.0,,,,,,,,,,,,,,,random +,aprotic-383-maxT-highconc,,volume,449.35,H4N+,0.0960904274551053,,,,,,,,,,,,,,,C2H3O2-,0.0960904274551053,,,,,,,,,,,,,,,C3H3FO3,2.0,,,,,,,,,,,,,,,random +,protic-384-minT-lowconc,,volume,285.48,Ni+2,0.0301408473864664,,,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,CH3OH,3.0,CH4N2O,3.0,C2H6O,1.0,,,,,,,,,,,random +,protic-384-maxT-lowconc,,volume,369.5635714285714,Ni+2,0.0301408473864664,,,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,CH3OH,3.0,CH4N2O,3.0,C2H6O,1.0,,,,,,,,,,,random +,protic-384-minT-highconc,,volume,285.48,Ni+2,0.0640602849700702,,,,,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,CH3OH,3.0,CH4N2O,3.0,C2H6O,1.0,,,,,,,,,,,random +,protic-384-maxT-highconc,,volume,369.5635714285714,Ni+2,0.0640602849700702,,,,,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,CH3OH,3.0,CH4N2O,3.0,C2H6O,1.0,,,,,,,,,,,random +,aq-385-minT-lowconc,,volume,286.65000000000003,Cs+,0.0226056355398498,Li+,0.0226056355398498,,,,,,,,,,,,,Br-,0.0452112710796997,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-385-maxT-lowconc,,volume,354.35,Cs+,0.0226056355398498,Li+,0.0226056355398498,,,,,,,,,,,,,Br-,0.0452112710796997,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-385-minT-highconc,,volume,286.65000000000003,Cs+,0.0480452137275526,Li+,0.0480452137275526,,,,,,,,,,,,,Br-,0.0960904274551053,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-385-maxT-highconc,,volume,354.35,Cs+,0.0480452137275526,Li+,0.0480452137275526,,,,,,,,,,,,,Br-,0.0960904274551053,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,IL-386-minT-lowconc,,volume,300.0,Li+,0.0452112710796997,,,,,,,,,,,,,,,CH3O-,0.0150704236932332,Br-,0.0150704236932332,C9H18NO-,0.0150704236932332,,,,,,,,,,,C16H36P+,1.0,C9H20N+pyro,1.0,C11H24N+,1.0,NO3-,3.0,,,,,,,,,random +,IL-386-maxT-lowconc,,volume,400.0,Li+,0.0452112710796997,,,,,,,,,,,,,,,CH3O-,0.0150704236932332,Br-,0.0150704236932332,C9H18NO-,0.0150704236932332,,,,,,,,,,,C16H36P+,1.0,C9H20N+pyro,1.0,C11H24N+,1.0,NO3-,3.0,,,,,,,,,random +,IL-386-minT-highconc,,volume,300.0,Li+,0.0960904274551053,,,,,,,,,,,,,,,CH3O-,0.0320301424850351,Br-,0.0320301424850351,C9H18NO-,0.0320301424850351,,,,,,,,,,,C16H36P+,1.0,C9H20N+pyro,1.0,C11H24N+,1.0,NO3-,3.0,,,,,,,,,random +,IL-386-maxT-highconc,,volume,400.0,Li+,0.0960904274551053,,,,,,,,,,,,,,,CH3O-,0.0320301424850351,Br-,0.0320301424850351,C9H18NO-,0.0320301424850351,,,,,,,,,,,C16H36P+,1.0,C9H20N+pyro,1.0,C11H24N+,1.0,NO3-,3.0,,,,,,,,,random +,IL-387-minT-lowconc,,volume,300.0,Ni+2,0.0904225421593995,,,,,,,,,,,,,,,C9H18NO-,0.1808450843187993,,,,,,,,,,,,,,,C8H18N+,1,C5H14NO+,1,C9H20N+pyro,1,Br-,3,,,,,,,,,random +,IL-387-maxT-lowconc,,volume,400.0,Ni+2,0.0904225421593995,,,,,,,,,,,,,,,C9H18NO-,0.1808450843187993,,,,,,,,,,,,,,,C8H18N+,1,C5H14NO+,1,C9H20N+pyro,1,Br-,3,,,,,,,,,random +,IL-387-minT-highconc,,volume,300.0,Ni+2,0.1921808549102106,,,,,,,,,,,,,,,C9H18NO-,0.38436170982042195,,,,,,,,,,,,,,,C8H18N+,1,C5H14NO+,1,C9H20N+pyro,1,Br-,3,,,,,,,,,random +,IL-387-maxT-highconc,,volume,400.0,Ni+2,0.1921808549102106,,,,,,,,,,,,,,,C9H18NO-,0.38436170982042195,,,,,,,,,,,,,,,C8H18N+,1,C5H14NO+,1,C9H20N+pyro,1,Br-,3,,,,,,,,,random +,protic-388-minT-lowconc,,volume,426.3,Ca+2,0.0361690168637598,,,,,,,,,,,,,,,O4S-2,0.0180845084318799,OH-,0.0361690168637598,,,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-388-maxT-lowconc,,volume,430.35,Ca+2,0.0361690168637598,,,,,,,,,,,,,,,O4S-2,0.0180845084318799,OH-,0.0361690168637598,,,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-388-minT-highconc,,volume,426.3,Ca+2,0.0768723419640842,,,,,,,,,,,,,,,O4S-2,0.0384361709820421,OH-,0.0768723419640842,,,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-388-maxT-highconc,,volume,430.35,Ca+2,0.0768723419640842,,,,,,,,,,,,,,,O4S-2,0.0384361709820421,OH-,0.0768723419640842,,,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-389-minT-lowconc,,volume,426.3,Be+2,0.0150704236932332,Fe+2,0.0150704236932332,,,,,,,,,,,,,AsF6-,0.0452112710796997,OH-,0.0150704236932332,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-389-maxT-lowconc,,volume,430.35,Be+2,0.0150704236932332,Fe+2,0.0150704236932332,,,,,,,,,,,,,AsF6-,0.0452112710796997,OH-,0.0150704236932332,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-389-minT-highconc,,volume,426.3,Be+2,0.0320301424850351,Fe+2,0.0320301424850351,,,,,,,,,,,,,AsF6-,0.0960904274551053,OH-,0.0320301424850351,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-389-maxT-highconc,,volume,430.35,Be+2,0.0320301424850351,Fe+2,0.0320301424850351,,,,,,,,,,,,,AsF6-,0.0960904274551053,OH-,0.0320301424850351,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-390-minT-lowconc,,volume,231.0,Be+2,0.0301408473864664,,,,,,,,,,,,,,,C3H7O-,0.0602816947729329,,,,,,,,,,,,,,,C6H15NO2,2.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-390-maxT-lowconc,,volume,396.15,Be+2,0.0301408473864664,,,,,,,,,,,,,,,C3H7O-,0.0602816947729329,,,,,,,,,,,,,,,C6H15NO2,2.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-390-minT-highconc,,volume,231.0,Be+2,0.0640602849700702,,,,,,,,,,,,,,,C3H7O-,0.1281205699401404,,,,,,,,,,,,,,,C6H15NO2,2.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-390-maxT-highconc,,volume,396.15,Be+2,0.0640602849700702,,,,,,,,,,,,,,,C3H7O-,0.1281205699401404,,,,,,,,,,,,,,,C6H15NO2,2.0,C4H11NO,2.0,,,,,,,,,,,,,random +,aprotic-391-minT-lowconc,,volume,260.54,Cu+2,0.0129175060227713,Ag+,0.0129175060227713,Na+,0.0129175060227713,,,,,,,,,,,NO3-,0.0516700240910854,,,,,,,,,,,,,,,C6H15N,1.0,C2H3N,2.0,C2H6OS,3.0,,,,,,,,,,,random +,aprotic-391-maxT-lowconc,,volume,389.1833333333333,Cu+2,0.0129175060227713,Ag+,0.0129175060227713,Na+,0.0129175060227713,,,,,,,,,,,NO3-,0.0516700240910854,,,,,,,,,,,,,,,C6H15N,1.0,C2H3N,2.0,C2H6OS,3.0,,,,,,,,,,,random +,aprotic-391-minT-highconc,,volume,260.54,Cu+2,0.0274544078443158,Ag+,0.0274544078443158,Na+,0.0274544078443158,,,,,,,,,,,NO3-,0.1098176313772632,,,,,,,,,,,,,,,C6H15N,1.0,C2H3N,2.0,C2H6OS,3.0,,,,,,,,,,,random +,aprotic-391-maxT-highconc,,volume,389.1833333333333,Cu+2,0.0274544078443158,Ag+,0.0274544078443158,Na+,0.0274544078443158,,,,,,,,,,,NO3-,0.1098176313772632,,,,,,,,,,,,,,,C6H15N,1.0,C2H3N,2.0,C2H6OS,3.0,,,,,,,,,,,random +,aprotic-392-minT-lowconc,,volume,235.41,Ag+2,0.0301408473864664,,,,,,,,,,,,,,,I-,0.0602816947729329,,,,,,,,,,,,,,,C4H6O3,3.0,,,,,,,,,,,,,,,random +,aprotic-392-maxT-lowconc,,volume,489.25,Ag+2,0.0301408473864664,,,,,,,,,,,,,,,I-,0.0602816947729329,,,,,,,,,,,,,,,C4H6O3,3.0,,,,,,,,,,,,,,,random +,aprotic-392-minT-highconc,,volume,235.41,Ag+2,0.0640602849700702,,,,,,,,,,,,,,,I-,0.1281205699401404,,,,,,,,,,,,,,,C4H6O3,3.0,,,,,,,,,,,,,,,random +,aprotic-392-maxT-highconc,,volume,489.25,Ag+2,0.0640602849700702,,,,,,,,,,,,,,,I-,0.1281205699401404,,,,,,,,,,,,,,,C4H6O3,3.0,,,,,,,,,,,,,,,random +,protic-393-minT-lowconc,,volume,426.3,H4N+,0.0150704236932332,Ti+,0.0150704236932332,K+,0.0150704236932332,,,,,,,,,,,F-,0.0301408473864664,CHO3-,0.0150704236932332,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-393-maxT-lowconc,,volume,430.35,H4N+,0.0150704236932332,Ti+,0.0150704236932332,K+,0.0150704236932332,,,,,,,,,,,F-,0.0301408473864664,CHO3-,0.0150704236932332,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-393-minT-highconc,,volume,426.3,H4N+,0.0320301424850351,Ti+,0.0320301424850351,K+,0.0320301424850351,,,,,,,,,,,F-,0.0640602849700702,CHO3-,0.0320301424850351,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-393-maxT-highconc,,volume,430.35,H4N+,0.0320301424850351,Ti+,0.0320301424850351,K+,0.0320301424850351,,,,,,,,,,,F-,0.0640602849700702,CHO3-,0.0320301424850351,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,aq-394-minT-lowconc,,volume,286.65000000000003,Na+,0.038752518068314,Rb+,0.0129175060227713,,,,,,,,,,,,,BH4-,0.0129175060227713,C6H2O4-2,0.0129175060227713,C2H5O-,0.0129175060227713,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-394-maxT-lowconc,,volume,354.35,Na+,0.038752518068314,Rb+,0.0129175060227713,,,,,,,,,,,,,BH4-,0.0129175060227713,C6H2O4-2,0.0129175060227713,C2H5O-,0.0129175060227713,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-394-minT-highconc,,volume,286.65000000000003,Na+,0.0823632235329474,Rb+,0.0274544078443158,,,,,,,,,,,,,BH4-,0.0274544078443158,C6H2O4-2,0.0274544078443158,C2H5O-,0.0274544078443158,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-394-maxT-highconc,,volume,354.35,Na+,0.0823632235329474,Rb+,0.0274544078443158,,,,,,,,,,,,,BH4-,0.0274544078443158,C6H2O4-2,0.0274544078443158,C2H5O-,0.0274544078443158,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-395-minT-lowconc,,volume,307.65000000000003,Sn+2,0.0129175060227713,Pt+2,0.0129175060227713,Mg+2,0.0129175060227713,,,,,,,,,,,C2H4O2-2,0.0258350120455427,NO3-,0.0258350120455427,,,,,,,,,,,,,C9H19NO,1.0,H2O,1.0,,,,,,,,,,,,,random +,protic-395-maxT-lowconc,,volume,405.65,Sn+2,0.0129175060227713,Pt+2,0.0129175060227713,Mg+2,0.0129175060227713,,,,,,,,,,,C2H4O2-2,0.0258350120455427,NO3-,0.0258350120455427,,,,,,,,,,,,,C9H19NO,1.0,H2O,1.0,,,,,,,,,,,,,random +,protic-395-minT-highconc,,volume,307.65000000000003,Sn+2,0.0274544078443158,Pt+2,0.0274544078443158,Mg+2,0.0274544078443158,,,,,,,,,,,C2H4O2-2,0.0549088156886316,NO3-,0.0549088156886316,,,,,,,,,,,,,C9H19NO,1.0,H2O,1.0,,,,,,,,,,,,,random +,protic-395-maxT-highconc,,volume,405.65,Sn+2,0.0274544078443158,Pt+2,0.0274544078443158,Mg+2,0.0274544078443158,,,,,,,,,,,C2H4O2-2,0.0549088156886316,NO3-,0.0549088156886316,,,,,,,,,,,,,C9H19NO,1.0,H2O,1.0,,,,,,,,,,,,,random +,protic-396-minT-lowconc,,volume,238.35,Ag+2,0.0150704236932332,K+,0.0150704236932332,Cs+,0.0150704236932332,,,,,,,,,,,CO3-2,0.0150704236932332,F2NO4S2-,0.0150704236932332,ClO4-,0.0150704236932332,,,,,,,,,,,C2H6O,2.0,CH4N2O,1.0,C3H8O,1.0,,,,,,,,,,,random +,protic-396-maxT-lowconc,,volume,358.7675,Ag+2,0.0150704236932332,K+,0.0150704236932332,Cs+,0.0150704236932332,,,,,,,,,,,CO3-2,0.0150704236932332,F2NO4S2-,0.0150704236932332,ClO4-,0.0150704236932332,,,,,,,,,,,C2H6O,2.0,CH4N2O,1.0,C3H8O,1.0,,,,,,,,,,,random +,protic-396-minT-highconc,,volume,238.35,Ag+2,0.0320301424850351,K+,0.0320301424850351,Cs+,0.0320301424850351,,,,,,,,,,,CO3-2,0.0320301424850351,F2NO4S2-,0.0320301424850351,ClO4-,0.0320301424850351,,,,,,,,,,,C2H6O,2.0,CH4N2O,1.0,C3H8O,1.0,,,,,,,,,,,random +,protic-396-maxT-highconc,,volume,358.7675,Ag+2,0.0320301424850351,K+,0.0320301424850351,Cs+,0.0320301424850351,,,,,,,,,,,CO3-2,0.0320301424850351,F2NO4S2-,0.0320301424850351,ClO4-,0.0320301424850351,,,,,,,,,,,C2H6O,2.0,CH4N2O,1.0,C3H8O,1.0,,,,,,,,,,,random +,aprotic-397-minT-lowconc,,volume,272.55375,Cr+2,0.0180845084318799,Al+3,0.0180845084318799,,,,,,,,,,,,,O4S-2,0.0361690168637598,C3H7O-,0.0180845084318799,,,,,,,,,,,,,C3H6O3,1.0,CH3NO2,1.0,,,,,,,,,,,,,random +,aprotic-397-maxT-lowconc,,volume,350.17,Cr+2,0.0180845084318799,Al+3,0.0180845084318799,,,,,,,,,,,,,O4S-2,0.0361690168637598,C3H7O-,0.0180845084318799,,,,,,,,,,,,,C3H6O3,1.0,CH3NO2,1.0,,,,,,,,,,,,,random +,aprotic-397-minT-highconc,,volume,272.55375,Cr+2,0.0384361709820421,Al+3,0.0384361709820421,,,,,,,,,,,,,O4S-2,0.0768723419640842,C3H7O-,0.0384361709820421,,,,,,,,,,,,,C3H6O3,1.0,CH3NO2,1.0,,,,,,,,,,,,,random +,aprotic-397-maxT-highconc,,volume,350.17,Cr+2,0.0384361709820421,Al+3,0.0384361709820421,,,,,,,,,,,,,O4S-2,0.0768723419640842,C3H7O-,0.0384361709820421,,,,,,,,,,,,,C3H6O3,1.0,CH3NO2,1.0,,,,,,,,,,,,,random +,aprotic-398-minT-lowconc,,volume,188.76900000000003,Zn+2,0.0452112710796997,,,,,,,,,,,,,,,O4S-2,0.0452112710796997,,,,,,,,,,,,,,,C6H15N,3.0,C3H7NO-methyl,2.0,,,,,,,,,,,,,random +,aprotic-398-maxT-lowconc,,volume,368.22,Zn+2,0.0452112710796997,,,,,,,,,,,,,,,O4S-2,0.0452112710796997,,,,,,,,,,,,,,,C6H15N,3.0,C3H7NO-methyl,2.0,,,,,,,,,,,,,random +,aprotic-398-minT-highconc,,volume,188.76900000000003,Zn+2,0.0960904274551053,,,,,,,,,,,,,,,O4S-2,0.0960904274551053,,,,,,,,,,,,,,,C6H15N,3.0,C3H7NO-methyl,2.0,,,,,,,,,,,,,random +,aprotic-398-maxT-highconc,,volume,368.22,Zn+2,0.0960904274551053,,,,,,,,,,,,,,,O4S-2,0.0960904274551053,,,,,,,,,,,,,,,C6H15N,3.0,C3H7NO-methyl,2.0,,,,,,,,,,,,,random +,aprotic-399-minT-lowconc,,volume,241.71,Ti+,0.0452112710796997,,,,,,,,,,,,,,,C3H7O-,0.0226056355398498,C2F6NO4S2-,0.0226056355398498,,,,,,,,,,,,,C6H15O4P,3.0,C4H5N,2.0,,,,,,,,,,,,,random +,aprotic-399-maxT-lowconc,,volume,431.68,Ti+,0.0452112710796997,,,,,,,,,,,,,,,C3H7O-,0.0226056355398498,C2F6NO4S2-,0.0226056355398498,,,,,,,,,,,,,C6H15O4P,3.0,C4H5N,2.0,,,,,,,,,,,,,random +,aprotic-399-minT-highconc,,volume,241.71,Ti+,0.0960904274551053,,,,,,,,,,,,,,,C3H7O-,0.0480452137275526,C2F6NO4S2-,0.0480452137275526,,,,,,,,,,,,,C6H15O4P,3.0,C4H5N,2.0,,,,,,,,,,,,,random +,aprotic-399-maxT-highconc,,volume,431.68,Ti+,0.0960904274551053,,,,,,,,,,,,,,,C3H7O-,0.0480452137275526,C2F6NO4S2-,0.0480452137275526,,,,,,,,,,,,,C6H15O4P,3.0,C4H5N,2.0,,,,,,,,,,,,,random +,aprotic-400-minT-lowconc,,volume,268.8,Ba+2,0.0082202311053999,Be+2,0.0082202311053999,H4N+,0.0328809244215998,,,,,,,,,,,CO3-2,0.0246606933161998,AsF6-,0.0082202311053999,CH3O-,0.0082202311053999,,,,,,,,,,,C3H8O3S,3.0,C4H5F3O2,1.0,,,,,,,,,,,,,random +,aprotic-400-maxT-lowconc,,volume,387.3625,Ba+2,0.0082202311053999,Be+2,0.0082202311053999,H4N+,0.0328809244215998,,,,,,,,,,,CO3-2,0.0246606933161998,AsF6-,0.0082202311053999,CH3O-,0.0082202311053999,,,,,,,,,,,C3H8O3S,3.0,C4H5F3O2,1.0,,,,,,,,,,,,,random +,aprotic-400-minT-highconc,,volume,268.8,Ba+2,0.0174709868100191,Be+2,0.0174709868100191,H4N+,0.0698839472400765,,,,,,,,,,,CO3-2,0.0524129604300574,AsF6-,0.0174709868100191,CH3O-,0.0174709868100191,,,,,,,,,,,C3H8O3S,3.0,C4H5F3O2,1.0,,,,,,,,,,,,,random +,aprotic-400-maxT-highconc,,volume,387.3625,Ba+2,0.0174709868100191,Be+2,0.0174709868100191,H4N+,0.0698839472400765,,,,,,,,,,,CO3-2,0.0524129604300574,AsF6-,0.0174709868100191,CH3O-,0.0174709868100191,,,,,,,,,,,C3H8O3S,3.0,C4H5F3O2,1.0,,,,,,,,,,,,,random +,MS-401-minT,,number,1000.0,Cs+,1.0,,,,,,,,,,,,,,,ClO4-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-401-maxT,,number,1300.0,Cs+,1.0,,,,,,,,,,,,,,,ClO4-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-402-minT-lowconc,,volume,225.75,Mn+2,0.0322937650569283,,,,,,,,,,,,,,,C2H5O-,0.0322937650569283,C2H4O2-2,0.0064587530113856,BH4-,0.019376259034157,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,,random +,aprotic-402-maxT-lowconc,,volume,340.1,Mn+2,0.0322937650569283,,,,,,,,,,,,,,,C2H5O-,0.0322937650569283,C2H4O2-2,0.0064587530113856,BH4-,0.019376259034157,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,,random +,aprotic-402-minT-highconc,,volume,225.75,Mn+2,0.0686360196107895,,,,,,,,,,,,,,,C2H5O-,0.0686360196107895,C2H4O2-2,0.0137272039221579,BH4-,0.0411816117664737,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,,random +,aprotic-402-maxT-highconc,,volume,340.1,Mn+2,0.0686360196107895,,,,,,,,,,,,,,,C2H5O-,0.0686360196107895,C2H4O2-2,0.0137272039221579,BH4-,0.0411816117664737,,,,,,,,,,,C4H10O2,1.0,,,,,,,,,,,,,,,random +,protic-403-minT-lowconc,,volume,270.90000000000003,Hf+4,0.0075352118466166,Cu+,0.0301408473864664,Cr+2,0.0075352118466166,,,,,,,,,,,O4S-2,0.0301408473864664,C3H7O-,0.0075352118466166,OH-,0.0075352118466166,,,,,,,,,,,C4H11NO,1.0,H2O,2.0,,,,,,,,,,,,,random +,protic-403-maxT-lowconc,,volume,360.05,Hf+4,0.0075352118466166,Cu+,0.0301408473864664,Cr+2,0.0075352118466166,,,,,,,,,,,O4S-2,0.0301408473864664,C3H7O-,0.0075352118466166,OH-,0.0075352118466166,,,,,,,,,,,C4H11NO,1.0,H2O,2.0,,,,,,,,,,,,,random +,protic-403-minT-highconc,,volume,270.90000000000003,Hf+4,0.0160150712425175,Cu+,0.0640602849700702,Cr+2,0.0160150712425175,,,,,,,,,,,O4S-2,0.0640602849700702,C3H7O-,0.0160150712425175,OH-,0.0160150712425175,,,,,,,,,,,C4H11NO,1.0,H2O,2.0,,,,,,,,,,,,,random +,protic-403-maxT-highconc,,volume,360.05,Hf+4,0.0160150712425175,Cu+,0.0640602849700702,Cr+2,0.0160150712425175,,,,,,,,,,,O4S-2,0.0640602849700702,C3H7O-,0.0160150712425175,OH-,0.0160150712425175,,,,,,,,,,,C4H11NO,1.0,H2O,2.0,,,,,,,,,,,,,random +,aq-404-minT-lowconc,,volume,286.65000000000003,Tl+3,0.0226056355398498,,,,,,,,,,,,,,,AsF6-,0.0452112710796997,F6P-,0.0226056355398498,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-404-maxT-lowconc,,volume,354.35,Tl+3,0.0226056355398498,,,,,,,,,,,,,,,AsF6-,0.0452112710796997,F6P-,0.0226056355398498,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-404-minT-highconc,,volume,286.65000000000003,Tl+3,0.0480452137275526,,,,,,,,,,,,,,,AsF6-,0.0960904274551053,F6P-,0.0480452137275526,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-404-maxT-highconc,,volume,354.35,Tl+3,0.0480452137275526,,,,,,,,,,,,,,,AsF6-,0.0960904274551053,F6P-,0.0480452137275526,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-405-minT-lowconc,,volume,328.65000000000003,Co+2,0.0090422542159399,Zn+2,0.0090422542159399,Ag+,0.0361690168637598,,,,,,,,,,,CO3-2,0.0361690168637598,,,,,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,protic-405-maxT-lowconc,,volume,456.95,Co+2,0.0090422542159399,Zn+2,0.0090422542159399,Ag+,0.0361690168637598,,,,,,,,,,,CO3-2,0.0361690168637598,,,,,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,protic-405-minT-highconc,,volume,328.65000000000003,Co+2,0.019218085491021,Zn+2,0.019218085491021,Ag+,0.0768723419640842,,,,,,,,,,,CO3-2,0.0768723419640842,,,,,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,protic-405-maxT-highconc,,volume,456.95,Co+2,0.019218085491021,Zn+2,0.019218085491021,Ag+,0.0768723419640842,,,,,,,,,,,CO3-2,0.0768723419640842,,,,,,,,,,,,,,,C9H19NO,2.0,,,,,,,,,,,,,,,random +,aprotic-406-minT-lowconc,,volume,234.78,Al+3,0.0129175060227713,Cd+2,0.0129175060227713,,,,,,,,,,,,,BH4-,0.0516700240910854,ClO4-,0.0129175060227713,,,,,,,,,,,,,C4H6O2,3.0,C4H5N,1.0,C3H6O,1.0,,,,,,,,,,,random +,aprotic-406-maxT-lowconc,,volume,411.16,Al+3,0.0129175060227713,Cd+2,0.0129175060227713,,,,,,,,,,,,,BH4-,0.0516700240910854,ClO4-,0.0129175060227713,,,,,,,,,,,,,C4H6O2,3.0,C4H5N,1.0,C3H6O,1.0,,,,,,,,,,,random +,aprotic-406-minT-highconc,,volume,234.78,Al+3,0.0274544078443158,Cd+2,0.0274544078443158,,,,,,,,,,,,,BH4-,0.1098176313772632,ClO4-,0.0274544078443158,,,,,,,,,,,,,C4H6O2,3.0,C4H5N,1.0,C3H6O,1.0,,,,,,,,,,,random +,aprotic-406-maxT-highconc,,volume,411.16,Al+3,0.0274544078443158,Cd+2,0.0274544078443158,,,,,,,,,,,,,BH4-,0.1098176313772632,ClO4-,0.0274544078443158,,,,,,,,,,,,,C4H6O2,3.0,C4H5N,1.0,C3H6O,1.0,,,,,,,,,,,random +,protic-407-minT-lowconc,,volume,236.25,Cr+3,0.0129175060227713,Fe+2,0.0129175060227713,,,,,,,,,,,,,C2H3O2-,0.0516700240910854,AsF6-,0.0129175060227713,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-407-maxT-lowconc,,volume,361.76,Cr+3,0.0129175060227713,Fe+2,0.0129175060227713,,,,,,,,,,,,,C2H3O2-,0.0516700240910854,AsF6-,0.0129175060227713,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-407-minT-highconc,,volume,236.25,Cr+3,0.0274544078443158,Fe+2,0.0274544078443158,,,,,,,,,,,,,C2H3O2-,0.1098176313772632,AsF6-,0.0274544078443158,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-407-maxT-highconc,,volume,361.76,Cr+3,0.0274544078443158,Fe+2,0.0274544078443158,,,,,,,,,,,,,C2H3O2-,0.1098176313772632,AsF6-,0.0274544078443158,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,IL-408-minT-lowconc,,volume,300.0,Pd+2,0.0904225421593995,,,,,,,,,,,,,,,I-,0.1808450843187993,,,,,,,,,,,,,,,C8H20NO+,1,C5H14NO+,1,C12H14N2+2,1,CF3O3S-,4,,,,,,,,,random +,IL-408-maxT-lowconc,,volume,400.0,Pd+2,0.0904225421593995,,,,,,,,,,,,,,,I-,0.1808450843187993,,,,,,,,,,,,,,,C8H20NO+,1,C5H14NO+,1,C12H14N2+2,1,CF3O3S-,4,,,,,,,,,random +,IL-408-minT-highconc,,volume,300.0,Pd+2,0.1921808549102106,,,,,,,,,,,,,,,I-,0.38436170982042195,,,,,,,,,,,,,,,C8H20NO+,1,C5H14NO+,1,C12H14N2+2,1,CF3O3S-,4,,,,,,,,,random +,IL-408-maxT-highconc,,volume,400.0,Pd+2,0.1921808549102106,,,,,,,,,,,,,,,I-,0.38436170982042195,,,,,,,,,,,,,,,C8H20NO+,1,C5H14NO+,1,C12H14N2+2,1,CF3O3S-,4,,,,,,,,,random +,protic-409-minT-lowconc,,volume,220.99,Cr+3,0.0129175060227713,Hg+2,0.0129175060227713,Cu+2,0.0129175060227713,,,,,,,,,,,CO3-2,0.038752518068314,I-,0.0129175060227713,,,,,,,,,,,,,CH3OH,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-409-maxT-lowconc,,volume,354.5716666666666,Cr+3,0.0129175060227713,Hg+2,0.0129175060227713,Cu+2,0.0129175060227713,,,,,,,,,,,CO3-2,0.038752518068314,I-,0.0129175060227713,,,,,,,,,,,,,CH3OH,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-409-minT-highconc,,volume,220.99,Cr+3,0.0274544078443158,Hg+2,0.0274544078443158,Cu+2,0.0274544078443158,,,,,,,,,,,CO3-2,0.0823632235329474,I-,0.0274544078443158,,,,,,,,,,,,,CH3OH,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-409-maxT-highconc,,volume,354.5716666666666,Cr+3,0.0274544078443158,Hg+2,0.0274544078443158,Cu+2,0.0274544078443158,,,,,,,,,,,CO3-2,0.0823632235329474,I-,0.0274544078443158,,,,,,,,,,,,,CH3OH,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-410-minT-lowconc,,volume,282.1875,Cu+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0602816947729329,,,,,,,,,,,,,,,CH4N2O,1.0,C4H11NO,3.0,,,,,,,,,,,,,random +,protic-410-maxT-lowconc,,volume,374.0625,Cu+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0602816947729329,,,,,,,,,,,,,,,CH4N2O,1.0,C4H11NO,3.0,,,,,,,,,,,,,random +,protic-410-minT-highconc,,volume,282.1875,Cu+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.1281205699401404,,,,,,,,,,,,,,,CH4N2O,1.0,C4H11NO,3.0,,,,,,,,,,,,,random +,protic-410-maxT-highconc,,volume,374.0625,Cu+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.1281205699401404,,,,,,,,,,,,,,,CH4N2O,1.0,C4H11NO,3.0,,,,,,,,,,,,,random +,protic-411-minT-lowconc,,volume,243.74,V+3,0.0069555801661076,Na+,0.0347779008305382,Pb+2,0.0069555801661076,,,,,,,,,,,CO3-2,0.0278223206644306,NO3-,0.0069555801661076,CH3O-,0.0069555801661076,,,,,,,,,,,C6H15NO2,3.0,CH4N2O,1.0,CH3OH,2.0,,,,,,,,,,,random +,protic-411-maxT-lowconc,,volume,389.0883333333333,V+3,0.0069555801661076,Na+,0.0347779008305382,Pb+2,0.0069555801661076,,,,,,,,,,,CO3-2,0.0278223206644306,NO3-,0.0069555801661076,CH3O-,0.0069555801661076,,,,,,,,,,,C6H15NO2,3.0,CH4N2O,1.0,CH3OH,2.0,,,,,,,,,,,random +,protic-411-minT-highconc,,volume,243.74,V+3,0.0147831426854008,Na+,0.073915713427004,Pb+2,0.0147831426854008,,,,,,,,,,,CO3-2,0.0591325707416032,NO3-,0.0147831426854008,CH3O-,0.0147831426854008,,,,,,,,,,,C6H15NO2,3.0,CH4N2O,1.0,CH3OH,2.0,,,,,,,,,,,random +,protic-411-maxT-highconc,,volume,389.0883333333333,V+3,0.0147831426854008,Na+,0.073915713427004,Pb+2,0.0147831426854008,,,,,,,,,,,CO3-2,0.0591325707416032,NO3-,0.0147831426854008,CH3O-,0.0147831426854008,,,,,,,,,,,C6H15NO2,3.0,CH4N2O,1.0,CH3OH,2.0,,,,,,,,,,,random +,aprotic-412-minT-lowconc,,volume,231.735,Mg+2,0.0322937650569283,,,,,,,,,,,,,,,NO3-,0.0322937650569283,C4H6F3O2-,0.019376259034157,CO3-2,0.0064587530113856,,,,,,,,,,,C2H3N,2.0,C2H6OS,1.0,C3H6O,2.0,,,,,,,,,,,random +,aprotic-412-maxT-lowconc,,volume,347.7,Mg+2,0.0322937650569283,,,,,,,,,,,,,,,NO3-,0.0322937650569283,C4H6F3O2-,0.019376259034157,CO3-2,0.0064587530113856,,,,,,,,,,,C2H3N,2.0,C2H6OS,1.0,C3H6O,2.0,,,,,,,,,,,random +,aprotic-412-minT-highconc,,volume,231.735,Mg+2,0.0686360196107895,,,,,,,,,,,,,,,NO3-,0.0686360196107895,C4H6F3O2-,0.0411816117664737,CO3-2,0.0137272039221579,,,,,,,,,,,C2H3N,2.0,C2H6OS,1.0,C3H6O,2.0,,,,,,,,,,,random +,aprotic-412-maxT-highconc,,volume,347.7,Mg+2,0.0686360196107895,,,,,,,,,,,,,,,NO3-,0.0686360196107895,C4H6F3O2-,0.0411816117664737,CO3-2,0.0137272039221579,,,,,,,,,,,C2H3N,2.0,C2H6OS,1.0,C3H6O,2.0,,,,,,,,,,,random +,protic-413-minT-lowconc,,volume,193.2,Hg+2,0.0129175060227713,H3O+,0.0129175060227713,H4N+,0.0129175060227713,,,,,,,,,,,BH4-,0.0258350120455427,CF3O3S-,0.0129175060227713,CH3O-,0.0129175060227713,,,,,,,,,,,C3H8O,3.0,,,,,,,,,,,,,,,random +,protic-413-maxT-lowconc,,volume,337.82,Hg+2,0.0129175060227713,H3O+,0.0129175060227713,H4N+,0.0129175060227713,,,,,,,,,,,BH4-,0.0258350120455427,CF3O3S-,0.0129175060227713,CH3O-,0.0129175060227713,,,,,,,,,,,C3H8O,3.0,,,,,,,,,,,,,,,random +,protic-413-minT-highconc,,volume,193.2,Hg+2,0.0274544078443158,H3O+,0.0274544078443158,H4N+,0.0274544078443158,,,,,,,,,,,BH4-,0.0549088156886316,CF3O3S-,0.0274544078443158,CH3O-,0.0274544078443158,,,,,,,,,,,C3H8O,3.0,,,,,,,,,,,,,,,random +,protic-413-maxT-highconc,,volume,337.82,Hg+2,0.0274544078443158,H3O+,0.0274544078443158,H4N+,0.0274544078443158,,,,,,,,,,,BH4-,0.0549088156886316,CF3O3S-,0.0274544078443158,CH3O-,0.0274544078443158,,,,,,,,,,,C3H8O,3.0,,,,,,,,,,,,,,,random +,aprotic-414-minT-lowconc,,volume,235.41,Pt+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,,,AsF6-,0.0452112710796997,F-,0.0150704236932332,,,,,,,,,,,,,C4H6O3,1.0,,,,,,,,,,,,,,,random +,aprotic-414-maxT-lowconc,,volume,489.25,Pt+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,,,AsF6-,0.0452112710796997,F-,0.0150704236932332,,,,,,,,,,,,,C4H6O3,1.0,,,,,,,,,,,,,,,random +,aprotic-414-minT-highconc,,volume,235.41,Pt+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,,,AsF6-,0.0960904274551053,F-,0.0320301424850351,,,,,,,,,,,,,C4H6O3,1.0,,,,,,,,,,,,,,,random +,aprotic-414-maxT-highconc,,volume,489.25,Pt+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,,,AsF6-,0.0960904274551053,F-,0.0320301424850351,,,,,,,,,,,,,C4H6O3,1.0,,,,,,,,,,,,,,,random +,IL-415-minT-lowconc,,volume,300.0,Cd+2,0.0322937650569283,,,,,,,,,,,,,,,C6H2O4-2,0.0064587530113856,NO3-,0.0322937650569283,F2NO4S2-,0.019376259034157,,,,,,,,,,,C6H15NO2+,1.0,C9H20N+piper,1.0,C2H3O2-,1.0,CF3O3S-,1.0,,,,,,,,,random +,IL-415-maxT-lowconc,,volume,400.0,Cd+2,0.0322937650569283,,,,,,,,,,,,,,,C6H2O4-2,0.0064587530113856,NO3-,0.0322937650569283,F2NO4S2-,0.019376259034157,,,,,,,,,,,C6H15NO2+,1.0,C9H20N+piper,1.0,C2H3O2-,1.0,CF3O3S-,1.0,,,,,,,,,random +,IL-415-minT-highconc,,volume,300.0,Cd+2,0.0686360196107895,,,,,,,,,,,,,,,C6H2O4-2,0.0137272039221579,NO3-,0.0686360196107895,F2NO4S2-,0.0411816117664737,,,,,,,,,,,C6H15NO2+,1.0,C9H20N+piper,1.0,C2H3O2-,1.0,CF3O3S-,1.0,,,,,,,,,random +,IL-415-maxT-highconc,,volume,400.0,Cd+2,0.0686360196107895,,,,,,,,,,,,,,,C6H2O4-2,0.0137272039221579,NO3-,0.0686360196107895,F2NO4S2-,0.0411816117664737,,,,,,,,,,,C6H15NO2+,1.0,C9H20N+piper,1.0,C2H3O2-,1.0,CF3O3S-,1.0,,,,,,,,,random +,protic-416-minT-lowconc,,volume,241.5,Be+2,0.0113028177699249,Cs+,0.0452112710796997,,,,,,,,,,,,,CO3-2,0.0339084533097748,,,,,,,,,,,,,,,C2H6O,3.0,C9H19NO,3.0,C6H15NO2,2.0,,,,,,,,,,,random +,protic-416-maxT-lowconc,,volume,401.6125,Be+2,0.0113028177699249,Cs+,0.0452112710796997,,,,,,,,,,,,,CO3-2,0.0339084533097748,,,,,,,,,,,,,,,C2H6O,3.0,C9H19NO,3.0,C6H15NO2,2.0,,,,,,,,,,,random +,protic-416-minT-highconc,,volume,241.5,Be+2,0.0240226068637763,Cs+,0.0960904274551053,,,,,,,,,,,,,CO3-2,0.0720678205913289,,,,,,,,,,,,,,,C2H6O,3.0,C9H19NO,3.0,C6H15NO2,2.0,,,,,,,,,,,random +,protic-416-maxT-highconc,,volume,401.6125,Be+2,0.0240226068637763,Cs+,0.0960904274551053,,,,,,,,,,,,,CO3-2,0.0720678205913289,,,,,,,,,,,,,,,C2H6O,3.0,C9H19NO,3.0,C6H15NO2,2.0,,,,,,,,,,,random +,protic-417-minT-lowconc,,volume,212.45,Cr+2,0.0129175060227713,Y+3,0.0129175060227713,,,,,,,,,,,,,C9H18NO-,0.038752518068314,C2H3O2-,0.0129175060227713,F-,0.0129175060227713,,,,,,,,,,,C4H11NO,3.0,C6H15NO2,1.0,C2H6O,2.0,,,,,,,,,,,random +,protic-417-maxT-lowconc,,volume,367.01666666666665,Cr+2,0.0129175060227713,Y+3,0.0129175060227713,,,,,,,,,,,,,C9H18NO-,0.038752518068314,C2H3O2-,0.0129175060227713,F-,0.0129175060227713,,,,,,,,,,,C4H11NO,3.0,C6H15NO2,1.0,C2H6O,2.0,,,,,,,,,,,random +,protic-417-minT-highconc,,volume,212.45,Cr+2,0.0274544078443158,Y+3,0.0274544078443158,,,,,,,,,,,,,C9H18NO-,0.0823632235329474,C2H3O2-,0.0274544078443158,F-,0.0274544078443158,,,,,,,,,,,C4H11NO,3.0,C6H15NO2,1.0,C2H6O,2.0,,,,,,,,,,,random +,protic-417-maxT-highconc,,volume,367.01666666666665,Cr+2,0.0274544078443158,Y+3,0.0274544078443158,,,,,,,,,,,,,C9H18NO-,0.0823632235329474,C2H3O2-,0.0274544078443158,F-,0.0274544078443158,,,,,,,,,,,C4H11NO,3.0,C6H15NO2,1.0,C2H6O,2.0,,,,,,,,,,,random +,protic-418-minT-lowconc,,volume,184.17,Ba+2,0.0150704236932332,V+3,0.0150704236932332,,,,,,,,,,,,,F-,0.0301408473864664,Cl-,0.0150704236932332,C6H2O4-2,0.0150704236932332,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-418-maxT-lowconc,,volume,320.815,Ba+2,0.0150704236932332,V+3,0.0150704236932332,,,,,,,,,,,,,F-,0.0301408473864664,Cl-,0.0150704236932332,C6H2O4-2,0.0150704236932332,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-418-minT-highconc,,volume,184.17,Ba+2,0.0320301424850351,V+3,0.0320301424850351,,,,,,,,,,,,,F-,0.0640602849700702,Cl-,0.0320301424850351,C6H2O4-2,0.0320301424850351,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-418-maxT-highconc,,volume,320.815,Ba+2,0.0320301424850351,V+3,0.0320301424850351,,,,,,,,,,,,,F-,0.0640602849700702,Cl-,0.0320301424850351,C6H2O4-2,0.0320301424850351,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-419-minT-lowconc,,volume,166.95000000000002,K+,0.0565140888496246,,,,,,,,,,,,,,,F-,0.0113028177699249,CHO3-,0.0113028177699249,O4P-3,0.0113028177699249,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-419-maxT-lowconc,,volume,333.45,K+,0.0565140888496246,,,,,,,,,,,,,,,F-,0.0113028177699249,CHO3-,0.0113028177699249,O4P-3,0.0113028177699249,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-419-minT-highconc,,volume,166.95000000000002,K+,0.1201130343188816,,,,,,,,,,,,,,,F-,0.0240226068637763,CHO3-,0.0240226068637763,O4P-3,0.0240226068637763,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-419-maxT-highconc,,volume,333.45,K+,0.1201130343188816,,,,,,,,,,,,,,,F-,0.0240226068637763,CHO3-,0.0240226068637763,O4P-3,0.0240226068637763,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,aq-420-minT-lowconc,,volume,286.65000000000003,Na+,0.0150704236932332,Cr+3,0.0150704236932332,,,,,,,,,,,,,NO3-,0.0602816947729329,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-420-maxT-lowconc,,volume,354.35,Na+,0.0150704236932332,Cr+3,0.0150704236932332,,,,,,,,,,,,,NO3-,0.0602816947729329,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-420-minT-highconc,,volume,286.65000000000003,Na+,0.0320301424850351,Cr+3,0.0320301424850351,,,,,,,,,,,,,NO3-,0.1281205699401404,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-420-maxT-highconc,,volume,354.35,Na+,0.0320301424850351,Cr+3,0.0320301424850351,,,,,,,,,,,,,NO3-,0.1281205699401404,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aprotic-421-minT-lowconc,,volume,297.36,H4N+,0.0452112710796997,,,,,,,,,,,,,,,C4BO8-,0.0226056355398498,CHO3-,0.0226056355398498,,,,,,,,,,,,,C2H4Br2,2.0,,,,,,,,,,,,,,,random +,aprotic-421-maxT-lowconc,,volume,385.7,H4N+,0.0452112710796997,,,,,,,,,,,,,,,C4BO8-,0.0226056355398498,CHO3-,0.0226056355398498,,,,,,,,,,,,,C2H4Br2,2.0,,,,,,,,,,,,,,,random +,aprotic-421-minT-highconc,,volume,297.36,H4N+,0.0960904274551053,,,,,,,,,,,,,,,C4BO8-,0.0480452137275526,CHO3-,0.0480452137275526,,,,,,,,,,,,,C2H4Br2,2.0,,,,,,,,,,,,,,,random +,aprotic-421-maxT-highconc,,volume,385.7,H4N+,0.0960904274551053,,,,,,,,,,,,,,,C4BO8-,0.0480452137275526,CHO3-,0.0480452137275526,,,,,,,,,,,,,C2H4Br2,2.0,,,,,,,,,,,,,,,random +,protic-422-minT-lowconc,,volume,222.6,Pb+2,0.0090422542159399,Pd+2,0.0090422542159399,Ti+,0.0361690168637598,,,,,,,,,,,O4S-2,0.0361690168637598,,,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-422-maxT-lowconc,,volume,420.85,Pb+2,0.0090422542159399,Pd+2,0.0090422542159399,Ti+,0.0361690168637598,,,,,,,,,,,O4S-2,0.0361690168637598,,,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-422-minT-highconc,,volume,222.6,Pb+2,0.019218085491021,Pd+2,0.019218085491021,Ti+,0.0768723419640842,,,,,,,,,,,O4S-2,0.0768723419640842,,,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-422-maxT-highconc,,volume,420.85,Pb+2,0.019218085491021,Pd+2,0.019218085491021,Ti+,0.0768723419640842,,,,,,,,,,,O4S-2,0.0768723419640842,,,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-423-minT-lowconc,,volume,166.95000000000002,Sn+2,0.0301408473864664,,,,,,,,,,,,,,,C2F6NO4S2-,0.0301408473864664,CF3O3S-,0.0150704236932332,ClO4-,0.0150704236932332,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-423-maxT-lowconc,,volume,333.45,Sn+2,0.0301408473864664,,,,,,,,,,,,,,,C2F6NO4S2-,0.0301408473864664,CF3O3S-,0.0150704236932332,ClO4-,0.0150704236932332,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-423-minT-highconc,,volume,166.95000000000002,Sn+2,0.0640602849700702,,,,,,,,,,,,,,,C2F6NO4S2-,0.0640602849700702,CF3O3S-,0.0320301424850351,ClO4-,0.0320301424850351,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-423-maxT-highconc,,volume,333.45,Sn+2,0.0640602849700702,,,,,,,,,,,,,,,C2F6NO4S2-,0.0640602849700702,CF3O3S-,0.0320301424850351,ClO4-,0.0320301424850351,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,aq-424-minT-lowconc,,volume,286.65000000000003,Fe+3,0.0226056355398498,,,,,,,,,,,,,,,C4BO8-,0.0678169066195496,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-424-maxT-lowconc,,volume,354.35,Fe+3,0.0226056355398498,,,,,,,,,,,,,,,C4BO8-,0.0678169066195496,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-424-minT-highconc,,volume,286.65000000000003,Fe+3,0.0480452137275526,,,,,,,,,,,,,,,C4BO8-,0.1441356411826579,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-424-maxT-highconc,,volume,354.35,Fe+3,0.0480452137275526,,,,,,,,,,,,,,,C4BO8-,0.1441356411826579,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-425-minT-lowconc,,volume,274.55400000000003,Zr+4,0.0180845084318799,,,,,,,,,,,,,,,C4H6F3O2-,0.0542535252956397,F-,0.0180845084318799,,,,,,,,,,,,,CH3OH,1.0,H2O,3.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-425-maxT-lowconc,,volume,368.163,Zr+4,0.0180845084318799,,,,,,,,,,,,,,,C4H6F3O2-,0.0542535252956397,F-,0.0180845084318799,,,,,,,,,,,,,CH3OH,1.0,H2O,3.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-425-minT-highconc,,volume,274.55400000000003,Zr+4,0.0384361709820421,,,,,,,,,,,,,,,C4H6F3O2-,0.1153085129461263,F-,0.0384361709820421,,,,,,,,,,,,,CH3OH,1.0,H2O,3.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-425-maxT-highconc,,volume,368.163,Zr+4,0.0384361709820421,,,,,,,,,,,,,,,C4H6F3O2-,0.1153085129461263,F-,0.0384361709820421,,,,,,,,,,,,,CH3OH,1.0,H2O,3.0,C9H19NO,1.0,,,,,,,,,,,random +,protic-426-minT-lowconc,,volume,245.0175,Tl+3,0.0258350120455427,,,,,,,,,,,,,,,O4S-2,0.0129175060227713,Cl-,0.038752518068314,CHO3-,0.0129175060227713,,,,,,,,,,,C6H15NO2,1.0,CH3OH,1.0,H2O,2.0,,,,,,,,,,,random +,protic-426-maxT-lowconc,,volume,362.59125,Tl+3,0.0258350120455427,,,,,,,,,,,,,,,O4S-2,0.0129175060227713,Cl-,0.038752518068314,CHO3-,0.0129175060227713,,,,,,,,,,,C6H15NO2,1.0,CH3OH,1.0,H2O,2.0,,,,,,,,,,,random +,protic-426-minT-highconc,,volume,245.0175,Tl+3,0.0549088156886316,,,,,,,,,,,,,,,O4S-2,0.0274544078443158,Cl-,0.0823632235329474,CHO3-,0.0274544078443158,,,,,,,,,,,C6H15NO2,1.0,CH3OH,1.0,H2O,2.0,,,,,,,,,,,random +,protic-426-maxT-highconc,,volume,362.59125,Tl+3,0.0549088156886316,,,,,,,,,,,,,,,O4S-2,0.0274544078443158,Cl-,0.0823632235329474,CHO3-,0.0274544078443158,,,,,,,,,,,C6H15NO2,1.0,CH3OH,1.0,H2O,2.0,,,,,,,,,,,random +,aprotic-427-minT-lowconc,,volume,315.2625,Ag+,0.0452112710796997,,,,,,,,,,,,,,,F6P-,0.0452112710796997,,,,,,,,,,,,,,,C4H6O2,2.0,C2H4O4S,2.0,,,,,,,,,,,,,random +,aprotic-427-maxT-lowconc,,volume,456.0,Ag+,0.0452112710796997,,,,,,,,,,,,,,,F6P-,0.0452112710796997,,,,,,,,,,,,,,,C4H6O2,2.0,C2H4O4S,2.0,,,,,,,,,,,,,random +,aprotic-427-minT-highconc,,volume,315.2625,Ag+,0.0960904274551053,,,,,,,,,,,,,,,F6P-,0.0960904274551053,,,,,,,,,,,,,,,C4H6O2,2.0,C2H4O4S,2.0,,,,,,,,,,,,,random +,aprotic-427-maxT-highconc,,volume,456.0,Ag+,0.0960904274551053,,,,,,,,,,,,,,,F6P-,0.0960904274551053,,,,,,,,,,,,,,,C4H6O2,2.0,C2H4O4S,2.0,,,,,,,,,,,,,random +,aprotic-428-minT-lowconc,,volume,296.1,Fe+3,0.0226056355398498,,,,,,,,,,,,,,,C2F6NO4S2-,0.0452112710796997,C4BO8-,0.0226056355398498,,,,,,,,,,,,,C4H5F3O2,1.0,C2H4O4S,2.0,C6H15O4P,2.0,,,,,,,,,,,random +,aprotic-428-maxT-lowconc,,volume,435.4800000000001,Fe+3,0.0226056355398498,,,,,,,,,,,,,,,C2F6NO4S2-,0.0452112710796997,C4BO8-,0.0226056355398498,,,,,,,,,,,,,C4H5F3O2,1.0,C2H4O4S,2.0,C6H15O4P,2.0,,,,,,,,,,,random +,aprotic-428-minT-highconc,,volume,296.1,Fe+3,0.0480452137275526,,,,,,,,,,,,,,,C2F6NO4S2-,0.0960904274551053,C4BO8-,0.0480452137275526,,,,,,,,,,,,,C4H5F3O2,1.0,C2H4O4S,2.0,C6H15O4P,2.0,,,,,,,,,,,random +,aprotic-428-maxT-highconc,,volume,435.4800000000001,Fe+3,0.0480452137275526,,,,,,,,,,,,,,,C2F6NO4S2-,0.0960904274551053,C4BO8-,0.0480452137275526,,,,,,,,,,,,,C4H5F3O2,1.0,C2H4O4S,2.0,C6H15O4P,2.0,,,,,,,,,,,random +,aprotic-429-minT-lowconc,,volume,297.36,Zr+4,0.0113028177699249,OV+2,0.0113028177699249,,,,,,,,,,,,,F6P-,0.0565140888496246,C4BO8-,0.0113028177699249,,,,,,,,,,,,,C2H4Br2,1.0,,,,,,,,,,,,,,,random +,aprotic-429-maxT-lowconc,,volume,385.7,Zr+4,0.0113028177699249,OV+2,0.0113028177699249,,,,,,,,,,,,,F6P-,0.0565140888496246,C4BO8-,0.0113028177699249,,,,,,,,,,,,,C2H4Br2,1.0,,,,,,,,,,,,,,,random +,aprotic-429-minT-highconc,,volume,297.36,Zr+4,0.0240226068637763,OV+2,0.0240226068637763,,,,,,,,,,,,,F6P-,0.1201130343188816,C4BO8-,0.0240226068637763,,,,,,,,,,,,,C2H4Br2,1.0,,,,,,,,,,,,,,,random +,aprotic-429-maxT-highconc,,volume,385.7,Zr+4,0.0240226068637763,OV+2,0.0240226068637763,,,,,,,,,,,,,F6P-,0.1201130343188816,C4BO8-,0.0240226068637763,,,,,,,,,,,,,C2H4Br2,1.0,,,,,,,,,,,,,,,random +,IL-430-minT-lowconc,,volume,300.0,Ag+,0.0904225421593995,Be+2,0.0904225421593995,,,,,,,,,,,,,C4H6F3O2-,0.27126762647819846,,,,,,,,,,,,,,,C12H14N2+2,1,Cl-,2,,,,,,,,,,,,,random +,IL-430-maxT-lowconc,,volume,400.0,Ag+,0.0904225421593995,Be+2,0.0904225421593995,,,,,,,,,,,,,C4H6F3O2-,0.27126762647819846,,,,,,,,,,,,,,,C12H14N2+2,1,Cl-,2,,,,,,,,,,,,,random +,IL-430-minT-highconc,,volume,300.0,Ag+,0.1921808549102106,Be+2,0.1921808549102106,,,,,,,,,,,,,C4H6F3O2-,0.5765425647306318,,,,,,,,,,,,,,,C12H14N2+2,1,Cl-,2,,,,,,,,,,,,,random +,IL-430-maxT-highconc,,volume,400.0,Ag+,0.1921808549102106,Be+2,0.1921808549102106,,,,,,,,,,,,,C4H6F3O2-,0.5765425647306318,,,,,,,,,,,,,,,C12H14N2+2,1,Cl-,2,,,,,,,,,,,,,random +,protic-431-minT-lowconc,,volume,301.7,Cu+2,0.0301408473864664,,,,,,,,,,,,,,,AsF6-,0.0602816947729329,,,,,,,,,,,,,,,CH4N2O,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-431-maxT-lowconc,,volume,391.08333333333326,Cu+2,0.0301408473864664,,,,,,,,,,,,,,,AsF6-,0.0602816947729329,,,,,,,,,,,,,,,CH4N2O,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-431-minT-highconc,,volume,301.7,Cu+2,0.0640602849700702,,,,,,,,,,,,,,,AsF6-,0.1281205699401404,,,,,,,,,,,,,,,CH4N2O,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,protic-431-maxT-highconc,,volume,391.08333333333326,Cu+2,0.0640602849700702,,,,,,,,,,,,,,,AsF6-,0.1281205699401404,,,,,,,,,,,,,,,CH4N2O,1.0,C4H11NO,2.0,,,,,,,,,,,,,random +,aprotic-432-minT-lowconc,,volume,170.1,V+2,0.0542535252956397,,,,,,,,,,,,,,,O4P-3,0.0361690168637598,,,,,,,,,,,,,,,C4H7N,2.0,,,,,,,,,,,,,,,random +,aprotic-432-maxT-lowconc,,volume,371.45,V+2,0.0542535252956397,,,,,,,,,,,,,,,O4P-3,0.0361690168637598,,,,,,,,,,,,,,,C4H7N,2.0,,,,,,,,,,,,,,,random +,aprotic-432-minT-highconc,,volume,170.1,V+2,0.1153085129461263,,,,,,,,,,,,,,,O4P-3,0.0768723419640842,,,,,,,,,,,,,,,C4H7N,2.0,,,,,,,,,,,,,,,random +,aprotic-432-maxT-highconc,,volume,371.45,V+2,0.1153085129461263,,,,,,,,,,,,,,,O4P-3,0.0768723419640842,,,,,,,,,,,,,,,C4H7N,2.0,,,,,,,,,,,,,,,random +,protic-433-minT-lowconc,,volume,255.5,Li+,0.0602816947729329,,,,,,,,,,,,,,,O4S-2,0.0150704236932332,C2H4O2-2,0.0150704236932332,,,,,,,,,,,,,H2O,2.0,C3H8O,1.0,,,,,,,,,,,,,random +,protic-433-maxT-lowconc,,volume,348.84,Li+,0.0602816947729329,,,,,,,,,,,,,,,O4S-2,0.0150704236932332,C2H4O2-2,0.0150704236932332,,,,,,,,,,,,,H2O,2.0,C3H8O,1.0,,,,,,,,,,,,,random +,protic-433-minT-highconc,,volume,255.5,Li+,0.1281205699401404,,,,,,,,,,,,,,,O4S-2,0.0320301424850351,C2H4O2-2,0.0320301424850351,,,,,,,,,,,,,H2O,2.0,C3H8O,1.0,,,,,,,,,,,,,random +,protic-433-maxT-highconc,,volume,348.84,Li+,0.1281205699401404,,,,,,,,,,,,,,,O4S-2,0.0320301424850351,C2H4O2-2,0.0320301424850351,,,,,,,,,,,,,H2O,2.0,C3H8O,1.0,,,,,,,,,,,,,random +,protic-434-minT-lowconc,,volume,321.895,V+2,0.0301408473864664,,,,,,,,,,,,,,,F2O2P-,0.0301408473864664,Br-,0.0301408473864664,,,,,,,,,,,,,CH3OH,1.0,CH4N2O,3.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-434-maxT-lowconc,,volume,387.07749999999993,V+2,0.0301408473864664,,,,,,,,,,,,,,,F2O2P-,0.0301408473864664,Br-,0.0301408473864664,,,,,,,,,,,,,CH3OH,1.0,CH4N2O,3.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-434-minT-highconc,,volume,321.895,V+2,0.0640602849700702,,,,,,,,,,,,,,,F2O2P-,0.0640602849700702,Br-,0.0640602849700702,,,,,,,,,,,,,CH3OH,1.0,CH4N2O,3.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-434-maxT-highconc,,volume,387.07749999999993,V+2,0.0640602849700702,,,,,,,,,,,,,,,F2O2P-,0.0640602849700702,Br-,0.0640602849700702,,,,,,,,,,,,,CH3OH,1.0,CH4N2O,3.0,C4H11NO,2.0,,,,,,,,,,,random +,aprotic-435-minT-lowconc,,volume,270.74250000000006,Mg+2,0.038752518068314,,,,,,,,,,,,,,,C2H4O2-2,0.0129175060227713,C6H2O4-2,0.0129175060227713,OH-,0.0258350120455427,,,,,,,,,,,C4H6O3,1.0,C2H6OS,1.0,,,,,,,,,,,,,random +,aprotic-435-maxT-lowconc,,volume,464.075,Mg+2,0.038752518068314,,,,,,,,,,,,,,,C2H4O2-2,0.0129175060227713,C6H2O4-2,0.0129175060227713,OH-,0.0258350120455427,,,,,,,,,,,C4H6O3,1.0,C2H6OS,1.0,,,,,,,,,,,,,random +,aprotic-435-minT-highconc,,volume,270.74250000000006,Mg+2,0.0823632235329474,,,,,,,,,,,,,,,C2H4O2-2,0.0274544078443158,C6H2O4-2,0.0274544078443158,OH-,0.0549088156886316,,,,,,,,,,,C4H6O3,1.0,C2H6OS,1.0,,,,,,,,,,,,,random +,aprotic-435-maxT-highconc,,volume,464.075,Mg+2,0.0823632235329474,,,,,,,,,,,,,,,C2H4O2-2,0.0274544078443158,C6H2O4-2,0.0274544078443158,OH-,0.0549088156886316,,,,,,,,,,,C4H6O3,1.0,C2H6OS,1.0,,,,,,,,,,,,,random +,protic-436-minT-lowconc,,volume,222.6,Sr+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,,,F6P-,0.0602816947729329,,,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-436-maxT-lowconc,,volume,420.85,Sr+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,,,F6P-,0.0602816947729329,,,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-436-minT-highconc,,volume,222.6,Sr+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,,,F6P-,0.1281205699401404,,,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-436-maxT-highconc,,volume,420.85,Sr+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,,,F6P-,0.1281205699401404,,,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,aprotic-437-minT-lowconc,,volume,241.5,Pt+2,0.0090422542159399,Tl+3,0.0090422542159399,Cr+2,0.0090422542159399,,,,,,,,,,,C3H7O-,0.0452112710796997,CH3O-,0.0090422542159399,ClO4-,0.0090422542159399,,,,,,,,,,,C4H6O2,2.0,,,,,,,,,,,,,,,random +,aprotic-437-maxT-lowconc,,volume,453.15,Pt+2,0.0090422542159399,Tl+3,0.0090422542159399,Cr+2,0.0090422542159399,,,,,,,,,,,C3H7O-,0.0452112710796997,CH3O-,0.0090422542159399,ClO4-,0.0090422542159399,,,,,,,,,,,C4H6O2,2.0,,,,,,,,,,,,,,,random +,aprotic-437-minT-highconc,,volume,241.5,Pt+2,0.019218085491021,Tl+3,0.019218085491021,Cr+2,0.019218085491021,,,,,,,,,,,C3H7O-,0.0960904274551053,CH3O-,0.019218085491021,ClO4-,0.019218085491021,,,,,,,,,,,C4H6O2,2.0,,,,,,,,,,,,,,,random +,aprotic-437-maxT-highconc,,volume,453.15,Pt+2,0.019218085491021,Tl+3,0.019218085491021,Cr+2,0.019218085491021,,,,,,,,,,,C3H7O-,0.0960904274551053,CH3O-,0.019218085491021,ClO4-,0.019218085491021,,,,,,,,,,,C4H6O2,2.0,,,,,,,,,,,,,,,random +,protic-438-minT-lowconc,,volume,286.65000000000003,Na+,0.0129175060227713,O2V+,0.0129175060227713,Pd+2,0.0129175060227713,,,,,,,,,,,CH3O-,0.0258350120455427,AsF6-,0.0129175060227713,C9H18NO-,0.0129175060227713,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-438-maxT-lowconc,,volume,354.35,Na+,0.0129175060227713,O2V+,0.0129175060227713,Pd+2,0.0129175060227713,,,,,,,,,,,CH3O-,0.0258350120455427,AsF6-,0.0129175060227713,C9H18NO-,0.0129175060227713,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-438-minT-highconc,,volume,286.65000000000003,Na+,0.0274544078443158,O2V+,0.0274544078443158,Pd+2,0.0274544078443158,,,,,,,,,,,CH3O-,0.0549088156886316,AsF6-,0.0274544078443158,C9H18NO-,0.0274544078443158,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-438-maxT-highconc,,volume,354.35,Na+,0.0274544078443158,O2V+,0.0274544078443158,Pd+2,0.0274544078443158,,,,,,,,,,,CH3O-,0.0549088156886316,AsF6-,0.0274544078443158,C9H18NO-,0.0274544078443158,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-439-minT-lowconc,,volume,239.4,Ti+,0.0226056355398498,H3O+,0.0226056355398498,,,,,,,,,,,,,C4H6F3O2-,0.0452112710796997,,,,,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-439-maxT-lowconc,,volume,371.45,Ti+,0.0226056355398498,H3O+,0.0226056355398498,,,,,,,,,,,,,C4H6F3O2-,0.0452112710796997,,,,,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-439-minT-highconc,,volume,239.4,Ti+,0.0480452137275526,H3O+,0.0480452137275526,,,,,,,,,,,,,C4H6F3O2-,0.0960904274551053,,,,,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-439-maxT-highconc,,volume,371.45,Ti+,0.0480452137275526,H3O+,0.0480452137275526,,,,,,,,,,,,,C4H6F3O2-,0.0960904274551053,,,,,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,aq-440-minT-lowconc,,volume,286.65000000000003,Ba+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,,,BF4-,0.0452112710796997,AsF6-,0.0150704236932332,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-440-maxT-lowconc,,volume,354.35,Ba+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,,,BF4-,0.0452112710796997,AsF6-,0.0150704236932332,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-440-minT-highconc,,volume,286.65000000000003,Ba+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,,,BF4-,0.0960904274551053,AsF6-,0.0320301424850351,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-440-maxT-highconc,,volume,354.35,Ba+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,,,BF4-,0.0960904274551053,AsF6-,0.0320301424850351,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aprotic-441-minT-lowconc,,volume,223.685,Ni+2,0.0301408473864664,,,,,,,,,,,,,,,C4H6F3O2-,0.0301408473864664,OH-,0.0150704236932332,C2H5O-,0.0150704236932332,,,,,,,,,,,C5H5N,2.0,CH2Cl2,1.0,,,,,,,,,,,,,random +,aprotic-441-maxT-lowconc,,volume,344.8499999999999,Ni+2,0.0301408473864664,,,,,,,,,,,,,,,C4H6F3O2-,0.0301408473864664,OH-,0.0150704236932332,C2H5O-,0.0150704236932332,,,,,,,,,,,C5H5N,2.0,CH2Cl2,1.0,,,,,,,,,,,,,random +,aprotic-441-minT-highconc,,volume,223.685,Ni+2,0.0640602849700702,,,,,,,,,,,,,,,C4H6F3O2-,0.0640602849700702,OH-,0.0320301424850351,C2H5O-,0.0320301424850351,,,,,,,,,,,C5H5N,2.0,CH2Cl2,1.0,,,,,,,,,,,,,random +,aprotic-441-maxT-highconc,,volume,344.8499999999999,Ni+2,0.0640602849700702,,,,,,,,,,,,,,,C4H6F3O2-,0.0640602849700702,OH-,0.0320301424850351,C2H5O-,0.0320301424850351,,,,,,,,,,,C5H5N,2.0,CH2Cl2,1.0,,,,,,,,,,,,,random +,aq-442-minT-lowconc,,volume,286.65000000000003,O2V+,0.0542535252956397,,,,,,,,,,,,,,,Cl-,0.0180845084318799,O4S-2,0.0180845084318799,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-442-maxT-lowconc,,volume,354.35,O2V+,0.0542535252956397,,,,,,,,,,,,,,,Cl-,0.0180845084318799,O4S-2,0.0180845084318799,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-442-minT-highconc,,volume,286.65000000000003,O2V+,0.1153085129461263,,,,,,,,,,,,,,,Cl-,0.0384361709820421,O4S-2,0.0384361709820421,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-442-maxT-highconc,,volume,354.35,O2V+,0.1153085129461263,,,,,,,,,,,,,,,Cl-,0.0384361709820421,O4S-2,0.0384361709820421,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,IL-443-minT-lowconc,,volume,300.0,Cu+,0.0113028177699249,Y+3,0.0113028177699249,Ag+,0.0113028177699249,,,,,,,,,,,I-,0.0565140888496246,,,,,,,,,,,,,,,C9H20N+pyro,1.0,C6H11N2+,1.0,Cl-,1.0,F2NO4S2-,1.0,,,,,,,,,random +,IL-443-maxT-lowconc,,volume,400.0,Cu+,0.0113028177699249,Y+3,0.0113028177699249,Ag+,0.0113028177699249,,,,,,,,,,,I-,0.0565140888496246,,,,,,,,,,,,,,,C9H20N+pyro,1.0,C6H11N2+,1.0,Cl-,1.0,F2NO4S2-,1.0,,,,,,,,,random +,IL-443-minT-highconc,,volume,300.0,Cu+,0.0240226068637763,Y+3,0.0240226068637763,Ag+,0.0240226068637763,,,,,,,,,,,I-,0.1201130343188816,,,,,,,,,,,,,,,C9H20N+pyro,1.0,C6H11N2+,1.0,Cl-,1.0,F2NO4S2-,1.0,,,,,,,,,random +,IL-443-maxT-highconc,,volume,400.0,Cu+,0.0240226068637763,Y+3,0.0240226068637763,Ag+,0.0240226068637763,,,,,,,,,,,I-,0.1201130343188816,,,,,,,,,,,,,,,C9H20N+pyro,1.0,C6H11N2+,1.0,Cl-,1.0,F2NO4S2-,1.0,,,,,,,,,random +,aq-444-minT-lowconc,,volume,286.65000000000003,Rb+,0.0452112710796997,,,,,,,,,,,,,,,C2H3O2-,0.0226056355398498,C9H18NO-,0.0226056355398498,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-444-maxT-lowconc,,volume,354.35,Rb+,0.0452112710796997,,,,,,,,,,,,,,,C2H3O2-,0.0226056355398498,C9H18NO-,0.0226056355398498,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-444-minT-highconc,,volume,286.65000000000003,Rb+,0.0960904274551053,,,,,,,,,,,,,,,C2H3O2-,0.0480452137275526,C9H18NO-,0.0480452137275526,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-444-maxT-highconc,,volume,354.35,Rb+,0.0960904274551053,,,,,,,,,,,,,,,C2H3O2-,0.0480452137275526,C9H18NO-,0.0480452137275526,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aprotic-445-minT-lowconc,,volume,303.1875,Li+,0.0226056355398498,Ag+,0.0226056355398498,,,,,,,,,,,,,F2O2P-,0.0226056355398498,I-,0.0226056355398498,,,,,,,,,,,,,CH3NO2,1.0,C4H8O2S,2.0,C3H3FO3,1.0,,,,,,,,,,,random +,aprotic-445-maxT-lowconc,,volume,466.26,Li+,0.0226056355398498,Ag+,0.0226056355398498,,,,,,,,,,,,,F2O2P-,0.0226056355398498,I-,0.0226056355398498,,,,,,,,,,,,,CH3NO2,1.0,C4H8O2S,2.0,C3H3FO3,1.0,,,,,,,,,,,random +,aprotic-445-minT-highconc,,volume,303.1875,Li+,0.0480452137275526,Ag+,0.0480452137275526,,,,,,,,,,,,,F2O2P-,0.0480452137275526,I-,0.0480452137275526,,,,,,,,,,,,,CH3NO2,1.0,C4H8O2S,2.0,C3H3FO3,1.0,,,,,,,,,,,random +,aprotic-445-maxT-highconc,,volume,466.26,Li+,0.0480452137275526,Ag+,0.0480452137275526,,,,,,,,,,,,,F2O2P-,0.0480452137275526,I-,0.0480452137275526,,,,,,,,,,,,,CH3NO2,1.0,C4H8O2S,2.0,C3H3FO3,1.0,,,,,,,,,,,random +,protic-446-minT-lowconc,,volume,260.40000000000003,Cd+2,0.0322937650569283,,,,,,,,,,,,,,,I-,0.0322937650569283,C2H4O2-2,0.0064587530113856,C4BO8-,0.019376259034157,,,,,,,,,,,C4H11NO,3.0,H2O,3.0,,,,,,,,,,,,,random +,protic-446-maxT-lowconc,,volume,354.825,Cd+2,0.0322937650569283,,,,,,,,,,,,,,,I-,0.0322937650569283,C2H4O2-2,0.0064587530113856,C4BO8-,0.019376259034157,,,,,,,,,,,C4H11NO,3.0,H2O,3.0,,,,,,,,,,,,,random +,protic-446-minT-highconc,,volume,260.40000000000003,Cd+2,0.0686360196107895,,,,,,,,,,,,,,,I-,0.0686360196107895,C2H4O2-2,0.0137272039221579,C4BO8-,0.0411816117664737,,,,,,,,,,,C4H11NO,3.0,H2O,3.0,,,,,,,,,,,,,random +,protic-446-maxT-highconc,,volume,354.825,Cd+2,0.0686360196107895,,,,,,,,,,,,,,,I-,0.0686360196107895,C2H4O2-2,0.0137272039221579,C4BO8-,0.0411816117664737,,,,,,,,,,,C4H11NO,3.0,H2O,3.0,,,,,,,,,,,,,random +,protic-447-minT-lowconc,,volume,238.875,Tl+3,0.0129175060227713,Cd+2,0.0129175060227713,,,,,,,,,,,,,Br-,0.038752518068314,C2H5O-,0.0129175060227713,F6P-,0.0129175060227713,,,,,,,,,,,C2H6O,2.0,C4H11NO,1.0,H2O,3.0,,,,,,,,,,,random +,protic-447-maxT-lowconc,,volume,350.2333333333333,Tl+3,0.0129175060227713,Cd+2,0.0129175060227713,,,,,,,,,,,,,Br-,0.038752518068314,C2H5O-,0.0129175060227713,F6P-,0.0129175060227713,,,,,,,,,,,C2H6O,2.0,C4H11NO,1.0,H2O,3.0,,,,,,,,,,,random +,protic-447-minT-highconc,,volume,238.875,Tl+3,0.0274544078443158,Cd+2,0.0274544078443158,,,,,,,,,,,,,Br-,0.0823632235329474,C2H5O-,0.0274544078443158,F6P-,0.0274544078443158,,,,,,,,,,,C2H6O,2.0,C4H11NO,1.0,H2O,3.0,,,,,,,,,,,random +,protic-447-maxT-highconc,,volume,350.2333333333333,Tl+3,0.0274544078443158,Cd+2,0.0274544078443158,,,,,,,,,,,,,Br-,0.0823632235329474,C2H5O-,0.0274544078443158,F6P-,0.0274544078443158,,,,,,,,,,,C2H6O,2.0,C4H11NO,1.0,H2O,3.0,,,,,,,,,,,random +,protic-448-minT-lowconc,,volume,166.95000000000002,Sn+2,0.0090422542159399,Al+3,0.0090422542159399,Pb+2,0.0090422542159399,,,,,,,,,,,F-,0.0632957795115796,,,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-448-maxT-lowconc,,volume,333.45,Sn+2,0.0090422542159399,Al+3,0.0090422542159399,Pb+2,0.0090422542159399,,,,,,,,,,,F-,0.0632957795115796,,,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-448-minT-highconc,,volume,166.95000000000002,Sn+2,0.019218085491021,Al+3,0.019218085491021,Pb+2,0.019218085491021,,,,,,,,,,,F-,0.1345265984371474,,,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-448-maxT-highconc,,volume,333.45,Sn+2,0.019218085491021,Al+3,0.019218085491021,Pb+2,0.019218085491021,,,,,,,,,,,F-,0.1345265984371474,,,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random 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+,protic-449-maxT-highconc,,volume,393.6257142857143,H4N+,0.0240226068637763,O2V+,0.0240226068637763,Al+3,0.0240226068637763,,,,,,,,,,,AsF6-,0.0720678205913289,F2NO4S2-,0.0240226068637763,ClO4-,0.0240226068637763,,,,,,,,,,,C9H19NO,3.0,CH3OH,2.0,C4H11NO,2.0,,,,,,,,,,,random +,aprotic-450-minT-lowconc,,volume,237.01125,Hf+4,0.0082202311053999,Pd+2,0.0082202311053999,V+2,0.0082202311053999,,,,,,,,,,,F6P-,0.0411011555269997,F-,0.0246606933161998,,,,,,,,,,,,,C3H6O3,1.0,CH2Cl2,1.0,,,,,,,,,,,,,random +,aprotic-450-maxT-lowconc,,volume,320.91,Hf+4,0.0082202311053999,Pd+2,0.0082202311053999,V+2,0.0082202311053999,,,,,,,,,,,F6P-,0.0411011555269997,F-,0.0246606933161998,,,,,,,,,,,,,C3H6O3,1.0,CH2Cl2,1.0,,,,,,,,,,,,,random +,aprotic-450-minT-highconc,,volume,237.01125,Hf+4,0.0174709868100191,Pd+2,0.0174709868100191,V+2,0.0174709868100191,,,,,,,,,,,F6P-,0.0873549340500957,F-,0.0524129604300574,,,,,,,,,,,,,C3H6O3,1.0,CH2Cl2,1.0,,,,,,,,,,,,,random +,aprotic-450-maxT-highconc,,volume,320.91,Hf+4,0.0174709868100191,Pd+2,0.0174709868100191,V+2,0.0174709868100191,,,,,,,,,,,F6P-,0.0873549340500957,F-,0.0524129604300574,,,,,,,,,,,,,C3H6O3,1.0,CH2Cl2,1.0,,,,,,,,,,,,,random +,protic-451-minT-lowconc,,volume,350.49,Ag+,0.0452112710796997,,,,,,,,,,,,,,,CH3O-,0.0226056355398498,Br-,0.0226056355398498,,,,,,,,,,,,,C4H11NO,1.0,CH4N2O,1.0,,,,,,,,,,,,,random +,protic-451-maxT-lowconc,,volume,403.56,Ag+,0.0452112710796997,,,,,,,,,,,,,,,CH3O-,0.0226056355398498,Br-,0.0226056355398498,,,,,,,,,,,,,C4H11NO,1.0,CH4N2O,1.0,,,,,,,,,,,,,random +,protic-451-minT-highconc,,volume,350.49,Ag+,0.0960904274551053,,,,,,,,,,,,,,,CH3O-,0.0480452137275526,Br-,0.0480452137275526,,,,,,,,,,,,,C4H11NO,1.0,CH4N2O,1.0,,,,,,,,,,,,,random +,protic-451-maxT-highconc,,volume,403.56,Ag+,0.0960904274551053,,,,,,,,,,,,,,,CH3O-,0.0480452137275526,Br-,0.0480452137275526,,,,,,,,,,,,,C4H11NO,1.0,CH4N2O,1.0,,,,,,,,,,,,,random 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+,aprotic-454-minT-highconc,,volume,295.365,Zr+4,0.0240226068637763,Fe+3,0.0240226068637763,,,,,,,,,,,,,OH-,0.0960904274551053,C3H7O-,0.0240226068637763,C2H4O2-2,0.0240226068637763,,,,,,,,,,,CHBr3,1.0,,,,,,,,,,,,,,,random +,aprotic-454-maxT-highconc,,volume,401.375,Zr+4,0.0240226068637763,Fe+3,0.0240226068637763,,,,,,,,,,,,,OH-,0.0960904274551053,C3H7O-,0.0240226068637763,C2H4O2-2,0.0240226068637763,,,,,,,,,,,CHBr3,1.0,,,,,,,,,,,,,,,random +,aprotic-455-minT-lowconc,,volume,276.15000000000003,OV+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,,,CHO3-,0.0452112710796997,AsF6-,0.0150704236932332,,,,,,,,,,,,,C3H8O3S,1.0,,,,,,,,,,,,,,,random +,aprotic-455-maxT-lowconc,,volume,405.65,OV+2,0.0150704236932332,Mn+2,0.0150704236932332,,,,,,,,,,,,,CHO3-,0.0452112710796997,AsF6-,0.0150704236932332,,,,,,,,,,,,,C3H8O3S,1.0,,,,,,,,,,,,,,,random +,aprotic-455-minT-highconc,,volume,276.15000000000003,OV+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,,,CHO3-,0.0960904274551053,AsF6-,0.0320301424850351,,,,,,,,,,,,,C3H8O3S,1.0,,,,,,,,,,,,,,,random +,aprotic-455-maxT-highconc,,volume,405.65,OV+2,0.0320301424850351,Mn+2,0.0320301424850351,,,,,,,,,,,,,CHO3-,0.0960904274551053,AsF6-,0.0320301424850351,,,,,,,,,,,,,C3H8O3S,1.0,,,,,,,,,,,,,,,random +,protic-456-minT-lowconc,,volume,266.385,V+2,0.0113028177699249,Zr+4,0.0113028177699249,,,,,,,,,,,,,CH3O-,0.0452112710796997,C4H6F3O2-,0.0113028177699249,AsF6-,0.0113028177699249,,,,,,,,,,,C4H11NO,2.0,C2H6O2,2.0,H2O,2.0,,,,,,,,,,,random +,protic-456-maxT-lowconc,,volume,390.8616666666666,V+2,0.0113028177699249,Zr+4,0.0113028177699249,,,,,,,,,,,,,CH3O-,0.0452112710796997,C4H6F3O2-,0.0113028177699249,AsF6-,0.0113028177699249,,,,,,,,,,,C4H11NO,2.0,C2H6O2,2.0,H2O,2.0,,,,,,,,,,,random +,protic-456-minT-highconc,,volume,266.385,V+2,0.0240226068637763,Zr+4,0.0240226068637763,,,,,,,,,,,,,CH3O-,0.0960904274551053,C4H6F3O2-,0.0240226068637763,AsF6-,0.0240226068637763,,,,,,,,,,,C4H11NO,2.0,C2H6O2,2.0,H2O,2.0,,,,,,,,,,,random +,protic-456-maxT-highconc,,volume,390.8616666666666,V+2,0.0240226068637763,Zr+4,0.0240226068637763,,,,,,,,,,,,,CH3O-,0.0960904274551053,C4H6F3O2-,0.0240226068637763,AsF6-,0.0240226068637763,,,,,,,,,,,C4H11NO,2.0,C2H6O2,2.0,H2O,2.0,,,,,,,,,,,random +,aprotic-457-minT-lowconc,,volume,214.32,Cu+,0.0113028177699249,Pd+2,0.0113028177699249,Ni+2,0.0113028177699249,,,,,,,,,,,C2F6NO4S2-,0.0452112710796997,Cl-,0.0113028177699249,,,,,,,,,,,,,C4H8O,2.0,C3H7NO-methyl,3.0,C5H5N,2.0,,,,,,,,,,,random +,aprotic-457-maxT-lowconc,,volume,370.82571428571424,Cu+,0.0113028177699249,Pd+2,0.0113028177699249,Ni+2,0.0113028177699249,,,,,,,,,,,C2F6NO4S2-,0.0452112710796997,Cl-,0.0113028177699249,,,,,,,,,,,,,C4H8O,2.0,C3H7NO-methyl,3.0,C5H5N,2.0,,,,,,,,,,,random +,aprotic-457-minT-highconc,,volume,214.32,Cu+,0.0240226068637763,Pd+2,0.0240226068637763,Ni+2,0.0240226068637763,,,,,,,,,,,C2F6NO4S2-,0.0960904274551053,Cl-,0.0240226068637763,,,,,,,,,,,,,C4H8O,2.0,C3H7NO-methyl,3.0,C5H5N,2.0,,,,,,,,,,,random +,aprotic-457-maxT-highconc,,volume,370.82571428571424,Cu+,0.0240226068637763,Pd+2,0.0240226068637763,Ni+2,0.0240226068637763,,,,,,,,,,,C2F6NO4S2-,0.0960904274551053,Cl-,0.0240226068637763,,,,,,,,,,,,,C4H8O,2.0,C3H7NO-methyl,3.0,C5H5N,2.0,,,,,,,,,,,random +,aq-458-minT-lowconc,,volume,286.65000000000003,Sr+2,0.0301408473864664,,,,,,,,,,,,,,,F2O2P-,0.0602816947729329,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-458-maxT-lowconc,,volume,354.35,Sr+2,0.0301408473864664,,,,,,,,,,,,,,,F2O2P-,0.0602816947729329,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-458-minT-highconc,,volume,286.65000000000003,Sr+2,0.0640602849700702,,,,,,,,,,,,,,,F2O2P-,0.1281205699401404,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-458-maxT-highconc,,volume,354.35,Sr+2,0.0640602849700702,,,,,,,,,,,,,,,F2O2P-,0.1281205699401404,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aprotic-459-minT-lowconc,,volume,257.25,Hf+4,0.0180845084318799,,,,,,,,,,,,,,,Br-,0.0723380337275196,,,,,,,,,,,,,,,C3H8O3S,2.0,C6H14O3,1.0,,,,,,,,,,,,,random +,aprotic-459-maxT-lowconc,,volume,408.1833333333333,Hf+4,0.0180845084318799,,,,,,,,,,,,,,,Br-,0.0723380337275196,,,,,,,,,,,,,,,C3H8O3S,2.0,C6H14O3,1.0,,,,,,,,,,,,,random +,aprotic-459-minT-highconc,,volume,257.25,Hf+4,0.0384361709820421,,,,,,,,,,,,,,,Br-,0.1537446839281685,,,,,,,,,,,,,,,C3H8O3S,2.0,C6H14O3,1.0,,,,,,,,,,,,,random +,aprotic-459-maxT-highconc,,volume,408.1833333333333,Hf+4,0.0384361709820421,,,,,,,,,,,,,,,Br-,0.1537446839281685,,,,,,,,,,,,,,,C3H8O3S,2.0,C6H14O3,1.0,,,,,,,,,,,,,random +,MS-460-minT,,number,1000.0,Na+,1.0,Mn+2,1.0,,,,,,,,,,,,,O4S-2,1.0,Cl-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-460-maxT,,number,1300.0,Na+,1.0,Mn+2,1.0,,,,,,,,,,,,,O4S-2,1.0,Cl-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-461-minT-lowconc,,volume,336.0,Tl+3,0.0226056355398498,,,,,,,,,,,,,,,F-,0.0226056355398498,CH3O-,0.0226056355398498,ClO4-,0.0226056355398498,,,,,,,,,,,C2H6O,1.0,CH4N2O,3.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-461-maxT-lowconc,,volume,395.96,Tl+3,0.0226056355398498,,,,,,,,,,,,,,,F-,0.0226056355398498,CH3O-,0.0226056355398498,ClO4-,0.0226056355398498,,,,,,,,,,,C2H6O,1.0,CH4N2O,3.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-461-minT-highconc,,volume,336.0,Tl+3,0.0480452137275526,,,,,,,,,,,,,,,F-,0.0480452137275526,CH3O-,0.0480452137275526,ClO4-,0.0480452137275526,,,,,,,,,,,C2H6O,1.0,CH4N2O,3.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-461-maxT-highconc,,volume,395.96,Tl+3,0.0480452137275526,,,,,,,,,,,,,,,F-,0.0480452137275526,CH3O-,0.0480452137275526,ClO4-,0.0480452137275526,,,,,,,,,,,C2H6O,1.0,CH4N2O,3.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-462-minT-lowconc,,volume,260.61,In+3,0.0129175060227713,Na+,0.038752518068314,,,,,,,,,,,,,C2H5O-,0.0129175060227713,O4P-3,0.0129175060227713,O4S-2,0.0129175060227713,,,,,,,,,,,C4H11NO,2.0,C9H19NO,2.0,C2H6O,1.0,,,,,,,,,,,random +,protic-462-maxT-lowconc,,volume,398.05,In+3,0.0129175060227713,Na+,0.038752518068314,,,,,,,,,,,,,C2H5O-,0.0129175060227713,O4P-3,0.0129175060227713,O4S-2,0.0129175060227713,,,,,,,,,,,C4H11NO,2.0,C9H19NO,2.0,C2H6O,1.0,,,,,,,,,,,random +,protic-462-minT-highconc,,volume,260.61,In+3,0.0274544078443158,Na+,0.0823632235329474,,,,,,,,,,,,,C2H5O-,0.0274544078443158,O4P-3,0.0274544078443158,O4S-2,0.0274544078443158,,,,,,,,,,,C4H11NO,2.0,C9H19NO,2.0,C2H6O,1.0,,,,,,,,,,,random +,protic-462-maxT-highconc,,volume,398.05,In+3,0.0274544078443158,Na+,0.0823632235329474,,,,,,,,,,,,,C2H5O-,0.0274544078443158,O4P-3,0.0274544078443158,O4S-2,0.0274544078443158,,,,,,,,,,,C4H11NO,2.0,C9H19NO,2.0,C2H6O,1.0,,,,,,,,,,,random +,protic-463-minT-lowconc,,volume,300.18,In+3,0.0113028177699249,Tl+3,0.0113028177699249,,,,,,,,,,,,,C2H5O-,0.0452112710796997,F2O2P-,0.0113028177699249,OH-,0.0113028177699249,,,,,,,,,,,C4H11NO,3.0,C2H6O2,2.0,CH4N2O,2.0,,,,,,,,,,,random +,protic-463-maxT-lowconc,,volume,402.88142857142856,In+3,0.0113028177699249,Tl+3,0.0113028177699249,,,,,,,,,,,,,C2H5O-,0.0452112710796997,F2O2P-,0.0113028177699249,OH-,0.0113028177699249,,,,,,,,,,,C4H11NO,3.0,C2H6O2,2.0,CH4N2O,2.0,,,,,,,,,,,random +,protic-463-minT-highconc,,volume,300.18,In+3,0.0240226068637763,Tl+3,0.0240226068637763,,,,,,,,,,,,,C2H5O-,0.0960904274551053,F2O2P-,0.0240226068637763,OH-,0.0240226068637763,,,,,,,,,,,C4H11NO,3.0,C2H6O2,2.0,CH4N2O,2.0,,,,,,,,,,,random +,protic-463-maxT-highconc,,volume,402.88142857142856,In+3,0.0240226068637763,Tl+3,0.0240226068637763,,,,,,,,,,,,,C2H5O-,0.0960904274551053,F2O2P-,0.0240226068637763,OH-,0.0240226068637763,,,,,,,,,,,C4H11NO,3.0,C2H6O2,2.0,CH4N2O,2.0,,,,,,,,,,,random +,protic-464-minT-lowconc,,volume,254.625,Cd+2,0.0301408473864664,,,,,,,,,,,,,,,CH3O-,0.0602816947729329,,,,,,,,,,,,,,,C6H15NO2,3.0,H2O,3.0,,,,,,,,,,,,,random +,protic-464-maxT-lowconc,,volume,387.6,Cd+2,0.0301408473864664,,,,,,,,,,,,,,,CH3O-,0.0602816947729329,,,,,,,,,,,,,,,C6H15NO2,3.0,H2O,3.0,,,,,,,,,,,,,random +,protic-464-minT-highconc,,volume,254.625,Cd+2,0.0640602849700702,,,,,,,,,,,,,,,CH3O-,0.1281205699401404,,,,,,,,,,,,,,,C6H15NO2,3.0,H2O,3.0,,,,,,,,,,,,,random +,protic-464-maxT-highconc,,volume,387.6,Cd+2,0.0640602849700702,,,,,,,,,,,,,,,CH3O-,0.1281205699401404,,,,,,,,,,,,,,,C6H15NO2,3.0,H2O,3.0,,,,,,,,,,,,,random +,aprotic-465-minT-lowconc,,volume,235.83000000000004,Sn+2,0.0301408473864664,,,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,C6H14O3,2.0,C4H5F3O2,3.0,,,,,,,,,,,,,random +,aprotic-465-maxT-lowconc,,volume,364.8,Sn+2,0.0301408473864664,,,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,C6H14O3,2.0,C4H5F3O2,3.0,,,,,,,,,,,,,random +,aprotic-465-minT-highconc,,volume,235.83000000000004,Sn+2,0.0640602849700702,,,,,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,C6H14O3,2.0,C4H5F3O2,3.0,,,,,,,,,,,,,random +,aprotic-465-maxT-highconc,,volume,364.8,Sn+2,0.0640602849700702,,,,,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,C6H14O3,2.0,C4H5F3O2,3.0,,,,,,,,,,,,,random +,protic-466-minT-lowconc,,volume,294.7875,V+3,0.0226056355398498,,,,,,,,,,,,,,,C2H5O-,0.0678169066195496,,,,,,,,,,,,,,,C3H8O,1.0,C9H19NO,3.0,,,,,,,,,,,,,random +,protic-466-maxT-lowconc,,volume,427.1675,V+3,0.0226056355398498,,,,,,,,,,,,,,,C2H5O-,0.0678169066195496,,,,,,,,,,,,,,,C3H8O,1.0,C9H19NO,3.0,,,,,,,,,,,,,random +,protic-466-minT-highconc,,volume,294.7875,V+3,0.0480452137275526,,,,,,,,,,,,,,,C2H5O-,0.1441356411826579,,,,,,,,,,,,,,,C3H8O,1.0,C9H19NO,3.0,,,,,,,,,,,,,random +,protic-466-maxT-highconc,,volume,427.1675,V+3,0.0480452137275526,,,,,,,,,,,,,,,C2H5O-,0.1441356411826579,,,,,,,,,,,,,,,C3H8O,1.0,C9H19NO,3.0,,,,,,,,,,,,,random +,protic-467-minT-lowconc,,volume,273.42,Zn+2,0.0452112710796997,,,,,,,,,,,,,,,CO3-2,0.0452112710796997,,,,,,,,,,,,,,,CH4N2O,1.0,C6H15NO2,1.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-467-maxT-lowconc,,volume,393.11,Zn+2,0.0452112710796997,,,,,,,,,,,,,,,CO3-2,0.0452112710796997,,,,,,,,,,,,,,,CH4N2O,1.0,C6H15NO2,1.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-467-minT-highconc,,volume,273.42,Zn+2,0.0960904274551053,,,,,,,,,,,,,,,CO3-2,0.0960904274551053,,,,,,,,,,,,,,,CH4N2O,1.0,C6H15NO2,1.0,C4H11NO,3.0,,,,,,,,,,,random +,protic-467-maxT-highconc,,volume,393.11,Zn+2,0.0960904274551053,,,,,,,,,,,,,,,CO3-2,0.0960904274551053,,,,,,,,,,,,,,,CH4N2O,1.0,C6H15NO2,1.0,C4H11NO,3.0,,,,,,,,,,,random +,aprotic-468-minT-lowconc,,volume,256.2,Hf+4,0.0075352118466166,Fe+3,0.0075352118466166,Cr+2,0.0075352118466166,,,,,,,,,,,CF3O3S-,0.0376760592330831,F2NO4S2-,0.0301408473864664,,,,,,,,,,,,,CH3NO2,2.0,,,,,,,,,,,,,,,random +,aprotic-468-maxT-lowconc,,volume,355.48999999999995,Hf+4,0.0075352118466166,Fe+3,0.0075352118466166,Cr+2,0.0075352118466166,,,,,,,,,,,CF3O3S-,0.0376760592330831,F2NO4S2-,0.0301408473864664,,,,,,,,,,,,,CH3NO2,2.0,,,,,,,,,,,,,,,random +,aprotic-468-minT-highconc,,volume,256.2,Hf+4,0.0160150712425175,Fe+3,0.0160150712425175,Cr+2,0.0160150712425175,,,,,,,,,,,CF3O3S-,0.0800753562125877,F2NO4S2-,0.0640602849700702,,,,,,,,,,,,,CH3NO2,2.0,,,,,,,,,,,,,,,random +,aprotic-468-maxT-highconc,,volume,355.48999999999995,Hf+4,0.0160150712425175,Fe+3,0.0160150712425175,Cr+2,0.0160150712425175,,,,,,,,,,,CF3O3S-,0.0800753562125877,F2NO4S2-,0.0640602849700702,,,,,,,,,,,,,CH3NO2,2.0,,,,,,,,,,,,,,,random +,protic-469-minT-lowconc,,volume,180.07500000000002,H3O+,0.0452112710796997,,,,,,,,,,,,,,,AsF6-,0.0452112710796997,,,,,,,,,,,,,,,C2H6O,3.0,C3H8O,3.0,,,,,,,,,,,,,random +,protic-469-maxT-lowconc,,volume,335.635,H3O+,0.0452112710796997,,,,,,,,,,,,,,,AsF6-,0.0452112710796997,,,,,,,,,,,,,,,C2H6O,3.0,C3H8O,3.0,,,,,,,,,,,,,random +,protic-469-minT-highconc,,volume,180.07500000000002,H3O+,0.0960904274551053,,,,,,,,,,,,,,,AsF6-,0.0960904274551053,,,,,,,,,,,,,,,C2H6O,3.0,C3H8O,3.0,,,,,,,,,,,,,random +,protic-469-maxT-highconc,,volume,335.635,H3O+,0.0960904274551053,,,,,,,,,,,,,,,AsF6-,0.0960904274551053,,,,,,,,,,,,,,,C2H6O,3.0,C3H8O,3.0,,,,,,,,,,,,,random +,aprotic-470-minT-lowconc,,volume,293.3175,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0301408473864664,BF4-,0.0301408473864664,,,,,,,,,,,,,CHBr3,1.0,C6H5NO2,3.0,,,,,,,,,,,,,random +,aprotic-470-maxT-lowconc,,volume,445.1225,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0301408473864664,BF4-,0.0301408473864664,,,,,,,,,,,,,CHBr3,1.0,C6H5NO2,3.0,,,,,,,,,,,,,random +,aprotic-470-minT-highconc,,volume,293.3175,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.0640602849700702,BF4-,0.0640602849700702,,,,,,,,,,,,,CHBr3,1.0,C6H5NO2,3.0,,,,,,,,,,,,,random +,aprotic-470-maxT-highconc,,volume,445.1225,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.0640602849700702,BF4-,0.0640602849700702,,,,,,,,,,,,,CHBr3,1.0,C6H5NO2,3.0,,,,,,,,,,,,,random +,aprotic-471-minT-lowconc,,volume,234.486,Cd+2,0.0301408473864664,,,,,,,,,,,,,,,C4H6F3O2-,0.0602816947729329,,,,,,,,,,,,,,,C6H14O3,1.0,C4H5F3O2,1.0,C4H6O3,3.0,,,,,,,,,,,random +,aprotic-471-maxT-lowconc,,volume,442.7,Cd+2,0.0301408473864664,,,,,,,,,,,,,,,C4H6F3O2-,0.0602816947729329,,,,,,,,,,,,,,,C6H14O3,1.0,C4H5F3O2,1.0,C4H6O3,3.0,,,,,,,,,,,random +,aprotic-471-minT-highconc,,volume,234.486,Cd+2,0.0640602849700702,,,,,,,,,,,,,,,C4H6F3O2-,0.1281205699401404,,,,,,,,,,,,,,,C6H14O3,1.0,C4H5F3O2,1.0,C4H6O3,3.0,,,,,,,,,,,random +,aprotic-471-maxT-highconc,,volume,442.7,Cd+2,0.0640602849700702,,,,,,,,,,,,,,,C4H6F3O2-,0.1281205699401404,,,,,,,,,,,,,,,C6H14O3,1.0,C4H5F3O2,1.0,C4H6O3,3.0,,,,,,,,,,,random +,aprotic-472-minT-lowconc,,volume,204.33,Pb+2,0.0100469491288221,Rb+,0.0100469491288221,Al+3,0.0100469491288221,,,,,,,,,,,C9H18NO-,0.0502347456441108,F6P-,0.0100469491288221,,,,,,,,,,,,,C4H8O,1.0,C4H6O3,1.0,,,,,,,,,,,,,random +,aprotic-472-maxT-lowconc,,volume,405.65,Pb+2,0.0100469491288221,Rb+,0.0100469491288221,Al+3,0.0100469491288221,,,,,,,,,,,C9H18NO-,0.0502347456441108,F6P-,0.0100469491288221,,,,,,,,,,,,,C4H8O,1.0,C4H6O3,1.0,,,,,,,,,,,,,random +,aprotic-472-minT-highconc,,volume,204.33,Pb+2,0.0213534283233567,Rb+,0.0213534283233567,Al+3,0.0213534283233567,,,,,,,,,,,C9H18NO-,0.1067671416167836,F6P-,0.0213534283233567,,,,,,,,,,,,,C4H8O,1.0,C4H6O3,1.0,,,,,,,,,,,,,random +,aprotic-472-maxT-highconc,,volume,405.65,Pb+2,0.0213534283233567,Rb+,0.0213534283233567,Al+3,0.0213534283233567,,,,,,,,,,,C9H18NO-,0.1067671416167836,F6P-,0.0213534283233567,,,,,,,,,,,,,C4H8O,1.0,C4H6O3,1.0,,,,,,,,,,,,,random +,aprotic-473-minT-lowconc,,volume,267.4,Tl+3,0.0129175060227713,Pt+2,0.0129175060227713,,,,,,,,,,,,,CHO3-,0.038752518068314,F2O2P-,0.0129175060227713,F6P-,0.0129175060227713,,,,,,,,,,,C2H4Cl2-ethane,1.0,C3H8O3S,2.0,,,,,,,,,,,,,random +,aprotic-473-maxT-lowconc,,volume,383.1666666666666,Tl+3,0.0129175060227713,Pt+2,0.0129175060227713,,,,,,,,,,,,,CHO3-,0.038752518068314,F2O2P-,0.0129175060227713,F6P-,0.0129175060227713,,,,,,,,,,,C2H4Cl2-ethane,1.0,C3H8O3S,2.0,,,,,,,,,,,,,random +,aprotic-473-minT-highconc,,volume,267.4,Tl+3,0.0274544078443158,Pt+2,0.0274544078443158,,,,,,,,,,,,,CHO3-,0.0823632235329474,F2O2P-,0.0274544078443158,F6P-,0.0274544078443158,,,,,,,,,,,C2H4Cl2-ethane,1.0,C3H8O3S,2.0,,,,,,,,,,,,,random +,aprotic-473-maxT-highconc,,volume,383.1666666666666,Tl+3,0.0274544078443158,Pt+2,0.0274544078443158,,,,,,,,,,,,,CHO3-,0.0823632235329474,F2O2P-,0.0274544078443158,F6P-,0.0274544078443158,,,,,,,,,,,C2H4Cl2-ethane,1.0,C3H8O3S,2.0,,,,,,,,,,,,,random +,aprotic-474-minT-lowconc,,volume,302.50500000000005,Ag+,0.0180845084318799,Pt+2,0.0180845084318799,,,,,,,,,,,,,F-,0.0542535252956397,,,,,,,,,,,,,,,C2H4Br2,3.0,C3H7NO-dimethyl,3.0,,,,,,,,,,,,,random +,aprotic-474-maxT-lowconc,,volume,420.375,Ag+,0.0180845084318799,Pt+2,0.0180845084318799,,,,,,,,,,,,,F-,0.0542535252956397,,,,,,,,,,,,,,,C2H4Br2,3.0,C3H7NO-dimethyl,3.0,,,,,,,,,,,,,random +,aprotic-474-minT-highconc,,volume,302.50500000000005,Ag+,0.0384361709820421,Pt+2,0.0384361709820421,,,,,,,,,,,,,F-,0.1153085129461263,,,,,,,,,,,,,,,C2H4Br2,3.0,C3H7NO-dimethyl,3.0,,,,,,,,,,,,,random +,aprotic-474-maxT-highconc,,volume,420.375,Ag+,0.0384361709820421,Pt+2,0.0384361709820421,,,,,,,,,,,,,F-,0.1153085129461263,,,,,,,,,,,,,,,C2H4Br2,3.0,C3H7NO-dimethyl,3.0,,,,,,,,,,,,,random +,aprotic-475-minT-lowconc,,volume,229.1625,Pt+2,0.0180845084318799,K+,0.0180845084318799,,,,,,,,,,,,,CF3O3S-,0.0542535252956397,,,,,,,,,,,,,,,C3H9O4P,3.0,CHCl3,3.0,,,,,,,,,,,,,random +,aprotic-475-maxT-lowconc,,volume,381.995,Pt+2,0.0180845084318799,K+,0.0180845084318799,,,,,,,,,,,,,CF3O3S-,0.0542535252956397,,,,,,,,,,,,,,,C3H9O4P,3.0,CHCl3,3.0,,,,,,,,,,,,,random +,aprotic-475-minT-highconc,,volume,229.1625,Pt+2,0.0384361709820421,K+,0.0384361709820421,,,,,,,,,,,,,CF3O3S-,0.1153085129461263,,,,,,,,,,,,,,,C3H9O4P,3.0,CHCl3,3.0,,,,,,,,,,,,,random +,aprotic-475-maxT-highconc,,volume,381.995,Pt+2,0.0384361709820421,K+,0.0384361709820421,,,,,,,,,,,,,CF3O3S-,0.1153085129461263,,,,,,,,,,,,,,,C3H9O4P,3.0,CHCl3,3.0,,,,,,,,,,,,,random +,protic-476-minT-lowconc,,volume,426.3,In+3,0.0361690168637598,,,,,,,,,,,,,,,CO3-2,0.0542535252956397,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-476-maxT-lowconc,,volume,430.35,In+3,0.0361690168637598,,,,,,,,,,,,,,,CO3-2,0.0542535252956397,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-476-minT-highconc,,volume,426.3,In+3,0.0768723419640842,,,,,,,,,,,,,,,CO3-2,0.1153085129461263,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-476-maxT-highconc,,volume,430.35,In+3,0.0768723419640842,,,,,,,,,,,,,,,CO3-2,0.1153085129461263,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-477-minT-lowconc,,volume,256.2525,Ag+2,0.0129175060227713,In+3,0.0129175060227713,,,,,,,,,,,,,Cl-,0.038752518068314,C9H18NO-,0.0129175060227713,C4BO8-,0.0129175060227713,,,,,,,,,,,C4H11NO,2.0,C2H6O2,2.0,,,,,,,,,,,,,random +,protic-477-maxT-lowconc,,volume,409.1175,Ag+2,0.0129175060227713,In+3,0.0129175060227713,,,,,,,,,,,,,Cl-,0.038752518068314,C9H18NO-,0.0129175060227713,C4BO8-,0.0129175060227713,,,,,,,,,,,C4H11NO,2.0,C2H6O2,2.0,,,,,,,,,,,,,random +,protic-477-minT-highconc,,volume,256.2525,Ag+2,0.0274544078443158,In+3,0.0274544078443158,,,,,,,,,,,,,Cl-,0.0823632235329474,C9H18NO-,0.0274544078443158,C4BO8-,0.0274544078443158,,,,,,,,,,,C4H11NO,2.0,C2H6O2,2.0,,,,,,,,,,,,,random +,protic-477-maxT-highconc,,volume,409.1175,Ag+2,0.0274544078443158,In+3,0.0274544078443158,,,,,,,,,,,,,Cl-,0.0823632235329474,C9H18NO-,0.0274544078443158,C4BO8-,0.0274544078443158,,,,,,,,,,,C4H11NO,2.0,C2H6O2,2.0,,,,,,,,,,,,,random +,aprotic-478-minT-lowconc,,volume,249.9,Mg+2,0.0301408473864664,,,,,,,,,,,,,,,F2NO4S2-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,,,random +,aprotic-478-maxT-lowconc,,volume,338.2,Mg+2,0.0301408473864664,,,,,,,,,,,,,,,F2NO4S2-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,,,random +,aprotic-478-minT-highconc,,volume,249.9,Mg+2,0.0640602849700702,,,,,,,,,,,,,,,F2NO4S2-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,,,random +,aprotic-478-maxT-highconc,,volume,338.2,Mg+2,0.0640602849700702,,,,,,,,,,,,,,,F2NO4S2-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,,,random +,MS-479-minT,,number,1000.0,Pb+2,1.0,Ti+,1.0,,,,,,,,,,,,,ClO4-,3.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-479-maxT,,number,1300.0,Pb+2,1.0,Ti+,1.0,,,,,,,,,,,,,ClO4-,3.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-480-minT-lowconc,,volume,233.15250000000003,Sn+2,0.0180845084318799,Li+,0.0180845084318799,,,,,,,,,,,,,Br-,0.0180845084318799,NO3-,0.0180845084318799,C2H5O-,0.0180845084318799,,,,,,,,,,,C3H8O,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-480-maxT-lowconc,,volume,392.3025,Sn+2,0.0180845084318799,Li+,0.0180845084318799,,,,,,,,,,,,,Br-,0.0180845084318799,NO3-,0.0180845084318799,C2H5O-,0.0180845084318799,,,,,,,,,,,C3H8O,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-480-minT-highconc,,volume,233.15250000000003,Sn+2,0.0384361709820421,Li+,0.0384361709820421,,,,,,,,,,,,,Br-,0.0384361709820421,NO3-,0.0384361709820421,C2H5O-,0.0384361709820421,,,,,,,,,,,C3H8O,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-480-maxT-highconc,,volume,392.3025,Sn+2,0.0384361709820421,Li+,0.0384361709820421,,,,,,,,,,,,,Br-,0.0384361709820421,NO3-,0.0384361709820421,C2H5O-,0.0384361709820421,,,,,,,,,,,C3H8O,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,MS-481-minT,,number,1000.0,Mn+2,2.0,,,,,,,,,,,,,,,I-,2.0,Br-,1.0,ClO4-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-481-maxT,,number,1300.0,Mn+2,2.0,,,,,,,,,,,,,,,I-,2.0,Br-,1.0,ClO4-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-482-minT-lowconc,,volume,307.65000000000003,Pt+2,0.0301408473864664,,,,,,,,,,,,,,,C3H7O-,0.0602816947729329,,,,,,,,,,,,,,,C3H7NO-dimethyl,2.0,,,,,,,,,,,,,,,random +,aprotic-482-maxT-lowconc,,volume,455.05,Pt+2,0.0301408473864664,,,,,,,,,,,,,,,C3H7O-,0.0602816947729329,,,,,,,,,,,,,,,C3H7NO-dimethyl,2.0,,,,,,,,,,,,,,,random +,aprotic-482-minT-highconc,,volume,307.65000000000003,Pt+2,0.0640602849700702,,,,,,,,,,,,,,,C3H7O-,0.1281205699401404,,,,,,,,,,,,,,,C3H7NO-dimethyl,2.0,,,,,,,,,,,,,,,random +,aprotic-482-maxT-highconc,,volume,455.05,Pt+2,0.0640602849700702,,,,,,,,,,,,,,,C3H7O-,0.1281205699401404,,,,,,,,,,,,,,,C3H7NO-dimethyl,2.0,,,,,,,,,,,,,,,random +,aprotic-483-minT-lowconc,,volume,328.65000000000003,In+3,0.0361690168637598,,,,,,,,,,,,,,,C2H4O2-2,0.0542535252956397,,,,,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,aprotic-483-maxT-lowconc,,volume,456.95,In+3,0.0361690168637598,,,,,,,,,,,,,,,C2H4O2-2,0.0542535252956397,,,,,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,aprotic-483-minT-highconc,,volume,328.65000000000003,In+3,0.0768723419640842,,,,,,,,,,,,,,,C2H4O2-2,0.1153085129461263,,,,,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,aprotic-483-maxT-highconc,,volume,456.95,In+3,0.0768723419640842,,,,,,,,,,,,,,,C2H4O2-2,0.1153085129461263,,,,,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,aq-484-minT-lowconc,,volume,286.65000000000003,Ti+,0.0150704236932332,Y+3,0.0150704236932332,,,,,,,,,,,,,C4BO8-,0.0452112710796997,C3H7O-,0.0150704236932332,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-484-maxT-lowconc,,volume,354.35,Ti+,0.0150704236932332,Y+3,0.0150704236932332,,,,,,,,,,,,,C4BO8-,0.0452112710796997,C3H7O-,0.0150704236932332,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-484-minT-highconc,,volume,286.65000000000003,Ti+,0.0320301424850351,Y+3,0.0320301424850351,,,,,,,,,,,,,C4BO8-,0.0960904274551053,C3H7O-,0.0320301424850351,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-484-maxT-highconc,,volume,354.35,Ti+,0.0320301424850351,Y+3,0.0320301424850351,,,,,,,,,,,,,C4BO8-,0.0960904274551053,C3H7O-,0.0320301424850351,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aprotic-485-minT-lowconc,,volume,276.15000000000003,Pb+2,0.0180845084318799,Cu+2,0.0180845084318799,,,,,,,,,,,,,Br-,0.0180845084318799,C2H5O-,0.0180845084318799,C2H4O2-2,0.0180845084318799,,,,,,,,,,,C3H8O3S,3.0,,,,,,,,,,,,,,,random +,aprotic-485-maxT-lowconc,,volume,405.65,Pb+2,0.0180845084318799,Cu+2,0.0180845084318799,,,,,,,,,,,,,Br-,0.0180845084318799,C2H5O-,0.0180845084318799,C2H4O2-2,0.0180845084318799,,,,,,,,,,,C3H8O3S,3.0,,,,,,,,,,,,,,,random +,aprotic-485-minT-highconc,,volume,276.15000000000003,Pb+2,0.0384361709820421,Cu+2,0.0384361709820421,,,,,,,,,,,,,Br-,0.0384361709820421,C2H5O-,0.0384361709820421,C2H4O2-2,0.0384361709820421,,,,,,,,,,,C3H8O3S,3.0,,,,,,,,,,,,,,,random +,aprotic-485-maxT-highconc,,volume,405.65,Pb+2,0.0384361709820421,Cu+2,0.0384361709820421,,,,,,,,,,,,,Br-,0.0384361709820421,C2H5O-,0.0384361709820421,C2H4O2-2,0.0384361709820421,,,,,,,,,,,C3H8O3S,3.0,,,,,,,,,,,,,,,random +,aprotic-486-minT-lowconc,,volume,222.6,Y+3,0.0301408473864664,,,,,,,,,,,,,,,O4S-2,0.0301408473864664,CH3O-,0.0301408473864664,,,,,,,,,,,,,C3H7NO-methyl,2.0,,,,,,,,,,,,,,,random +,aprotic-486-maxT-lowconc,,volume,404.7,Y+3,0.0301408473864664,,,,,,,,,,,,,,,O4S-2,0.0301408473864664,CH3O-,0.0301408473864664,,,,,,,,,,,,,C3H7NO-methyl,2.0,,,,,,,,,,,,,,,random +,aprotic-486-minT-highconc,,volume,222.6,Y+3,0.0640602849700702,,,,,,,,,,,,,,,O4S-2,0.0640602849700702,CH3O-,0.0640602849700702,,,,,,,,,,,,,C3H7NO-methyl,2.0,,,,,,,,,,,,,,,random +,aprotic-486-maxT-highconc,,volume,404.7,Y+3,0.0640602849700702,,,,,,,,,,,,,,,O4S-2,0.0640602849700702,CH3O-,0.0640602849700702,,,,,,,,,,,,,C3H7NO-methyl,2.0,,,,,,,,,,,,,,,random +,IL-487-minT-lowconc,,volume,300.0,Pb+2,0.0090422542159399,Cr+2,0.0090422542159399,In+3,0.0090422542159399,,,,,,,,,,,C3H7O-,0.0452112710796997,F6P-,0.0180845084318799,,,,,,,,,,,,,C9H20N+piper,1.0,C16H36P+,1.0,C9H18NO+,1.0,C2F6NO4S2-,3.0,,,,,,,,,random +,IL-487-maxT-lowconc,,volume,400.0,Pb+2,0.0090422542159399,Cr+2,0.0090422542159399,In+3,0.0090422542159399,,,,,,,,,,,C3H7O-,0.0452112710796997,F6P-,0.0180845084318799,,,,,,,,,,,,,C9H20N+piper,1.0,C16H36P+,1.0,C9H18NO+,1.0,C2F6NO4S2-,3.0,,,,,,,,,random +,IL-487-minT-highconc,,volume,300.0,Pb+2,0.019218085491021,Cr+2,0.019218085491021,In+3,0.019218085491021,,,,,,,,,,,C3H7O-,0.0960904274551053,F6P-,0.0384361709820421,,,,,,,,,,,,,C9H20N+piper,1.0,C16H36P+,1.0,C9H18NO+,1.0,C2F6NO4S2-,3.0,,,,,,,,,random +,IL-487-maxT-highconc,,volume,400.0,Pb+2,0.019218085491021,Cr+2,0.019218085491021,In+3,0.019218085491021,,,,,,,,,,,C3H7O-,0.0960904274551053,F6P-,0.0384361709820421,,,,,,,,,,,,,C9H20N+piper,1.0,C16H36P+,1.0,C9H18NO+,1.0,C2F6NO4S2-,3.0,,,,,,,,,random +,protic-488-minT-lowconc,,volume,306.3,Ba+2,0.0129175060227713,Zr+4,0.0129175060227713,,,,,,,,,,,,,BF4-,0.038752518068314,C6H2O4-2,0.0129175060227713,Cl-,0.0129175060227713,,,,,,,,,,,CH4N2O,2.0,C4H11NO,3.0,H2O,2.0,,,,,,,,,,,random +,protic-488-maxT-lowconc,,volume,383.3928571428571,Ba+2,0.0129175060227713,Zr+4,0.0129175060227713,,,,,,,,,,,,,BF4-,0.038752518068314,C6H2O4-2,0.0129175060227713,Cl-,0.0129175060227713,,,,,,,,,,,CH4N2O,2.0,C4H11NO,3.0,H2O,2.0,,,,,,,,,,,random +,protic-488-minT-highconc,,volume,306.3,Ba+2,0.0274544078443158,Zr+4,0.0274544078443158,,,,,,,,,,,,,BF4-,0.0823632235329474,C6H2O4-2,0.0274544078443158,Cl-,0.0274544078443158,,,,,,,,,,,CH4N2O,2.0,C4H11NO,3.0,H2O,2.0,,,,,,,,,,,random +,protic-488-maxT-highconc,,volume,383.3928571428571,Ba+2,0.0274544078443158,Zr+4,0.0274544078443158,,,,,,,,,,,,,BF4-,0.0823632235329474,C6H2O4-2,0.0274544078443158,Cl-,0.0274544078443158,,,,,,,,,,,CH4N2O,2.0,C4H11NO,3.0,H2O,2.0,,,,,,,,,,,random +,protic-489-minT-lowconc,,volume,234.15,Ag+2,0.0150704236932332,Fe+2,0.0150704236932332,,,,,,,,,,,,,NO3-,0.0602816947729329,,,,,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-489-maxT-lowconc,,volume,355.3,Ag+2,0.0150704236932332,Fe+2,0.0150704236932332,,,,,,,,,,,,,NO3-,0.0602816947729329,,,,,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-489-minT-highconc,,volume,234.15,Ag+2,0.0320301424850351,Fe+2,0.0320301424850351,,,,,,,,,,,,,NO3-,0.1281205699401404,,,,,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-489-maxT-highconc,,volume,355.3,Ag+2,0.0320301424850351,Fe+2,0.0320301424850351,,,,,,,,,,,,,NO3-,0.1281205699401404,,,,,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,IL-490-minT-lowconc,,volume,300.0,Fe+2,0.0322937650569283,,,,,,,,,,,,,,,C9H18NO-,0.0322937650569283,O4S-2,0.0064587530113856,F6P-,0.019376259034157,,,,,,,,,,,C8H18N+,1.0,C5H14NO+,1.0,BF4-,1.0,C2H3O2-,1.0,,,,,,,,,random +,IL-490-maxT-lowconc,,volume,400.0,Fe+2,0.0322937650569283,,,,,,,,,,,,,,,C9H18NO-,0.0322937650569283,O4S-2,0.0064587530113856,F6P-,0.019376259034157,,,,,,,,,,,C8H18N+,1.0,C5H14NO+,1.0,BF4-,1.0,C2H3O2-,1.0,,,,,,,,,random +,IL-490-minT-highconc,,volume,300.0,Fe+2,0.0686360196107895,,,,,,,,,,,,,,,C9H18NO-,0.0686360196107895,O4S-2,0.0137272039221579,F6P-,0.0411816117664737,,,,,,,,,,,C8H18N+,1.0,C5H14NO+,1.0,BF4-,1.0,C2H3O2-,1.0,,,,,,,,,random +,IL-490-maxT-highconc,,volume,400.0,Fe+2,0.0686360196107895,,,,,,,,,,,,,,,C9H18NO-,0.0686360196107895,O4S-2,0.0137272039221579,F6P-,0.0411816117664737,,,,,,,,,,,C8H18N+,1.0,C5H14NO+,1.0,BF4-,1.0,C2H3O2-,1.0,,,,,,,,,random +,IL-491-minT-lowconc,,volume,300.0,Ti+,0.0542535252956397,,,,,,,,,,,,,,,OH-,0.0180845084318799,C6H2O4-2,0.0180845084318799,,,,,,,,,,,,,C6H15NO2+,1.0,BF4-,1.0,,,,,,,,,,,,,random +,IL-491-maxT-lowconc,,volume,400.0,Ti+,0.0542535252956397,,,,,,,,,,,,,,,OH-,0.0180845084318799,C6H2O4-2,0.0180845084318799,,,,,,,,,,,,,C6H15NO2+,1.0,BF4-,1.0,,,,,,,,,,,,,random +,IL-491-minT-highconc,,volume,300.0,Ti+,0.1153085129461263,,,,,,,,,,,,,,,OH-,0.0384361709820421,C6H2O4-2,0.0384361709820421,,,,,,,,,,,,,C6H15NO2+,1.0,BF4-,1.0,,,,,,,,,,,,,random +,IL-491-maxT-highconc,,volume,400.0,Ti+,0.1153085129461263,,,,,,,,,,,,,,,OH-,0.0384361709820421,C6H2O4-2,0.0384361709820421,,,,,,,,,,,,,C6H15NO2+,1.0,BF4-,1.0,,,,,,,,,,,,,random +,protic-492-minT-lowconc,,volume,231.63,Ba+2,0.0301408473864664,,,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,C2H6O,3.0,C9H19NO,2.0,,,,,,,,,,,,,random 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+,IL-493-minT-highconc,,volume,300.0,Ti+,0.5765425647306318,,,,,,,,,,,,,,,C2F6NO4S2-,0.1921808549102106,C6H2O4-2,0.1921808549102106,,,,,,,,,,,,,C16H36P+,1,C4H12NO+,1,C3H8NO+,1,F6P-,3,,,,,,,,,random +,IL-493-maxT-highconc,,volume,400.0,Ti+,0.5765425647306318,,,,,,,,,,,,,,,C2F6NO4S2-,0.1921808549102106,C6H2O4-2,0.1921808549102106,,,,,,,,,,,,,C16H36P+,1,C4H12NO+,1,C3H8NO+,1,F6P-,3,,,,,,,,,random +,aprotic-494-minT-lowconc,,volume,307.65000000000003,K+,0.0411011555269997,Fe+3,0.0082202311053999,Ag+2,0.0082202311053999,,,,,,,,,,,O4P-3,0.0246606933161998,F2NO4S2-,0.0082202311053999,,,,,,,,,,,,,C3H7NO-dimethyl,1.0,,,,,,,,,,,,,,,random +,aprotic-494-maxT-lowconc,,volume,455.05,K+,0.0411011555269997,Fe+3,0.0082202311053999,Ag+2,0.0082202311053999,,,,,,,,,,,O4P-3,0.0246606933161998,F2NO4S2-,0.0082202311053999,,,,,,,,,,,,,C3H7NO-dimethyl,1.0,,,,,,,,,,,,,,,random +,aprotic-494-minT-highconc,,volume,307.65000000000003,K+,0.0873549340500957,Fe+3,0.0174709868100191,Ag+2,0.0174709868100191,,,,,,,,,,,O4P-3,0.0524129604300574,F2NO4S2-,0.0174709868100191,,,,,,,,,,,,,C3H7NO-dimethyl,1.0,,,,,,,,,,,,,,,random +,aprotic-494-maxT-highconc,,volume,455.05,K+,0.0873549340500957,Fe+3,0.0174709868100191,Ag+2,0.0174709868100191,,,,,,,,,,,O4P-3,0.0524129604300574,F2NO4S2-,0.0174709868100191,,,,,,,,,,,,,C3H7NO-dimethyl,1.0,,,,,,,,,,,,,,,random +,protic-495-minT-lowconc,,volume,166.95000000000002,Cs+,0.0452112710796997,,,,,,,,,,,,,,,CH3O-,0.0226056355398498,Cl-,0.0226056355398498,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-495-maxT-lowconc,,volume,333.45,Cs+,0.0452112710796997,,,,,,,,,,,,,,,CH3O-,0.0226056355398498,Cl-,0.0226056355398498,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-495-minT-highconc,,volume,166.95000000000002,Cs+,0.0960904274551053,,,,,,,,,,,,,,,CH3O-,0.0480452137275526,Cl-,0.0480452137275526,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-495-maxT-highconc,,volume,333.45,Cs+,0.0960904274551053,,,,,,,,,,,,,,,CH3O-,0.0480452137275526,Cl-,0.0480452137275526,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,MS-496-minT,,number,1000.0,V+3,1.0,Fe+3,1.0,,,,,,,,,,,,,Cl-,6.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-496-maxT,,number,1300.0,V+3,1.0,Fe+3,1.0,,,,,,,,,,,,,Cl-,6.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-497-minT-lowconc,,volume,332.85,H3O+,0.0452112710796997,,,,,,,,,,,,,,,CF3O3S-,0.0452112710796997,,,,,,,,,,,,,,,CH4N2O,1.0,C4H11NO,1.0,,,,,,,,,,,,,random +,protic-497-maxT-lowconc,,volume,400.9,H3O+,0.0452112710796997,,,,,,,,,,,,,,,CF3O3S-,0.0452112710796997,,,,,,,,,,,,,,,CH4N2O,1.0,C4H11NO,1.0,,,,,,,,,,,,,random +,protic-497-minT-highconc,,volume,332.85,H3O+,0.0960904274551053,,,,,,,,,,,,,,,CF3O3S-,0.0960904274551053,,,,,,,,,,,,,,,CH4N2O,1.0,C4H11NO,1.0,,,,,,,,,,,,,random +,protic-497-maxT-highconc,,volume,400.9,H3O+,0.0960904274551053,,,,,,,,,,,,,,,CF3O3S-,0.0960904274551053,,,,,,,,,,,,,,,CH4N2O,1.0,C4H11NO,1.0,,,,,,,,,,,,,random +,aprotic-498-minT-lowconc,,volume,249.774,K+,0.0301408473864664,O2V+,0.0150704236932332,,,,,,,,,,,,,C3H7O-,0.0150704236932332,C2H3O2-,0.0150704236932332,C2F6NO4S2-,0.0150704236932332,,,,,,,,,,,CH3OH,1.0,C3H8O3S,2.0,CH3NO2,2.0,,,,,,,,,,,random +,aprotic-498-maxT-lowconc,,volume,368.619,K+,0.0301408473864664,O2V+,0.0150704236932332,,,,,,,,,,,,,C3H7O-,0.0150704236932332,C2H3O2-,0.0150704236932332,C2F6NO4S2-,0.0150704236932332,,,,,,,,,,,CH3OH,1.0,C3H8O3S,2.0,CH3NO2,2.0,,,,,,,,,,,random +,aprotic-498-minT-highconc,,volume,249.774,K+,0.0640602849700702,O2V+,0.0320301424850351,,,,,,,,,,,,,C3H7O-,0.0320301424850351,C2H3O2-,0.0320301424850351,C2F6NO4S2-,0.0320301424850351,,,,,,,,,,,CH3OH,1.0,C3H8O3S,2.0,CH3NO2,2.0,,,,,,,,,,,random +,aprotic-498-maxT-highconc,,volume,368.619,K+,0.0640602849700702,O2V+,0.0320301424850351,,,,,,,,,,,,,C3H7O-,0.0320301424850351,C2H3O2-,0.0320301424850351,C2F6NO4S2-,0.0320301424850351,,,,,,,,,,,CH3OH,1.0,C3H8O3S,2.0,CH3NO2,2.0,,,,,,,,,,,random +,protic-499-minT-lowconc,,volume,166.95000000000002,Zr+4,0.0113028177699249,Mg+2,0.0113028177699249,,,,,,,,,,,,,C3H7O-,0.0678169066195496,,,,,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-499-maxT-lowconc,,volume,333.45,Zr+4,0.0113028177699249,Mg+2,0.0113028177699249,,,,,,,,,,,,,C3H7O-,0.0678169066195496,,,,,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-499-minT-highconc,,volume,166.95000000000002,Zr+4,0.0240226068637763,Mg+2,0.0240226068637763,,,,,,,,,,,,,C3H7O-,0.1441356411826579,,,,,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,protic-499-maxT-highconc,,volume,333.45,Zr+4,0.0240226068637763,Mg+2,0.0240226068637763,,,,,,,,,,,,,C3H7O-,0.1441356411826579,,,,,,,,,,,,,,,C2H6O,2.0,,,,,,,,,,,,,,,random +,aprotic-500-minT-lowconc,,volume,236.289375,Mn+2,0.0150704236932332,Pb+2,0.0150704236932332,,,,,,,,,,,,,C4H6F3O2-,0.0602816947729329,,,,,,,,,,,,,,,C3H6O3,1.0,C4H8O,1.0,C4H6O2,2.0,,,,,,,,,,,random +,aprotic-500-maxT-lowconc,,volume,393.3,Mn+2,0.0150704236932332,Pb+2,0.0150704236932332,,,,,,,,,,,,,C4H6F3O2-,0.0602816947729329,,,,,,,,,,,,,,,C3H6O3,1.0,C4H8O,1.0,C4H6O2,2.0,,,,,,,,,,,random +,aprotic-500-minT-highconc,,volume,236.289375,Mn+2,0.0320301424850351,Pb+2,0.0320301424850351,,,,,,,,,,,,,C4H6F3O2-,0.1281205699401404,,,,,,,,,,,,,,,C3H6O3,1.0,C4H8O,1.0,C4H6O2,2.0,,,,,,,,,,,random +,aprotic-500-maxT-highconc,,volume,393.3,Mn+2,0.0320301424850351,Pb+2,0.0320301424850351,,,,,,,,,,,,,C4H6F3O2-,0.1281205699401404,,,,,,,,,,,,,,,C3H6O3,1.0,C4H8O,1.0,C4H6O2,2.0,,,,,,,,,,,random +,protic-501-minT-lowconc,,volume,275.625,V+2,0.0129175060227713,Zr+4,0.0129175060227713,,,,,,,,,,,,,F6P-,0.038752518068314,C9H18NO-,0.0129175060227713,C6H2O4-2,0.0129175060227713,,,,,,,,,,,C9H19NO,3.0,C6H15NO2,3.0,,,,,,,,,,,,,random +,protic-501-maxT-lowconc,,volume,438.9,V+2,0.0129175060227713,Zr+4,0.0129175060227713,,,,,,,,,,,,,F6P-,0.038752518068314,C9H18NO-,0.0129175060227713,C6H2O4-2,0.0129175060227713,,,,,,,,,,,C9H19NO,3.0,C6H15NO2,3.0,,,,,,,,,,,,,random +,protic-501-minT-highconc,,volume,275.625,V+2,0.0274544078443158,Zr+4,0.0274544078443158,,,,,,,,,,,,,F6P-,0.0823632235329474,C9H18NO-,0.0274544078443158,C6H2O4-2,0.0274544078443158,,,,,,,,,,,C9H19NO,3.0,C6H15NO2,3.0,,,,,,,,,,,,,random +,protic-501-maxT-highconc,,volume,438.9,V+2,0.0274544078443158,Zr+4,0.0274544078443158,,,,,,,,,,,,,F6P-,0.0823632235329474,C9H18NO-,0.0274544078443158,C6H2O4-2,0.0274544078443158,,,,,,,,,,,C9H19NO,3.0,C6H15NO2,3.0,,,,,,,,,,,,,random +,protic-502-minT-lowconc,,volume,333.06,Rb+,0.0452112710796997,,,,,,,,,,,,,,,AsF6-,0.0150704236932332,C4H6F3O2-,0.0150704236932332,CHO3-,0.0150704236932332,,,,,,,,,,,CH4N2O,2.0,C4H11NO,1.0,H2O,2.0,,,,,,,,,,,random +,protic-502-maxT-lowconc,,volume,388.17,Rb+,0.0452112710796997,,,,,,,,,,,,,,,AsF6-,0.0150704236932332,C4H6F3O2-,0.0150704236932332,CHO3-,0.0150704236932332,,,,,,,,,,,CH4N2O,2.0,C4H11NO,1.0,H2O,2.0,,,,,,,,,,,random +,protic-502-minT-highconc,,volume,333.06,Rb+,0.0960904274551053,,,,,,,,,,,,,,,AsF6-,0.0320301424850351,C4H6F3O2-,0.0320301424850351,CHO3-,0.0320301424850351,,,,,,,,,,,CH4N2O,2.0,C4H11NO,1.0,H2O,2.0,,,,,,,,,,,random +,protic-502-maxT-highconc,,volume,388.17,Rb+,0.0960904274551053,,,,,,,,,,,,,,,AsF6-,0.0320301424850351,C4H6F3O2-,0.0320301424850351,CHO3-,0.0320301424850351,,,,,,,,,,,CH4N2O,2.0,C4H11NO,1.0,H2O,2.0,,,,,,,,,,,random +,MS-503-minT,,number,1000.0,Hg+2,1.0,Pb+2,1.0,O2V+,1.0,,,,,,,,,,,I-,1.0,Br-,1.0,O4P-3,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-503-maxT,,number,1300.0,Hg+2,1.0,Pb+2,1.0,O2V+,1.0,,,,,,,,,,,I-,1.0,Br-,1.0,O4P-3,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-504-minT,,number,1000.0,Sr+2,1.0,,,,,,,,,,,,,,,F-,1.0,ClO4-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-504-maxT,,number,1300.0,Sr+2,1.0,,,,,,,,,,,,,,,F-,1.0,ClO4-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-505-minT-lowconc,,volume,215.25,Be+2,0.0150704236932332,Pb+2,0.0150704236932332,,,,,,,,,,,,,C4BO8-,0.0452112710796997,F-,0.0150704236932332,,,,,,,,,,,,,C3H8O,1.0,C6H15NO2,3.0,,,,,,,,,,,,,random +,protic-505-maxT-lowconc,,volume,400.0925,Be+2,0.0150704236932332,Pb+2,0.0150704236932332,,,,,,,,,,,,,C4BO8-,0.0452112710796997,F-,0.0150704236932332,,,,,,,,,,,,,C3H8O,1.0,C6H15NO2,3.0,,,,,,,,,,,,,random +,protic-505-minT-highconc,,volume,215.25,Be+2,0.0320301424850351,Pb+2,0.0320301424850351,,,,,,,,,,,,,C4BO8-,0.0960904274551053,F-,0.0320301424850351,,,,,,,,,,,,,C3H8O,1.0,C6H15NO2,3.0,,,,,,,,,,,,,random +,protic-505-maxT-highconc,,volume,400.0925,Be+2,0.0320301424850351,Pb+2,0.0320301424850351,,,,,,,,,,,,,C4BO8-,0.0960904274551053,F-,0.0320301424850351,,,,,,,,,,,,,C3H8O,1.0,C6H15NO2,3.0,,,,,,,,,,,,,random +,protic-506-minT-lowconc,,volume,222.6,Al+3,0.0226056355398498,,,,,,,,,,,,,,,BH4-,0.0452112710796997,C4BO8-,0.0226056355398498,,,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-506-maxT-lowconc,,volume,420.85,Al+3,0.0226056355398498,,,,,,,,,,,,,,,BH4-,0.0452112710796997,C4BO8-,0.0226056355398498,,,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-506-minT-highconc,,volume,222.6,Al+3,0.0480452137275526,,,,,,,,,,,,,,,BH4-,0.0960904274551053,C4BO8-,0.0480452137275526,,,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,protic-506-maxT-highconc,,volume,420.85,Al+3,0.0480452137275526,,,,,,,,,,,,,,,BH4-,0.0960904274551053,C4BO8-,0.0480452137275526,,,,,,,,,,,,,C6H15NO2,1.0,,,,,,,,,,,,,,,random +,aprotic-507-minT-lowconc,,volume,258.13200000000006,OV+2,0.0090422542159399,Ag+2,0.0090422542159399,V+3,0.0090422542159399,,,,,,,,,,,I-,0.0632957795115796,,,,,,,,,,,,,,,CH3NO2,2.0,C2H4Br2,1.0,C6H5F,2.0,,,,,,,,,,,random +,aprotic-507-maxT-lowconc,,volume,355.37600000000003,OV+2,0.0090422542159399,Ag+2,0.0090422542159399,V+3,0.0090422542159399,,,,,,,,,,,I-,0.0632957795115796,,,,,,,,,,,,,,,CH3NO2,2.0,C2H4Br2,1.0,C6H5F,2.0,,,,,,,,,,,random +,aprotic-507-minT-highconc,,volume,258.13200000000006,OV+2,0.019218085491021,Ag+2,0.019218085491021,V+3,0.019218085491021,,,,,,,,,,,I-,0.1345265984371474,,,,,,,,,,,,,,,CH3NO2,2.0,C2H4Br2,1.0,C6H5F,2.0,,,,,,,,,,,random +,aprotic-507-maxT-highconc,,volume,355.37600000000003,OV+2,0.019218085491021,Ag+2,0.019218085491021,V+3,0.019218085491021,,,,,,,,,,,I-,0.1345265984371474,,,,,,,,,,,,,,,CH3NO2,2.0,C2H4Br2,1.0,C6H5F,2.0,,,,,,,,,,,random +,protic-508-minT-lowconc,,volume,227.535,Cs+,0.0452112710796997,,,,,,,,,,,,,,,NO3-,0.0150704236932332,C4BO8-,0.0150704236932332,AsF6-,0.0150704236932332,,,,,,,,,,,CH3OH,3.0,CH4N2O,1.0,C3H8O,2.0,,,,,,,,,,,random +,protic-508-maxT-lowconc,,volume,344.7391666666666,Cs+,0.0452112710796997,,,,,,,,,,,,,,,NO3-,0.0150704236932332,C4BO8-,0.0150704236932332,AsF6-,0.0150704236932332,,,,,,,,,,,CH3OH,3.0,CH4N2O,1.0,C3H8O,2.0,,,,,,,,,,,random +,protic-508-minT-highconc,,volume,227.535,Cs+,0.0960904274551053,,,,,,,,,,,,,,,NO3-,0.0320301424850351,C4BO8-,0.0320301424850351,AsF6-,0.0320301424850351,,,,,,,,,,,CH3OH,3.0,CH4N2O,1.0,C3H8O,2.0,,,,,,,,,,,random +,protic-508-maxT-highconc,,volume,344.7391666666666,Cs+,0.0960904274551053,,,,,,,,,,,,,,,NO3-,0.0320301424850351,C4BO8-,0.0320301424850351,AsF6-,0.0320301424850351,,,,,,,,,,,CH3OH,3.0,CH4N2O,1.0,C3H8O,2.0,,,,,,,,,,,random +,protic-509-minT-lowconc,,volume,426.3,Be+2,0.0452112710796997,,,,,,,,,,,,,,,O4S-2,0.0452112710796997,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-509-maxT-lowconc,,volume,430.35,Be+2,0.0452112710796997,,,,,,,,,,,,,,,O4S-2,0.0452112710796997,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-509-minT-highconc,,volume,426.3,Be+2,0.0960904274551053,,,,,,,,,,,,,,,O4S-2,0.0960904274551053,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,protic-509-maxT-highconc,,volume,430.35,Be+2,0.0960904274551053,,,,,,,,,,,,,,,O4S-2,0.0960904274551053,,,,,,,,,,,,,,,CH4N2O,1.0,,,,,,,,,,,,,,,random +,aprotic-510-minT-lowconc,,volume,276.85,O2V+,0.0376760592330831,OV+2,0.0075352118466166,V+2,0.0075352118466166,,,,,,,,,,,CO3-2,0.0301408473864664,ClO4-,0.0075352118466166,,,,,,,,,,,,,CH3NO2,1.0,C3H3FO3,1.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,random +,aprotic-510-maxT-lowconc,,volume,381.01333333333326,O2V+,0.0376760592330831,OV+2,0.0075352118466166,V+2,0.0075352118466166,,,,,,,,,,,CO3-2,0.0301408473864664,ClO4-,0.0075352118466166,,,,,,,,,,,,,CH3NO2,1.0,C3H3FO3,1.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,random +,aprotic-510-minT-highconc,,volume,276.85,O2V+,0.0800753562125877,OV+2,0.0160150712425175,V+2,0.0160150712425175,,,,,,,,,,,CO3-2,0.0640602849700702,ClO4-,0.0160150712425175,,,,,,,,,,,,,CH3NO2,1.0,C3H3FO3,1.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,random +,aprotic-510-maxT-highconc,,volume,381.01333333333326,O2V+,0.0800753562125877,OV+2,0.0160150712425175,V+2,0.0160150712425175,,,,,,,,,,,CO3-2,0.0640602849700702,ClO4-,0.0160150712425175,,,,,,,,,,,,,CH3NO2,1.0,C3H3FO3,1.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,random +,aprotic-511-minT-lowconc,,volume,173.25,Li+,0.0602816947729329,,,,,,,,,,,,,,,O4P-3,0.0150704236932332,CHO3-,0.0150704236932332,,,,,,,,,,,,,C4H8O,1.0,,,,,,,,,,,,,,,random +,aprotic-511-maxT-lowconc,,volume,322.05,Li+,0.0602816947729329,,,,,,,,,,,,,,,O4P-3,0.0150704236932332,CHO3-,0.0150704236932332,,,,,,,,,,,,,C4H8O,1.0,,,,,,,,,,,,,,,random +,aprotic-511-minT-highconc,,volume,173.25,Li+,0.1281205699401404,,,,,,,,,,,,,,,O4P-3,0.0320301424850351,CHO3-,0.0320301424850351,,,,,,,,,,,,,C4H8O,1.0,,,,,,,,,,,,,,,random +,aprotic-511-maxT-highconc,,volume,322.05,Li+,0.1281205699401404,,,,,,,,,,,,,,,O4P-3,0.0320301424850351,CHO3-,0.0320301424850351,,,,,,,,,,,,,C4H8O,1.0,,,,,,,,,,,,,,,random +,protic-512-minT-lowconc,,volume,311.01,Co+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0301408473864664,F2O2P-,0.0150704236932332,OH-,0.0150704236932332,,,,,,,,,,,C4H11NO,3.0,CH4N2O,2.0,,,,,,,,,,,,,random +,protic-512-maxT-lowconc,,volume,385.32,Co+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0301408473864664,F2O2P-,0.0150704236932332,OH-,0.0150704236932332,,,,,,,,,,,C4H11NO,3.0,CH4N2O,2.0,,,,,,,,,,,,,random +,protic-512-minT-highconc,,volume,311.01,Co+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.0640602849700702,F2O2P-,0.0320301424850351,OH-,0.0320301424850351,,,,,,,,,,,C4H11NO,3.0,CH4N2O,2.0,,,,,,,,,,,,,random +,protic-512-maxT-highconc,,volume,385.32,Co+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.0640602849700702,F2O2P-,0.0320301424850351,OH-,0.0320301424850351,,,,,,,,,,,C4H11NO,3.0,CH4N2O,2.0,,,,,,,,,,,,,random +,protic-513-minT-lowconc,,volume,328.65000000000003,V+2,0.0301408473864664,,,,,,,,,,,,,,,C4BO8-,0.0602816947729329,,,,,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,protic-513-maxT-lowconc,,volume,456.95,V+2,0.0301408473864664,,,,,,,,,,,,,,,C4BO8-,0.0602816947729329,,,,,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,protic-513-minT-highconc,,volume,328.65000000000003,V+2,0.0640602849700702,,,,,,,,,,,,,,,C4BO8-,0.1281205699401404,,,,,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,protic-513-maxT-highconc,,volume,456.95,V+2,0.0640602849700702,,,,,,,,,,,,,,,C4BO8-,0.1281205699401404,,,,,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,aprotic-514-minT-lowconc,,volume,287.07,Pb+2,0.0129175060227713,Li+,0.0129175060227713,Ca+2,0.0129175060227713,,,,,,,,,,,Cl-,0.0258350120455427,C9H18NO-,0.0129175060227713,C2H4O2-2,0.0129175060227713,,,,,,,,,,,C2H4O4S,3.0,CH2Cl2,3.0,,,,,,,,,,,,,random +,aprotic-514-maxT-lowconc,,volume,377.91,Pb+2,0.0129175060227713,Li+,0.0129175060227713,Ca+2,0.0129175060227713,,,,,,,,,,,Cl-,0.0258350120455427,C9H18NO-,0.0129175060227713,C2H4O2-2,0.0129175060227713,,,,,,,,,,,C2H4O4S,3.0,CH2Cl2,3.0,,,,,,,,,,,,,random +,aprotic-514-minT-highconc,,volume,287.07,Pb+2,0.0274544078443158,Li+,0.0274544078443158,Ca+2,0.0274544078443158,,,,,,,,,,,Cl-,0.0549088156886316,C9H18NO-,0.0274544078443158,C2H4O2-2,0.0274544078443158,,,,,,,,,,,C2H4O4S,3.0,CH2Cl2,3.0,,,,,,,,,,,,,random +,aprotic-514-maxT-highconc,,volume,377.91,Pb+2,0.0274544078443158,Li+,0.0274544078443158,Ca+2,0.0274544078443158,,,,,,,,,,,Cl-,0.0549088156886316,C9H18NO-,0.0274544078443158,C2H4O2-2,0.0274544078443158,,,,,,,,,,,C2H4O4S,3.0,CH2Cl2,3.0,,,,,,,,,,,,,random +,protic-515-minT-lowconc,,volume,221.655,Na+,0.0180845084318799,Mg+2,0.0180845084318799,,,,,,,,,,,,,NO3-,0.0542535252956397,,,,,,,,,,,,,,,C4H11NO,3.0,CH3OH,1.0,,,,,,,,,,,,,random +,protic-515-maxT-lowconc,,volume,346.67875,Na+,0.0180845084318799,Mg+2,0.0180845084318799,,,,,,,,,,,,,NO3-,0.0542535252956397,,,,,,,,,,,,,,,C4H11NO,3.0,CH3OH,1.0,,,,,,,,,,,,,random +,protic-515-minT-highconc,,volume,221.655,Na+,0.0384361709820421,Mg+2,0.0384361709820421,,,,,,,,,,,,,NO3-,0.1153085129461263,,,,,,,,,,,,,,,C4H11NO,3.0,CH3OH,1.0,,,,,,,,,,,,,random +,protic-515-maxT-highconc,,volume,346.67875,Na+,0.0384361709820421,Mg+2,0.0384361709820421,,,,,,,,,,,,,NO3-,0.1153085129461263,,,,,,,,,,,,,,,C4H11NO,3.0,CH3OH,1.0,,,,,,,,,,,,,random +,protic-516-minT-lowconc,,volume,231.0,O2V+,0.0150704236932332,In+3,0.0150704236932332,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,C6H15NO2,3.0,C4H11NO,3.0,,,,,,,,,,,,,random +,protic-516-maxT-lowconc,,volume,396.15,O2V+,0.0150704236932332,In+3,0.0150704236932332,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,C6H15NO2,3.0,C4H11NO,3.0,,,,,,,,,,,,,random +,protic-516-minT-highconc,,volume,231.0,O2V+,0.0320301424850351,In+3,0.0320301424850351,,,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,C6H15NO2,3.0,C4H11NO,3.0,,,,,,,,,,,,,random +,protic-516-maxT-highconc,,volume,396.15,O2V+,0.0320301424850351,In+3,0.0320301424850351,,,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,C6H15NO2,3.0,C4H11NO,3.0,,,,,,,,,,,,,random +,aprotic-517-minT-lowconc,,volume,227.85,V+3,0.0301408473864664,,,,,,,,,,,,,,,F2NO4S2-,0.0301408473864664,C6H2O4-2,0.0301408473864664,,,,,,,,,,,,,C6H15O4P,1.0,,,,,,,,,,,,,,,random +,aprotic-517-maxT-lowconc,,volume,463.6,V+3,0.0301408473864664,,,,,,,,,,,,,,,F2NO4S2-,0.0301408473864664,C6H2O4-2,0.0301408473864664,,,,,,,,,,,,,C6H15O4P,1.0,,,,,,,,,,,,,,,random +,aprotic-517-minT-highconc,,volume,227.85,V+3,0.0640602849700702,,,,,,,,,,,,,,,F2NO4S2-,0.0640602849700702,C6H2O4-2,0.0640602849700702,,,,,,,,,,,,,C6H15O4P,1.0,,,,,,,,,,,,,,,random +,aprotic-517-maxT-highconc,,volume,463.6,V+3,0.0640602849700702,,,,,,,,,,,,,,,F2NO4S2-,0.0640602849700702,C6H2O4-2,0.0640602849700702,,,,,,,,,,,,,C6H15O4P,1.0,,,,,,,,,,,,,,,random +,MS-518-minT,,number,1000.0,OV+2,1.0,Hg+2,1.0,Ni+2,1.0,,,,,,,,,,,O4P-3,2.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-518-maxT,,number,1300.0,OV+2,1.0,Hg+2,1.0,Ni+2,1.0,,,,,,,,,,,O4P-3,2.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-519-minT-lowconc,,volume,239.925,V+3,0.0226056355398498,,,,,,,,,,,,,,,F-,0.0678169066195496,,,,,,,,,,,,,,,C6H5F,2.0,C2H3N,2.0,,,,,,,,,,,,,random +,aprotic-519-maxT-lowconc,,volume,338.675,V+3,0.0226056355398498,,,,,,,,,,,,,,,F-,0.0678169066195496,,,,,,,,,,,,,,,C6H5F,2.0,C2H3N,2.0,,,,,,,,,,,,,random +,aprotic-519-minT-highconc,,volume,239.925,V+3,0.0480452137275526,,,,,,,,,,,,,,,F-,0.1441356411826579,,,,,,,,,,,,,,,C6H5F,2.0,C2H3N,2.0,,,,,,,,,,,,,random +,aprotic-519-maxT-highconc,,volume,338.675,V+3,0.0480452137275526,,,,,,,,,,,,,,,F-,0.1441356411826579,,,,,,,,,,,,,,,C6H5F,2.0,C2H3N,2.0,,,,,,,,,,,,,random +,aprotic-520-minT-lowconc,,volume,294.0,Ca+2,0.0129175060227713,Y+3,0.0129175060227713,,,,,,,,,,,,,OH-,0.0645875301138567,,,,,,,,,,,,,,,C6H18N3OP,2.0,,,,,,,,,,,,,,,random +,aprotic-520-maxT-lowconc,,volume,479.75,Ca+2,0.0129175060227713,Y+3,0.0129175060227713,,,,,,,,,,,,,OH-,0.0645875301138567,,,,,,,,,,,,,,,C6H18N3OP,2.0,,,,,,,,,,,,,,,random +,aprotic-520-minT-highconc,,volume,294.0,Ca+2,0.0274544078443158,Y+3,0.0274544078443158,,,,,,,,,,,,,OH-,0.137272039221579,,,,,,,,,,,,,,,C6H18N3OP,2.0,,,,,,,,,,,,,,,random +,aprotic-520-maxT-highconc,,volume,479.75,Ca+2,0.0274544078443158,Y+3,0.0274544078443158,,,,,,,,,,,,,OH-,0.137272039221579,,,,,,,,,,,,,,,C6H18N3OP,2.0,,,,,,,,,,,,,,,random +,IL-521-minT-lowconc,,volume,300.0,Sr+2,0.0129175060227713,Co+2,0.0258350120455427,Cr+3,0.0129175060227713,,,,,,,,,,,O4P-3,0.038752518068314,,,,,,,,,,,,,,,C8H20NO+,3.0,F6P-,1.0,BF4-,1.0,C2H3O2-,1.0,,,,,,,,,random +,IL-521-maxT-lowconc,,volume,400.0,Sr+2,0.0129175060227713,Co+2,0.0258350120455427,Cr+3,0.0129175060227713,,,,,,,,,,,O4P-3,0.038752518068314,,,,,,,,,,,,,,,C8H20NO+,3.0,F6P-,1.0,BF4-,1.0,C2H3O2-,1.0,,,,,,,,,random +,IL-521-minT-highconc,,volume,300.0,Sr+2,0.0274544078443158,Co+2,0.0549088156886316,Cr+3,0.0274544078443158,,,,,,,,,,,O4P-3,0.0823632235329474,,,,,,,,,,,,,,,C8H20NO+,3.0,F6P-,1.0,BF4-,1.0,C2H3O2-,1.0,,,,,,,,,random +,IL-521-maxT-highconc,,volume,400.0,Sr+2,0.0274544078443158,Co+2,0.0549088156886316,Cr+3,0.0274544078443158,,,,,,,,,,,O4P-3,0.0823632235329474,,,,,,,,,,,,,,,C8H20NO+,3.0,F6P-,1.0,BF4-,1.0,C2H3O2-,1.0,,,,,,,,,random +,aprotic-522-minT-lowconc,,volume,248.10625,H4N+,0.0113028177699249,Pb+2,0.0113028177699249,Pt+2,0.0113028177699249,,,,,,,,,,,C4H6F3O2-,0.0452112710796997,C2H5O-,0.0113028177699249,,,,,,,,,,,,,C6H15N,1.0,C6H15O4P,2.0,C3H6O3,3.0,,,,,,,,,,,random +,aprotic-522-maxT-lowconc,,volume,384.275,H4N+,0.0113028177699249,Pb+2,0.0113028177699249,Pt+2,0.0113028177699249,,,,,,,,,,,C4H6F3O2-,0.0452112710796997,C2H5O-,0.0113028177699249,,,,,,,,,,,,,C6H15N,1.0,C6H15O4P,2.0,C3H6O3,3.0,,,,,,,,,,,random +,aprotic-522-minT-highconc,,volume,248.10625,H4N+,0.0240226068637763,Pb+2,0.0240226068637763,Pt+2,0.0240226068637763,,,,,,,,,,,C4H6F3O2-,0.0960904274551053,C2H5O-,0.0240226068637763,,,,,,,,,,,,,C6H15N,1.0,C6H15O4P,2.0,C3H6O3,3.0,,,,,,,,,,,random +,aprotic-522-maxT-highconc,,volume,384.275,H4N+,0.0240226068637763,Pb+2,0.0240226068637763,Pt+2,0.0240226068637763,,,,,,,,,,,C4H6F3O2-,0.0960904274551053,C2H5O-,0.0240226068637763,,,,,,,,,,,,,C6H15N,1.0,C6H15O4P,2.0,C3H6O3,3.0,,,,,,,,,,,random +,protic-523-minT-lowconc,,volume,188.685,Cr+3,0.0226056355398498,,,,,,,,,,,,,,,C4BO8-,0.0452112710796997,BH4-,0.0226056355398498,,,,,,,,,,,,,CH3OH,3.0,C3H8O,3.0,,,,,,,,,,,,,random +,protic-523-maxT-lowconc,,volume,329.31749999999994,Cr+3,0.0226056355398498,,,,,,,,,,,,,,,C4BO8-,0.0452112710796997,BH4-,0.0226056355398498,,,,,,,,,,,,,CH3OH,3.0,C3H8O,3.0,,,,,,,,,,,,,random +,protic-523-minT-highconc,,volume,188.685,Cr+3,0.0480452137275526,,,,,,,,,,,,,,,C4BO8-,0.0960904274551053,BH4-,0.0480452137275526,,,,,,,,,,,,,CH3OH,3.0,C3H8O,3.0,,,,,,,,,,,,,random +,protic-523-maxT-highconc,,volume,329.31749999999994,Cr+3,0.0480452137275526,,,,,,,,,,,,,,,C4BO8-,0.0960904274551053,BH4-,0.0480452137275526,,,,,,,,,,,,,CH3OH,3.0,C3H8O,3.0,,,,,,,,,,,,,random +,aprotic-524-minT-lowconc,,volume,297.36,In+3,0.0100469491288221,Co+2,0.0100469491288221,Ti+,0.0100469491288221,,,,,,,,,,,CF3O3S-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Br2,3.0,,,,,,,,,,,,,,,random +,aprotic-524-maxT-lowconc,,volume,385.7,In+3,0.0100469491288221,Co+2,0.0100469491288221,Ti+,0.0100469491288221,,,,,,,,,,,CF3O3S-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Br2,3.0,,,,,,,,,,,,,,,random +,aprotic-524-minT-highconc,,volume,297.36,In+3,0.0213534283233567,Co+2,0.0213534283233567,Ti+,0.0213534283233567,,,,,,,,,,,CF3O3S-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Br2,3.0,,,,,,,,,,,,,,,random +,aprotic-524-maxT-highconc,,volume,385.7,In+3,0.0213534283233567,Co+2,0.0213534283233567,Ti+,0.0213534283233567,,,,,,,,,,,CF3O3S-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Br2,3.0,,,,,,,,,,,,,,,random +,protic-525-minT-lowconc,,volume,234.15,Cu+,0.06028169477293299,,,,,,,,,,,,,,,O4S-2,0.030140847386466496,,,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-525-maxT-lowconc,,volume,355.3,Cu+,0.06028169477293299,,,,,,,,,,,,,,,O4S-2,0.030140847386466496,,,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-525-minT-highconc,,volume,234.15,Cu+,0.1281205699401404,,,,,,,,,,,,,,,O4S-2,0.0640602849700702,,,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-525-maxT-highconc,,volume,355.3,Cu+,0.1281205699401404,,,,,,,,,,,,,,,O4S-2,0.0640602849700702,,,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-526-minT-lowconc,,volume,184.17,In+3,0.0113028177699249,Ag+2,0.0113028177699249,Y+3,0.0113028177699249,,,,,,,,,,,C2H4O2-2,0.0339084533097748,F2NO4S2-,0.0113028177699249,C4H6F3O2-,0.0113028177699249,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-526-maxT-lowconc,,volume,320.815,In+3,0.0113028177699249,Ag+2,0.0113028177699249,Y+3,0.0113028177699249,,,,,,,,,,,C2H4O2-2,0.0339084533097748,F2NO4S2-,0.0113028177699249,C4H6F3O2-,0.0113028177699249,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-526-minT-highconc,,volume,184.17,In+3,0.0240226068637763,Ag+2,0.0240226068637763,Y+3,0.0240226068637763,,,,,,,,,,,C2H4O2-2,0.0720678205913289,F2NO4S2-,0.0240226068637763,C4H6F3O2-,0.0240226068637763,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-526-maxT-highconc,,volume,320.815,In+3,0.0240226068637763,Ag+2,0.0240226068637763,Y+3,0.0240226068637763,,,,,,,,,,,C2H4O2-2,0.0720678205913289,F2NO4S2-,0.0240226068637763,C4H6F3O2-,0.0240226068637763,,,,,,,,,,,CH3OH,3.0,,,,,,,,,,,,,,,random +,protic-527-minT-lowconc,,volume,314.65,Ba+2,0.0361690168637598,,,,,,,,,,,,,,,I-,0.0361690168637598,CO3-2,0.0180845084318799,,,,,,,,,,,,,H2O,1.0,C9H19NO,2.0,,,,,,,,,,,,,random +,protic-527-maxT-lowconc,,volume,422.75,Ba+2,0.0361690168637598,,,,,,,,,,,,,,,I-,0.0361690168637598,CO3-2,0.0180845084318799,,,,,,,,,,,,,H2O,1.0,C9H19NO,2.0,,,,,,,,,,,,,random +,protic-527-minT-highconc,,volume,314.65,Ba+2,0.0768723419640842,,,,,,,,,,,,,,,I-,0.0768723419640842,CO3-2,0.0384361709820421,,,,,,,,,,,,,H2O,1.0,C9H19NO,2.0,,,,,,,,,,,,,random +,protic-527-maxT-highconc,,volume,422.75,Ba+2,0.0768723419640842,,,,,,,,,,,,,,,I-,0.0768723419640842,CO3-2,0.0384361709820421,,,,,,,,,,,,,H2O,1.0,C9H19NO,2.0,,,,,,,,,,,,,random +,protic-528-minT-lowconc,,volume,286.65000000000003,Li+,0.0180845084318799,Zr+4,0.0180845084318799,,,,,,,,,,,,,Cl-,0.0180845084318799,CF3O3S-,0.0180845084318799,O4P-3,0.0180845084318799,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-528-maxT-lowconc,,volume,354.35,Li+,0.0180845084318799,Zr+4,0.0180845084318799,,,,,,,,,,,,,Cl-,0.0180845084318799,CF3O3S-,0.0180845084318799,O4P-3,0.0180845084318799,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-528-minT-highconc,,volume,286.65000000000003,Li+,0.0384361709820421,Zr+4,0.0384361709820421,,,,,,,,,,,,,Cl-,0.0384361709820421,CF3O3S-,0.0384361709820421,O4P-3,0.0384361709820421,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-528-maxT-highconc,,volume,354.35,Li+,0.0384361709820421,Zr+4,0.0384361709820421,,,,,,,,,,,,,Cl-,0.0384361709820421,CF3O3S-,0.0384361709820421,O4P-3,0.0384361709820421,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-529-minT-lowconc,,volume,193.2,O2V+,0.0376760592330831,Sr+2,0.0075352118466166,Ca+2,0.0075352118466166,,,,,,,,,,,CO3-2,0.0301408473864664,CHO3-,0.0075352118466166,,,,,,,,,,,,,C3H8O,1.0,,,,,,,,,,,,,,,random +,protic-529-maxT-lowconc,,volume,337.82,O2V+,0.0376760592330831,Sr+2,0.0075352118466166,Ca+2,0.0075352118466166,,,,,,,,,,,CO3-2,0.0301408473864664,CHO3-,0.0075352118466166,,,,,,,,,,,,,C3H8O,1.0,,,,,,,,,,,,,,,random +,protic-529-minT-highconc,,volume,193.2,O2V+,0.0800753562125877,Sr+2,0.0160150712425175,Ca+2,0.0160150712425175,,,,,,,,,,,CO3-2,0.0640602849700702,CHO3-,0.0160150712425175,,,,,,,,,,,,,C3H8O,1.0,,,,,,,,,,,,,,,random +,protic-529-maxT-highconc,,volume,337.82,O2V+,0.0800753562125877,Sr+2,0.0160150712425175,Ca+2,0.0160150712425175,,,,,,,,,,,CO3-2,0.0640602849700702,CHO3-,0.0160150712425175,,,,,,,,,,,,,C3H8O,1.0,,,,,,,,,,,,,,,random +,IL-530-minT-lowconc,,volume,300.0,Ti+,0.1808450843187994,,,,,,,,,,,,,,,Cl-,0.0904225421593995,C2F6NO4S2-,0.0904225421593995,,,,,,,,,,,,,C8H20NO+,1,C4H12NO+,1,AsF6-,2,,,,,,,,,,,random +,IL-530-maxT-lowconc,,volume,400.0,Ti+,0.1808450843187994,,,,,,,,,,,,,,,Cl-,0.0904225421593995,C2F6NO4S2-,0.0904225421593995,,,,,,,,,,,,,C8H20NO+,1,C4H12NO+,1,AsF6-,2,,,,,,,,,,,random +,IL-530-minT-highconc,,volume,300.0,Ti+,0.3843617098204221,,,,,,,,,,,,,,,Cl-,0.1921808549102106,C2F6NO4S2-,0.1921808549102106,,,,,,,,,,,,,C8H20NO+,1,C4H12NO+,1,AsF6-,2,,,,,,,,,,,random +,IL-530-maxT-highconc,,volume,400.0,Ti+,0.3843617098204221,,,,,,,,,,,,,,,Cl-,0.1921808549102106,C2F6NO4S2-,0.1921808549102106,,,,,,,,,,,,,C8H20NO+,1,C4H12NO+,1,AsF6-,2,,,,,,,,,,,random +,aprotic-531-minT-lowconc,,volume,246.75,Ni+2,0.0301408473864664,,,,,,,,,,,,,,,OH-,0.0602816947729329,,,,,,,,,,,,,,,C4H5F3O2,1.0,,,,,,,,,,,,,,,random +,aprotic-531-maxT-lowconc,,volume,332.5,Ni+2,0.0301408473864664,,,,,,,,,,,,,,,OH-,0.0602816947729329,,,,,,,,,,,,,,,C4H5F3O2,1.0,,,,,,,,,,,,,,,random +,aprotic-531-minT-highconc,,volume,246.75,Ni+2,0.0640602849700702,,,,,,,,,,,,,,,OH-,0.1281205699401404,,,,,,,,,,,,,,,C4H5F3O2,1.0,,,,,,,,,,,,,,,random +,aprotic-531-maxT-highconc,,volume,332.5,Ni+2,0.0640602849700702,,,,,,,,,,,,,,,OH-,0.1281205699401404,,,,,,,,,,,,,,,C4H5F3O2,1.0,,,,,,,,,,,,,,,random +,protic-532-minT-lowconc,,volume,368.025,Al+3,0.0226056355398498,,,,,,,,,,,,,,,I-,0.0678169066195496,,,,,,,,,,,,,,,C3H8O,1.0,CH4N2O,3.0,,,,,,,,,,,,,random +,protic-532-maxT-lowconc,,volume,407.2175,Al+3,0.0226056355398498,,,,,,,,,,,,,,,I-,0.0678169066195496,,,,,,,,,,,,,,,C3H8O,1.0,CH4N2O,3.0,,,,,,,,,,,,,random +,protic-532-minT-highconc,,volume,368.025,Al+3,0.0480452137275526,,,,,,,,,,,,,,,I-,0.1441356411826579,,,,,,,,,,,,,,,C3H8O,1.0,CH4N2O,3.0,,,,,,,,,,,,,random +,protic-532-maxT-highconc,,volume,407.2175,Al+3,0.0480452137275526,,,,,,,,,,,,,,,I-,0.1441356411826579,,,,,,,,,,,,,,,C3H8O,1.0,CH4N2O,3.0,,,,,,,,,,,,,random +,protic-533-minT-lowconc,,volume,300.8775,Cd+2,0.0129175060227713,V+3,0.0129175060227713,,,,,,,,,,,,,C2H3O2-,0.0645875301138567,,,,,,,,,,,,,,,C2H6O2,2.0,C9H19NO,2.0,,,,,,,,,,,,,random +,protic-533-maxT-lowconc,,volume,451.8675,Cd+2,0.0129175060227713,V+3,0.0129175060227713,,,,,,,,,,,,,C2H3O2-,0.0645875301138567,,,,,,,,,,,,,,,C2H6O2,2.0,C9H19NO,2.0,,,,,,,,,,,,,random +,protic-533-minT-highconc,,volume,300.8775,Cd+2,0.0274544078443158,V+3,0.0274544078443158,,,,,,,,,,,,,C2H3O2-,0.137272039221579,,,,,,,,,,,,,,,C2H6O2,2.0,C9H19NO,2.0,,,,,,,,,,,,,random +,protic-533-maxT-highconc,,volume,451.8675,Cd+2,0.0274544078443158,V+3,0.0274544078443158,,,,,,,,,,,,,C2H3O2-,0.137272039221579,,,,,,,,,,,,,,,C2H6O2,2.0,C9H19NO,2.0,,,,,,,,,,,,,random +,aq-534-minT-lowconc,,volume,286.65000000000003,O2V+,0.0452112710796997,,,,,,,,,,,,,,,F2O2P-,0.0452112710796997,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-534-maxT-lowconc,,volume,354.35,O2V+,0.0452112710796997,,,,,,,,,,,,,,,F2O2P-,0.0452112710796997,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-534-minT-highconc,,volume,286.65000000000003,O2V+,0.0960904274551053,,,,,,,,,,,,,,,F2O2P-,0.0960904274551053,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-534-maxT-highconc,,volume,354.35,O2V+,0.0960904274551053,,,,,,,,,,,,,,,F2O2P-,0.0960904274551053,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-535-minT-lowconc,,volume,426.3,Fe+2,0.0322937650569283,,,,,,,,,,,,,,,CF3O3S-,0.0322937650569283,O4S-2,0.0064587530113856,F2NO4S2-,0.019376259034157,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-535-maxT-lowconc,,volume,430.35,Fe+2,0.0322937650569283,,,,,,,,,,,,,,,CF3O3S-,0.0322937650569283,O4S-2,0.0064587530113856,F2NO4S2-,0.019376259034157,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-535-minT-highconc,,volume,426.3,Fe+2,0.0686360196107895,,,,,,,,,,,,,,,CF3O3S-,0.0686360196107895,O4S-2,0.0137272039221579,F2NO4S2-,0.0411816117664737,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-535-maxT-highconc,,volume,430.35,Fe+2,0.0686360196107895,,,,,,,,,,,,,,,CF3O3S-,0.0686360196107895,O4S-2,0.0137272039221579,F2NO4S2-,0.0411816117664737,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,MS-536-minT,,number,1000.0,Zr+4,1.0,,,,,,,,,,,,,,,CO3-2,1.0,Cl-,1.0,NO3-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-536-maxT,,number,1300.0,Zr+4,1.0,,,,,,,,,,,,,,,CO3-2,1.0,Cl-,1.0,NO3-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-537-minT-lowconc,,volume,222.6,Pt+2,0.0301408473864664,,,,,,,,,,,,,,,Cl-,0.0301408473864664,ClO4-,0.0301408473864664,,,,,,,,,,,,,C3H7NO-methyl,3.0,,,,,,,,,,,,,,,random +,aprotic-537-maxT-lowconc,,volume,404.7,Pt+2,0.0301408473864664,,,,,,,,,,,,,,,Cl-,0.0301408473864664,ClO4-,0.0301408473864664,,,,,,,,,,,,,C3H7NO-methyl,3.0,,,,,,,,,,,,,,,random +,aprotic-537-minT-highconc,,volume,222.6,Pt+2,0.0640602849700702,,,,,,,,,,,,,,,Cl-,0.0640602849700702,ClO4-,0.0640602849700702,,,,,,,,,,,,,C3H7NO-methyl,3.0,,,,,,,,,,,,,,,random +,aprotic-537-maxT-highconc,,volume,404.7,Pt+2,0.0640602849700702,,,,,,,,,,,,,,,Cl-,0.0640602849700702,ClO4-,0.0640602849700702,,,,,,,,,,,,,C3H7NO-methyl,3.0,,,,,,,,,,,,,,,random +,protic-538-minT-lowconc,,volume,228.6375,Tl+3,0.0258350120455427,,,,,,,,,,,,,,,C9H18NO-,0.038752518068314,C6H2O4-2,0.0129175060227713,OH-,0.0129175060227713,,,,,,,,,,,CH3OH,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-538-maxT-lowconc,,volume,383.8,Tl+3,0.0258350120455427,,,,,,,,,,,,,,,C9H18NO-,0.038752518068314,C6H2O4-2,0.0129175060227713,OH-,0.0129175060227713,,,,,,,,,,,CH3OH,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-538-minT-highconc,,volume,228.6375,Tl+3,0.0549088156886316,,,,,,,,,,,,,,,C9H18NO-,0.0823632235329474,C6H2O4-2,0.0274544078443158,OH-,0.0274544078443158,,,,,,,,,,,CH3OH,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-538-maxT-highconc,,volume,383.8,Tl+3,0.0549088156886316,,,,,,,,,,,,,,,C9H18NO-,0.0823632235329474,C6H2O4-2,0.0274544078443158,OH-,0.0274544078443158,,,,,,,,,,,CH3OH,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,IL-539-minT-lowconc,,volume,300.0,Sn+2,0.0180845084318799,V+2,0.0180845084318799,,,,,,,,,,,,,C2H5O-,0.0361690168637598,O4S-2,0.0180845084318799,,,,,,,,,,,,,C12H14N2+2,1.0,C9H20N+piper,1.0,F2NO4S2-,3.0,,,,,,,,,,,random +,IL-539-maxT-lowconc,,volume,400.0,Sn+2,0.0180845084318799,V+2,0.0180845084318799,,,,,,,,,,,,,C2H5O-,0.0361690168637598,O4S-2,0.0180845084318799,,,,,,,,,,,,,C12H14N2+2,1.0,C9H20N+piper,1.0,F2NO4S2-,3.0,,,,,,,,,,,random +,IL-539-minT-highconc,,volume,300.0,Sn+2,0.0384361709820421,V+2,0.0384361709820421,,,,,,,,,,,,,C2H5O-,0.0768723419640842,O4S-2,0.0384361709820421,,,,,,,,,,,,,C12H14N2+2,1.0,C9H20N+piper,1.0,F2NO4S2-,3.0,,,,,,,,,,,random +,IL-539-maxT-highconc,,volume,400.0,Sn+2,0.0384361709820421,V+2,0.0384361709820421,,,,,,,,,,,,,C2H5O-,0.0768723419640842,O4S-2,0.0384361709820421,,,,,,,,,,,,,C12H14N2+2,1.0,C9H20N+piper,1.0,F2NO4S2-,3.0,,,,,,,,,,,random +,IL-540-minT-lowconc,,volume,300.0,Cu+2,0.0904225421593995,,,,,,,,,,,,,,,Br-,0.1808450843187993,,,,,,,,,,,,,,,C3H8NO+,1,C5H14NO+,1,C11H24N+,1,F6P-,3,,,,,,,,,random +,IL-540-maxT-lowconc,,volume,400.0,Cu+2,0.0904225421593995,,,,,,,,,,,,,,,Br-,0.1808450843187993,,,,,,,,,,,,,,,C3H8NO+,1,C5H14NO+,1,C11H24N+,1,F6P-,3,,,,,,,,,random +,IL-540-minT-highconc,,volume,300.0,Cu+2,0.1921808549102106,,,,,,,,,,,,,,,Br-,0.38436170982042195,,,,,,,,,,,,,,,C3H8NO+,1,C5H14NO+,1,C11H24N+,1,F6P-,3,,,,,,,,,random +,IL-540-maxT-highconc,,volume,400.0,Cu+2,0.1921808549102106,,,,,,,,,,,,,,,Br-,0.38436170982042195,,,,,,,,,,,,,,,C3H8NO+,1,C5H14NO+,1,C11H24N+,1,F6P-,3,,,,,,,,,random +,protic-541-minT-lowconc,,volume,239.4,Cu+2,0.0129175060227713,Ag+2,0.0129175060227713,Mn+2,0.0129175060227713,,,,,,,,,,,CO3-2,0.0129175060227713,ClO4-,0.0258350120455427,C6H2O4-2,0.0129175060227713,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-541-maxT-lowconc,,volume,371.45,Cu+2,0.0129175060227713,Ag+2,0.0129175060227713,Mn+2,0.0129175060227713,,,,,,,,,,,CO3-2,0.0129175060227713,ClO4-,0.0258350120455427,C6H2O4-2,0.0129175060227713,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-541-minT-highconc,,volume,239.4,Cu+2,0.0274544078443158,Ag+2,0.0274544078443158,Mn+2,0.0274544078443158,,,,,,,,,,,CO3-2,0.0274544078443158,ClO4-,0.0549088156886316,C6H2O4-2,0.0274544078443158,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-541-maxT-highconc,,volume,371.45,Cu+2,0.0274544078443158,Ag+2,0.0274544078443158,Mn+2,0.0274544078443158,,,,,,,,,,,CO3-2,0.0274544078443158,ClO4-,0.0549088156886316,C6H2O4-2,0.0274544078443158,,,,,,,,,,,C4H11NO,3.0,,,,,,,,,,,,,,,random +,protic-542-minT-lowconc,,volume,280.49,Be+2,0.0150704236932332,K+,0.0150704236932332,In+3,0.0150704236932332,,,,,,,,,,,C2H5O-,0.0150704236932332,C2H4O2-2,0.0150704236932332,O4P-3,0.0150704236932332,,,,,,,,,,,C9H19NO,2.0,CH3OH,1.0,,,,,,,,,,,,,random +,protic-542-maxT-lowconc,,volume,411.5716666666666,Be+2,0.0150704236932332,K+,0.0150704236932332,In+3,0.0150704236932332,,,,,,,,,,,C2H5O-,0.0150704236932332,C2H4O2-2,0.0150704236932332,O4P-3,0.0150704236932332,,,,,,,,,,,C9H19NO,2.0,CH3OH,1.0,,,,,,,,,,,,,random +,protic-542-minT-highconc,,volume,280.49,Be+2,0.0320301424850351,K+,0.0320301424850351,In+3,0.0320301424850351,,,,,,,,,,,C2H5O-,0.0320301424850351,C2H4O2-2,0.0320301424850351,O4P-3,0.0320301424850351,,,,,,,,,,,C9H19NO,2.0,CH3OH,1.0,,,,,,,,,,,,,random +,protic-542-maxT-highconc,,volume,411.5716666666666,Be+2,0.0320301424850351,K+,0.0320301424850351,In+3,0.0320301424850351,,,,,,,,,,,C2H5O-,0.0320301424850351,C2H4O2-2,0.0320301424850351,O4P-3,0.0320301424850351,,,,,,,,,,,C9H19NO,2.0,CH3OH,1.0,,,,,,,,,,,,,random +,protic-543-minT-lowconc,,volume,263.36625000000004,Hf+4,0.0100469491288221,In+3,0.0100469491288221,,,,,,,,,,,,,F-,0.0703286439017551,,,,,,,,,,,,,,,C4H11NO,1.0,C2H6O2,3.0,,,,,,,,,,,,,random +,protic-543-maxT-lowconc,,volume,423.91375,Hf+4,0.0100469491288221,In+3,0.0100469491288221,,,,,,,,,,,,,F-,0.0703286439017551,,,,,,,,,,,,,,,C4H11NO,1.0,C2H6O2,3.0,,,,,,,,,,,,,random +,protic-543-minT-highconc,,volume,263.36625000000004,Hf+4,0.0213534283233567,In+3,0.0213534283233567,,,,,,,,,,,,,F-,0.1494739982634971,,,,,,,,,,,,,,,C4H11NO,1.0,C2H6O2,3.0,,,,,,,,,,,,,random +,protic-543-maxT-highconc,,volume,423.91375,Hf+4,0.0213534283233567,In+3,0.0213534283233567,,,,,,,,,,,,,F-,0.1494739982634971,,,,,,,,,,,,,,,C4H11NO,1.0,C2H6O2,3.0,,,,,,,,,,,,,random +,aprotic-544-minT-lowconc,,volume,271.95,Cr+2,0.0180845084318799,H4N+,0.0180845084318799,,,,,,,,,,,,,C3H7O-,0.0361690168637598,BF4-,0.0180845084318799,,,,,,,,,,,,,C4H8O3,3.0,,,,,,,,,,,,,,,random +,aprotic-544-maxT-lowconc,,volume,361.0,Cr+2,0.0180845084318799,H4N+,0.0180845084318799,,,,,,,,,,,,,C3H7O-,0.0361690168637598,BF4-,0.0180845084318799,,,,,,,,,,,,,C4H8O3,3.0,,,,,,,,,,,,,,,random +,aprotic-544-minT-highconc,,volume,271.95,Cr+2,0.0384361709820421,H4N+,0.0384361709820421,,,,,,,,,,,,,C3H7O-,0.0768723419640842,BF4-,0.0384361709820421,,,,,,,,,,,,,C4H8O3,3.0,,,,,,,,,,,,,,,random +,aprotic-544-maxT-highconc,,volume,361.0,Cr+2,0.0384361709820421,H4N+,0.0384361709820421,,,,,,,,,,,,,C3H7O-,0.0768723419640842,BF4-,0.0384361709820421,,,,,,,,,,,,,C4H8O3,3.0,,,,,,,,,,,,,,,random +,aprotic-545-minT-lowconc,,volume,173.11,Na+,0.0180845084318799,Sn+2,0.0180845084318799,,,,,,,,,,,,,BH4-,0.0361690168637598,AsF6-,0.0180845084318799,,,,,,,,,,,,,C6H15N,2.0,C3H6O,1.0,,,,,,,,,,,,,random +,aprotic-545-maxT-lowconc,,volume,333.45,Na+,0.0180845084318799,Sn+2,0.0180845084318799,,,,,,,,,,,,,BH4-,0.0361690168637598,AsF6-,0.0180845084318799,,,,,,,,,,,,,C6H15N,2.0,C3H6O,1.0,,,,,,,,,,,,,random +,aprotic-545-minT-highconc,,volume,173.11,Na+,0.0384361709820421,Sn+2,0.0384361709820421,,,,,,,,,,,,,BH4-,0.0768723419640842,AsF6-,0.0384361709820421,,,,,,,,,,,,,C6H15N,2.0,C3H6O,1.0,,,,,,,,,,,,,random +,aprotic-545-maxT-highconc,,volume,333.45,Na+,0.0384361709820421,Sn+2,0.0384361709820421,,,,,,,,,,,,,BH4-,0.0768723419640842,AsF6-,0.0384361709820421,,,,,,,,,,,,,C6H15N,2.0,C3H6O,1.0,,,,,,,,,,,,,random +,aq-546-minT-lowconc,,volume,286.65000000000003,Na+,0.0056514088849624,Fe+2,0.0282570444248123,,,,,,,,,,,,,ClO4-,0.0282570444248123,F-,0.0226056355398498,CO3-2,0.0056514088849624,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-546-maxT-lowconc,,volume,354.35,Na+,0.0056514088849624,Fe+2,0.0282570444248123,,,,,,,,,,,,,ClO4-,0.0282570444248123,F-,0.0226056355398498,CO3-2,0.0056514088849624,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-546-minT-highconc,,volume,286.65000000000003,Na+,0.0120113034318881,Fe+2,0.0600565171594408,,,,,,,,,,,,,ClO4-,0.0600565171594408,F-,0.0480452137275526,CO3-2,0.0120113034318881,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-546-maxT-highconc,,volume,354.35,Na+,0.0120113034318881,Fe+2,0.0600565171594408,,,,,,,,,,,,,ClO4-,0.0600565171594408,F-,0.0480452137275526,CO3-2,0.0120113034318881,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,IL-547-minT-lowconc,,volume,300.0,Ba+2,0.0301408473864664,,,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,C9H20N+pyro,1.0,C9H18NO+,1.0,BF4-,1.0,F6P-,1.0,,,,,,,,,random +,IL-547-maxT-lowconc,,volume,400.0,Ba+2,0.0301408473864664,,,,,,,,,,,,,,,CHO3-,0.0602816947729329,,,,,,,,,,,,,,,C9H20N+pyro,1.0,C9H18NO+,1.0,BF4-,1.0,F6P-,1.0,,,,,,,,,random +,IL-547-minT-highconc,,volume,300.0,Ba+2,0.0640602849700702,,,,,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,C9H20N+pyro,1.0,C9H18NO+,1.0,BF4-,1.0,F6P-,1.0,,,,,,,,,random +,IL-547-maxT-highconc,,volume,400.0,Ba+2,0.0640602849700702,,,,,,,,,,,,,,,CHO3-,0.1281205699401404,,,,,,,,,,,,,,,C9H20N+pyro,1.0,C9H18NO+,1.0,BF4-,1.0,F6P-,1.0,,,,,,,,,random +,protic-548-minT-lowconc,,volume,260.925,Cs+,0.0150704236932332,Na+,0.0150704236932332,Ti+,0.0150704236932332,,,,,,,,,,,C4BO8-,0.0452112710796997,,,,,,,,,,,,,,,C3H8O,2.0,C9H19NO,2.0,,,,,,,,,,,,,random +,protic-548-maxT-lowconc,,volume,397.385,Cs+,0.0150704236932332,Na+,0.0150704236932332,Ti+,0.0150704236932332,,,,,,,,,,,C4BO8-,0.0452112710796997,,,,,,,,,,,,,,,C3H8O,2.0,C9H19NO,2.0,,,,,,,,,,,,,random +,protic-548-minT-highconc,,volume,260.925,Cs+,0.0320301424850351,Na+,0.0320301424850351,Ti+,0.0320301424850351,,,,,,,,,,,C4BO8-,0.0960904274551053,,,,,,,,,,,,,,,C3H8O,2.0,C9H19NO,2.0,,,,,,,,,,,,,random +,protic-548-maxT-highconc,,volume,397.385,Cs+,0.0320301424850351,Na+,0.0320301424850351,Ti+,0.0320301424850351,,,,,,,,,,,C4BO8-,0.0960904274551053,,,,,,,,,,,,,,,C3H8O,2.0,C9H19NO,2.0,,,,,,,,,,,,,random +,IL-549-minT-lowconc,,volume,300.0,Cu+2,0.0904225421593995,Mg+2,0.0904225421593995,,,,,,,,,,,,,F2O2P-,0.3616901686375986,,,,,,,,,,,,,,,C5H14NO+,1,C4H12NO+,1,C8H18N+,1,NO3-,3,,,,,,,,,random +,IL-549-maxT-lowconc,,volume,400.0,Cu+2,0.0904225421593995,Mg+2,0.0904225421593995,,,,,,,,,,,,,F2O2P-,0.3616901686375986,,,,,,,,,,,,,,,C5H14NO+,1,C4H12NO+,1,C8H18N+,1,NO3-,3,,,,,,,,,random +,IL-549-minT-highconc,,volume,300.0,Cu+2,0.1921808549102106,Mg+2,0.1921808549102106,,,,,,,,,,,,,F2O2P-,0.7687234196408439,,,,,,,,,,,,,,,C5H14NO+,1,C4H12NO+,1,C8H18N+,1,NO3-,3,,,,,,,,,random +,IL-549-maxT-highconc,,volume,400.0,Cu+2,0.1921808549102106,Mg+2,0.1921808549102106,,,,,,,,,,,,,F2O2P-,0.7687234196408439,,,,,,,,,,,,,,,C5H14NO+,1,C4H12NO+,1,C8H18N+,1,NO3-,3,,,,,,,,,random +,protic-550-minT-lowconc,,volume,172.69,Cs+,0.0452112710796997,Co+2,0.0113028177699249,,,,,,,,,,,,,CO3-2,0.0339084533097748,,,,,,,,,,,,,,,C2H6O,2.0,CH3OH,1.0,,,,,,,,,,,,,random +,protic-550-maxT-lowconc,,volume,329.2383333333333,Cs+,0.0452112710796997,Co+2,0.0113028177699249,,,,,,,,,,,,,CO3-2,0.0339084533097748,,,,,,,,,,,,,,,C2H6O,2.0,CH3OH,1.0,,,,,,,,,,,,,random +,protic-550-minT-highconc,,volume,172.69,Cs+,0.0960904274551053,Co+2,0.0240226068637763,,,,,,,,,,,,,CO3-2,0.0720678205913289,,,,,,,,,,,,,,,C2H6O,2.0,CH3OH,1.0,,,,,,,,,,,,,random +,protic-550-maxT-highconc,,volume,329.2383333333333,Cs+,0.0960904274551053,Co+2,0.0240226068637763,,,,,,,,,,,,,CO3-2,0.0720678205913289,,,,,,,,,,,,,,,C2H6O,2.0,CH3OH,1.0,,,,,,,,,,,,,random +,protic-551-minT-lowconc,,volume,228.27,Li+,0.0452112710796997,,,,,,,,,,,,,,,BF4-,0.0452112710796997,,,,,,,,,,,,,,,C2H6O,2.0,H2O,2.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-551-maxT-lowconc,,volume,346.18,Li+,0.0452112710796997,,,,,,,,,,,,,,,BF4-,0.0452112710796997,,,,,,,,,,,,,,,C2H6O,2.0,H2O,2.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-551-minT-highconc,,volume,228.27,Li+,0.0960904274551053,,,,,,,,,,,,,,,BF4-,0.0960904274551053,,,,,,,,,,,,,,,C2H6O,2.0,H2O,2.0,C4H11NO,1.0,,,,,,,,,,,random +,protic-551-maxT-highconc,,volume,346.18,Li+,0.0960904274551053,,,,,,,,,,,,,,,BF4-,0.0960904274551053,,,,,,,,,,,,,,,C2H6O,2.0,H2O,2.0,C4H11NO,1.0,,,,,,,,,,,random +,aprotic-552-minT-lowconc,,volume,256.2,Cr+2,0.0150704236932332,Co+2,0.0150704236932332,,,,,,,,,,,,,ClO4-,0.0452112710796997,BH4-,0.0150704236932332,,,,,,,,,,,,,CH3NO2,1.0,,,,,,,,,,,,,,,random +,aprotic-552-maxT-lowconc,,volume,355.48999999999995,Cr+2,0.0150704236932332,Co+2,0.0150704236932332,,,,,,,,,,,,,ClO4-,0.0452112710796997,BH4-,0.0150704236932332,,,,,,,,,,,,,CH3NO2,1.0,,,,,,,,,,,,,,,random +,aprotic-552-minT-highconc,,volume,256.2,Cr+2,0.0320301424850351,Co+2,0.0320301424850351,,,,,,,,,,,,,ClO4-,0.0960904274551053,BH4-,0.0320301424850351,,,,,,,,,,,,,CH3NO2,1.0,,,,,,,,,,,,,,,random +,aprotic-552-maxT-highconc,,volume,355.48999999999995,Cr+2,0.0320301424850351,Co+2,0.0320301424850351,,,,,,,,,,,,,ClO4-,0.0960904274551053,BH4-,0.0320301424850351,,,,,,,,,,,,,CH3NO2,1.0,,,,,,,,,,,,,,,random +,aq-553-minT-lowconc,,volume,286.65000000000003,Cr+3,0.0226056355398498,,,,,,,,,,,,,,,AsF6-,0.0678169066195496,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-553-maxT-lowconc,,volume,354.35,Cr+3,0.0226056355398498,,,,,,,,,,,,,,,AsF6-,0.0678169066195496,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-553-minT-highconc,,volume,286.65000000000003,Cr+3,0.0480452137275526,,,,,,,,,,,,,,,AsF6-,0.1441356411826579,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-553-maxT-highconc,,volume,354.35,Cr+3,0.0480452137275526,,,,,,,,,,,,,,,AsF6-,0.1441356411826579,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,MS-554-minT,,number,1000.0,Cd+2,2.0,,,,,,,,,,,,,,,NO3-,2.0,Br-,1.0,I-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-554-maxT,,number,1300.0,Cd+2,2.0,,,,,,,,,,,,,,,NO3-,2.0,Br-,1.0,I-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-555-minT,,number,1000.0,Cr+3,1.0,Hf+4,1.0,,,,,,,,,,,,,Br-,7.000000000000001,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-555-maxT,,number,1300.0,Cr+3,1.0,Hf+4,1.0,,,,,,,,,,,,,Br-,7.000000000000001,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,IL-556-minT-lowconc,,volume,300.0,Ba+2,0.0301408473864664,,,,,,,,,,,,,,,AsF6-,0.0602816947729329,,,,,,,,,,,,,,,C5H14NO+,1.0,C6H11N2+,1.0,C16H36P+,1.0,F6P-,3.0,,,,,,,,,random +,IL-556-maxT-lowconc,,volume,400.0,Ba+2,0.0301408473864664,,,,,,,,,,,,,,,AsF6-,0.0602816947729329,,,,,,,,,,,,,,,C5H14NO+,1.0,C6H11N2+,1.0,C16H36P+,1.0,F6P-,3.0,,,,,,,,,random +,IL-556-minT-highconc,,volume,300.0,Ba+2,0.0640602849700702,,,,,,,,,,,,,,,AsF6-,0.1281205699401404,,,,,,,,,,,,,,,C5H14NO+,1.0,C6H11N2+,1.0,C16H36P+,1.0,F6P-,3.0,,,,,,,,,random +,IL-556-maxT-highconc,,volume,400.0,Ba+2,0.0640602849700702,,,,,,,,,,,,,,,AsF6-,0.1281205699401404,,,,,,,,,,,,,,,C5H14NO+,1.0,C6H11N2+,1.0,C16H36P+,1.0,F6P-,3.0,,,,,,,,,random +,aprotic-557-minT-lowconc,,volume,256.39250000000004,Ag+,0.0226056355398498,Pd+2,0.0226056355398498,,,,,,,,,,,,,C2H4O2-2,0.0226056355398498,BH4-,0.0226056355398498,,,,,,,,,,,,,C4H7N,2.0,C2H6OS,1.0,C2H4Br2,3.0,,,,,,,,,,,random +,aprotic-557-maxT-lowconc,,volume,389.8166666666666,Ag+,0.0226056355398498,Pd+2,0.0226056355398498,,,,,,,,,,,,,C2H4O2-2,0.0226056355398498,BH4-,0.0226056355398498,,,,,,,,,,,,,C4H7N,2.0,C2H6OS,1.0,C2H4Br2,3.0,,,,,,,,,,,random +,aprotic-557-minT-highconc,,volume,256.39250000000004,Ag+,0.0480452137275526,Pd+2,0.0480452137275526,,,,,,,,,,,,,C2H4O2-2,0.0480452137275526,BH4-,0.0480452137275526,,,,,,,,,,,,,C4H7N,2.0,C2H6OS,1.0,C2H4Br2,3.0,,,,,,,,,,,random +,aprotic-557-maxT-highconc,,volume,389.8166666666666,Ag+,0.0480452137275526,Pd+2,0.0480452137275526,,,,,,,,,,,,,C2H4O2-2,0.0480452137275526,BH4-,0.0480452137275526,,,,,,,,,,,,,C4H7N,2.0,C2H6OS,1.0,C2H4Br2,3.0,,,,,,,,,,,random +,MS-558-minT,,number,1000.0,Tl+3,1.0,,,,,,,,,,,,,,,NO3-,1.0,ClO4-,1.0,Cl-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-558-maxT,,number,1300.0,Tl+3,1.0,,,,,,,,,,,,,,,NO3-,1.0,ClO4-,1.0,Cl-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-559-minT,,number,1000.0,Ag+,2.0,,,,,,,,,,,,,,,CO3-2,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-559-maxT,,number,1300.0,Ag+,2.0,,,,,,,,,,,,,,,CO3-2,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,protic-560-minT-lowconc,,volume,166.95000000000002,Fe+2,0.0301408473864664,,,,,,,,,,,,,,,OH-,0.0301408473864664,Br-,0.0301408473864664,,,,,,,,,,,,,C2H6O,3.0,,,,,,,,,,,,,,,random +,protic-560-maxT-lowconc,,volume,333.45,Fe+2,0.0301408473864664,,,,,,,,,,,,,,,OH-,0.0301408473864664,Br-,0.0301408473864664,,,,,,,,,,,,,C2H6O,3.0,,,,,,,,,,,,,,,random +,protic-560-minT-highconc,,volume,166.95000000000002,Fe+2,0.0640602849700702,,,,,,,,,,,,,,,OH-,0.0640602849700702,Br-,0.0640602849700702,,,,,,,,,,,,,C2H6O,3.0,,,,,,,,,,,,,,,random +,protic-560-maxT-highconc,,volume,333.45,Fe+2,0.0640602849700702,,,,,,,,,,,,,,,OH-,0.0640602849700702,Br-,0.0640602849700702,,,,,,,,,,,,,C2H6O,3.0,,,,,,,,,,,,,,,random +,aprotic-561-minT-lowconc,,volume,204.66600000000005,Ti+,0.0226056355398498,Be+2,0.0226056355398498,,,,,,,,,,,,,CO3-2,0.0226056355398498,AsF6-,0.0226056355398498,,,,,,,,,,,,,CH3OH,3.0,C4H6O3,2.0,,,,,,,,,,,,,random +,aprotic-561-maxT-lowconc,,volume,388.189,Ti+,0.0226056355398498,Be+2,0.0226056355398498,,,,,,,,,,,,,CO3-2,0.0226056355398498,AsF6-,0.0226056355398498,,,,,,,,,,,,,CH3OH,3.0,C4H6O3,2.0,,,,,,,,,,,,,random +,aprotic-561-minT-highconc,,volume,204.66600000000005,Ti+,0.0480452137275526,Be+2,0.0480452137275526,,,,,,,,,,,,,CO3-2,0.0480452137275526,AsF6-,0.0480452137275526,,,,,,,,,,,,,CH3OH,3.0,C4H6O3,2.0,,,,,,,,,,,,,random +,aprotic-561-maxT-highconc,,volume,388.189,Ti+,0.0480452137275526,Be+2,0.0480452137275526,,,,,,,,,,,,,CO3-2,0.0480452137275526,AsF6-,0.0480452137275526,,,,,,,,,,,,,CH3OH,3.0,C4H6O3,2.0,,,,,,,,,,,,,random +,aq-562-minT-lowconc,,volume,286.65000000000003,Ba+2,0.0113028177699249,Pd+2,0.0113028177699249,Na+,0.0113028177699249,,,,,,,,,,,C9H18NO-,0.0565140888496246,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-562-maxT-lowconc,,volume,354.35,Ba+2,0.0113028177699249,Pd+2,0.0113028177699249,Na+,0.0113028177699249,,,,,,,,,,,C9H18NO-,0.0565140888496246,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-562-minT-highconc,,volume,286.65000000000003,Ba+2,0.0240226068637763,Pd+2,0.0240226068637763,Na+,0.0240226068637763,,,,,,,,,,,C9H18NO-,0.1201130343188816,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-562-maxT-highconc,,volume,354.35,Ba+2,0.0240226068637763,Pd+2,0.0240226068637763,Na+,0.0240226068637763,,,,,,,,,,,C9H18NO-,0.1201130343188816,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,MS-563-minT,,number,1000.0,Hg+2,1.0,Ca+2,1.0,,,,,,,,,,,,,O4P-3,1.0,I-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-563-maxT,,number,1300.0,Hg+2,1.0,Ca+2,1.0,,,,,,,,,,,,,O4P-3,1.0,I-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-564-minT-lowconc,,volume,244.104,Mg+2,0.0180845084318799,Cu+2,0.0180845084318799,,,,,,,,,,,,,O4S-2,0.0180845084318799,CH3O-,0.0361690168637598,,,,,,,,,,,,,C4H6O3,2.0,C2H4Cl2-ethane,3.0,,,,,,,,,,,,,random +,aprotic-564-maxT-lowconc,,volume,398.62,Mg+2,0.0180845084318799,Cu+2,0.0180845084318799,,,,,,,,,,,,,O4S-2,0.0180845084318799,CH3O-,0.0361690168637598,,,,,,,,,,,,,C4H6O3,2.0,C2H4Cl2-ethane,3.0,,,,,,,,,,,,,random +,aprotic-564-minT-highconc,,volume,244.104,Mg+2,0.0384361709820421,Cu+2,0.0384361709820421,,,,,,,,,,,,,O4S-2,0.0384361709820421,CH3O-,0.0768723419640842,,,,,,,,,,,,,C4H6O3,2.0,C2H4Cl2-ethane,3.0,,,,,,,,,,,,,random +,aprotic-564-maxT-highconc,,volume,398.62,Mg+2,0.0384361709820421,Cu+2,0.0384361709820421,,,,,,,,,,,,,O4S-2,0.0384361709820421,CH3O-,0.0768723419640842,,,,,,,,,,,,,C4H6O3,2.0,C2H4Cl2-ethane,3.0,,,,,,,,,,,,,random +,protic-565-minT-lowconc,,volume,262.54200000000003,Rb+,0.0180845084318799,Sn+2,0.0180845084318799,,,,,,,,,,,,,BF4-,0.0542535252956397,,,,,,,,,,,,,,,H2O,2.0,C2H6O2,2.0,C3H8O,1.0,,,,,,,,,,,random +,protic-565-maxT-lowconc,,volume,388.018,Rb+,0.0180845084318799,Sn+2,0.0180845084318799,,,,,,,,,,,,,BF4-,0.0542535252956397,,,,,,,,,,,,,,,H2O,2.0,C2H6O2,2.0,C3H8O,1.0,,,,,,,,,,,random +,protic-565-minT-highconc,,volume,262.54200000000003,Rb+,0.0384361709820421,Sn+2,0.0384361709820421,,,,,,,,,,,,,BF4-,0.1153085129461263,,,,,,,,,,,,,,,H2O,2.0,C2H6O2,2.0,C3H8O,1.0,,,,,,,,,,,random +,protic-565-maxT-highconc,,volume,388.018,Rb+,0.0384361709820421,Sn+2,0.0384361709820421,,,,,,,,,,,,,BF4-,0.1153085129461263,,,,,,,,,,,,,,,H2O,2.0,C2H6O2,2.0,C3H8O,1.0,,,,,,,,,,,random +,aprotic-566-minT-lowconc,,volume,256.05999999999995,Cs+,0.0100469491288221,In+3,0.0100469491288221,Mn+2,0.0100469491288221,,,,,,,,,,,C2H5O-,0.0502347456441108,NO3-,0.0100469491288221,,,,,,,,,,,,,C2H4Br2,1.0,C4H6O3,2.0,,,,,,,,,,,,,random +,aprotic-566-maxT-lowconc,,volume,454.7333333333333,Cs+,0.0100469491288221,In+3,0.0100469491288221,Mn+2,0.0100469491288221,,,,,,,,,,,C2H5O-,0.0502347456441108,NO3-,0.0100469491288221,,,,,,,,,,,,,C2H4Br2,1.0,C4H6O3,2.0,,,,,,,,,,,,,random +,aprotic-566-minT-highconc,,volume,256.05999999999995,Cs+,0.0213534283233567,In+3,0.0213534283233567,Mn+2,0.0213534283233567,,,,,,,,,,,C2H5O-,0.1067671416167836,NO3-,0.0213534283233567,,,,,,,,,,,,,C2H4Br2,1.0,C4H6O3,2.0,,,,,,,,,,,,,random +,aprotic-566-maxT-highconc,,volume,454.7333333333333,Cs+,0.0213534283233567,In+3,0.0213534283233567,Mn+2,0.0213534283233567,,,,,,,,,,,C2H5O-,0.1067671416167836,NO3-,0.0213534283233567,,,,,,,,,,,,,C2H4Br2,1.0,C4H6O3,2.0,,,,,,,,,,,,,random +,aprotic-567-minT-lowconc,,volume,320.25,K+,0.0129175060227713,Pd+2,0.0129175060227713,Pb+2,0.0129175060227713,,,,,,,,,,,C3H7O-,0.0258350120455427,Br-,0.0129175060227713,C6H2O4-2,0.0129175060227713,,,,,,,,,,,C4H8O2S,2.0,C9H19NO,1.0,,,,,,,,,,,,,random +,aprotic-567-maxT-lowconc,,volume,505.7166666666666,K+,0.0129175060227713,Pd+2,0.0129175060227713,Pb+2,0.0129175060227713,,,,,,,,,,,C3H7O-,0.0258350120455427,Br-,0.0129175060227713,C6H2O4-2,0.0129175060227713,,,,,,,,,,,C4H8O2S,2.0,C9H19NO,1.0,,,,,,,,,,,,,random +,aprotic-567-minT-highconc,,volume,320.25,K+,0.0274544078443158,Pd+2,0.0274544078443158,Pb+2,0.0274544078443158,,,,,,,,,,,C3H7O-,0.0549088156886316,Br-,0.0274544078443158,C6H2O4-2,0.0274544078443158,,,,,,,,,,,C4H8O2S,2.0,C9H19NO,1.0,,,,,,,,,,,,,random +,aprotic-567-maxT-highconc,,volume,505.7166666666666,K+,0.0274544078443158,Pd+2,0.0274544078443158,Pb+2,0.0274544078443158,,,,,,,,,,,C3H7O-,0.0549088156886316,Br-,0.0274544078443158,C6H2O4-2,0.0274544078443158,,,,,,,,,,,C4H8O2S,2.0,C9H19NO,1.0,,,,,,,,,,,,,random +,protic-568-minT-lowconc,,volume,241.3425,V+2,0.0150704236932332,Ag+2,0.0150704236932332,,,,,,,,,,,,,OH-,0.0452112710796997,C4BO8-,0.0150704236932332,,,,,,,,,,,,,C4H11NO,3.0,H2O,3.0,CH3OH,2.0,,,,,,,,,,,random +,protic-568-maxT-lowconc,,volume,346.3225,V+2,0.0150704236932332,Ag+2,0.0150704236932332,,,,,,,,,,,,,OH-,0.0452112710796997,C4BO8-,0.0150704236932332,,,,,,,,,,,,,C4H11NO,3.0,H2O,3.0,CH3OH,2.0,,,,,,,,,,,random +,protic-568-minT-highconc,,volume,241.3425,V+2,0.0320301424850351,Ag+2,0.0320301424850351,,,,,,,,,,,,,OH-,0.0960904274551053,C4BO8-,0.0320301424850351,,,,,,,,,,,,,C4H11NO,3.0,H2O,3.0,CH3OH,2.0,,,,,,,,,,,random +,protic-568-maxT-highconc,,volume,346.3225,V+2,0.0320301424850351,Ag+2,0.0320301424850351,,,,,,,,,,,,,OH-,0.0960904274551053,C4BO8-,0.0320301424850351,,,,,,,,,,,,,C4H11NO,3.0,H2O,3.0,CH3OH,2.0,,,,,,,,,,,random +,protic-569-minT-lowconc,,volume,194.775,Ba+2,0.0100469491288221,Cu+,0.0100469491288221,Al+3,0.0100469491288221,,,,,,,,,,,ClO4-,0.0401877965152886,C9H18NO-,0.0100469491288221,NO3-,0.0100469491288221,,,,,,,,,,,C2H6O,1.0,C6H15NO2,1.0,,,,,,,,,,,,,random +,protic-569-maxT-lowconc,,volume,377.15,Ba+2,0.0100469491288221,Cu+,0.0100469491288221,Al+3,0.0100469491288221,,,,,,,,,,,ClO4-,0.0401877965152886,C9H18NO-,0.0100469491288221,NO3-,0.0100469491288221,,,,,,,,,,,C2H6O,1.0,C6H15NO2,1.0,,,,,,,,,,,,,random +,protic-569-minT-highconc,,volume,194.775,Ba+2,0.0213534283233567,Cu+,0.0213534283233567,Al+3,0.0213534283233567,,,,,,,,,,,ClO4-,0.0854137132934269,C9H18NO-,0.0213534283233567,NO3-,0.0213534283233567,,,,,,,,,,,C2H6O,1.0,C6H15NO2,1.0,,,,,,,,,,,,,random +,protic-569-maxT-highconc,,volume,377.15,Ba+2,0.0213534283233567,Cu+,0.0213534283233567,Al+3,0.0213534283233567,,,,,,,,,,,ClO4-,0.0854137132934269,C9H18NO-,0.0213534283233567,NO3-,0.0213534283233567,,,,,,,,,,,C2H6O,1.0,C6H15NO2,1.0,,,,,,,,,,,,,random +,IL-570-minT-lowconc,,volume,300.0,Tl+3,0.0226056355398498,,,,,,,,,,,,,,,C3H7O-,0.0678169066195496,,,,,,,,,,,,,,,C4H12NO+,1.0,C16H36P+,1.0,F2NO4S2-,2.0,,,,,,,,,,,random +,IL-570-maxT-lowconc,,volume,400.0,Tl+3,0.0226056355398498,,,,,,,,,,,,,,,C3H7O-,0.0678169066195496,,,,,,,,,,,,,,,C4H12NO+,1.0,C16H36P+,1.0,F2NO4S2-,2.0,,,,,,,,,,,random +,IL-570-minT-highconc,,volume,300.0,Tl+3,0.0480452137275526,,,,,,,,,,,,,,,C3H7O-,0.1441356411826579,,,,,,,,,,,,,,,C4H12NO+,1.0,C16H36P+,1.0,F2NO4S2-,2.0,,,,,,,,,,,random +,IL-570-maxT-highconc,,volume,400.0,Tl+3,0.0480452137275526,,,,,,,,,,,,,,,C3H7O-,0.1441356411826579,,,,,,,,,,,,,,,C4H12NO+,1.0,C16H36P+,1.0,F2NO4S2-,2.0,,,,,,,,,,,random +,protic-571-minT-lowconc,,volume,239.4,Hg+2,0.0150704236932332,Pb+2,0.0150704236932332,,,,,,,,,,,,,C4BO8-,0.0301408473864664,C2F6NO4S2-,0.0150704236932332,BH4-,0.0150704236932332,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-571-maxT-lowconc,,volume,371.45,Hg+2,0.0150704236932332,Pb+2,0.0150704236932332,,,,,,,,,,,,,C4BO8-,0.0301408473864664,C2F6NO4S2-,0.0150704236932332,BH4-,0.0150704236932332,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-571-minT-highconc,,volume,239.4,Hg+2,0.0320301424850351,Pb+2,0.0320301424850351,,,,,,,,,,,,,C4BO8-,0.0640602849700702,C2F6NO4S2-,0.0320301424850351,BH4-,0.0320301424850351,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-571-maxT-highconc,,volume,371.45,Hg+2,0.0320301424850351,Pb+2,0.0320301424850351,,,,,,,,,,,,,C4BO8-,0.0640602849700702,C2F6NO4S2-,0.0320301424850351,BH4-,0.0320301424850351,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-572-minT-lowconc,,volume,286.65000000000003,Al+3,0.0129175060227713,Zn+2,0.0129175060227713,,,,,,,,,,,,,Cl-,0.0645875301138567,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-572-maxT-lowconc,,volume,354.35,Al+3,0.0129175060227713,Zn+2,0.0129175060227713,,,,,,,,,,,,,Cl-,0.0645875301138567,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-572-minT-highconc,,volume,286.65000000000003,Al+3,0.0274544078443158,Zn+2,0.0274544078443158,,,,,,,,,,,,,Cl-,0.137272039221579,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-572-maxT-highconc,,volume,354.35,Al+3,0.0274544078443158,Zn+2,0.0274544078443158,,,,,,,,,,,,,Cl-,0.137272039221579,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-573-minT-lowconc,,volume,297.29999999999995,Ag+,0.0516700240910854,,,,,,,,,,,,,,,I-,0.0129175060227713,BF4-,0.0129175060227713,C2H4O2-2,0.0129175060227713,,,,,,,,,,,C4H11NO,2.0,C2H6O,2.0,CH4N2O,3.0,,,,,,,,,,,random +,protic-573-maxT-lowconc,,volume,381.2214285714285,Ag+,0.0516700240910854,,,,,,,,,,,,,,,I-,0.0129175060227713,BF4-,0.0129175060227713,C2H4O2-2,0.0129175060227713,,,,,,,,,,,C4H11NO,2.0,C2H6O,2.0,CH4N2O,3.0,,,,,,,,,,,random +,protic-573-minT-highconc,,volume,297.29999999999995,Ag+,0.1098176313772632,,,,,,,,,,,,,,,I-,0.0274544078443158,BF4-,0.0274544078443158,C2H4O2-2,0.0274544078443158,,,,,,,,,,,C4H11NO,2.0,C2H6O,2.0,CH4N2O,3.0,,,,,,,,,,,random +,protic-573-maxT-highconc,,volume,381.2214285714285,Ag+,0.1098176313772632,,,,,,,,,,,,,,,I-,0.0274544078443158,BF4-,0.0274544078443158,C2H4O2-2,0.0274544078443158,,,,,,,,,,,C4H11NO,2.0,C2H6O,2.0,CH4N2O,3.0,,,,,,,,,,,random +,protic-574-minT-lowconc,,volume,222.89750000000004,Ca+2,0.0150704236932332,Cr+2,0.0150704236932332,,,,,,,,,,,,,CF3O3S-,0.0602816947729329,,,,,,,,,,,,,,,CH3OH,1.0,C2H6O2,3.0,C2H6O,2.0,,,,,,,,,,,random +,protic-574-maxT-lowconc,,volume,388.01166666666666,Ca+2,0.0150704236932332,Cr+2,0.0150704236932332,,,,,,,,,,,,,CF3O3S-,0.0602816947729329,,,,,,,,,,,,,,,CH3OH,1.0,C2H6O2,3.0,C2H6O,2.0,,,,,,,,,,,random +,protic-574-minT-highconc,,volume,222.89750000000004,Ca+2,0.0320301424850351,Cr+2,0.0320301424850351,,,,,,,,,,,,,CF3O3S-,0.1281205699401404,,,,,,,,,,,,,,,CH3OH,1.0,C2H6O2,3.0,C2H6O,2.0,,,,,,,,,,,random +,protic-574-maxT-highconc,,volume,388.01166666666666,Ca+2,0.0320301424850351,Cr+2,0.0320301424850351,,,,,,,,,,,,,CF3O3S-,0.1281205699401404,,,,,,,,,,,,,,,CH3OH,1.0,C2H6O2,3.0,C2H6O,2.0,,,,,,,,,,,random +,IL-575-minT-lowconc,,volume,300.0,Cr+3,0.0301408473864664,,,,,,,,,,,,,,,CH3O-,0.0301408473864664,O4P-3,0.0150704236932332,C4BO8-,0.0150704236932332,,,,,,,,,,,C9H20N+pyro,1.0,C16H36P+,1.0,C2H3O2-,1.0,CHO3-,1.0,,,,,,,,,random +,IL-575-maxT-lowconc,,volume,400.0,Cr+3,0.0301408473864664,,,,,,,,,,,,,,,CH3O-,0.0301408473864664,O4P-3,0.0150704236932332,C4BO8-,0.0150704236932332,,,,,,,,,,,C9H20N+pyro,1.0,C16H36P+,1.0,C2H3O2-,1.0,CHO3-,1.0,,,,,,,,,random +,IL-575-minT-highconc,,volume,300.0,Cr+3,0.0640602849700702,,,,,,,,,,,,,,,CH3O-,0.0640602849700702,O4P-3,0.0320301424850351,C4BO8-,0.0320301424850351,,,,,,,,,,,C9H20N+pyro,1.0,C16H36P+,1.0,C2H3O2-,1.0,CHO3-,1.0,,,,,,,,,random +,IL-575-maxT-highconc,,volume,400.0,Cr+3,0.0640602849700702,,,,,,,,,,,,,,,CH3O-,0.0640602849700702,O4P-3,0.0320301424850351,C4BO8-,0.0320301424850351,,,,,,,,,,,C9H20N+pyro,1.0,C16H36P+,1.0,C2H3O2-,1.0,CHO3-,1.0,,,,,,,,,random +,aprotic-576-minT-lowconc,,volume,239.4,Mn+2,0.0113028177699249,Na+,0.0113028177699249,Pt+2,0.0113028177699249,,,,,,,,,,,F2O2P-,0.0565140888496246,,,,,,,,,,,,,,,C2H3N,2.0,,,,,,,,,,,,,,,random +,aprotic-576-maxT-lowconc,,volume,337.25,Mn+2,0.0113028177699249,Na+,0.0113028177699249,Pt+2,0.0113028177699249,,,,,,,,,,,F2O2P-,0.0565140888496246,,,,,,,,,,,,,,,C2H3N,2.0,,,,,,,,,,,,,,,random +,aprotic-576-minT-highconc,,volume,239.4,Mn+2,0.0240226068637763,Na+,0.0240226068637763,Pt+2,0.0240226068637763,,,,,,,,,,,F2O2P-,0.1201130343188816,,,,,,,,,,,,,,,C2H3N,2.0,,,,,,,,,,,,,,,random +,aprotic-576-maxT-highconc,,volume,337.25,Mn+2,0.0240226068637763,Na+,0.0240226068637763,Pt+2,0.0240226068637763,,,,,,,,,,,F2O2P-,0.1201130343188816,,,,,,,,,,,,,,,C2H3N,2.0,,,,,,,,,,,,,,,random +,IL-577-minT-lowconc,,volume,300.0,Pb+2,0.0301408473864664,,,,,,,,,,,,,,,BH4-,0.0301408473864664,C3H7O-,0.0150704236932332,F-,0.0150704236932332,,,,,,,,,,,C8H18N+,3.0,NO3-,1.0,CF3O3S-,1.0,F2NO4S2-,1.0,,,,,,,,,random +,IL-577-maxT-lowconc,,volume,400.0,Pb+2,0.0301408473864664,,,,,,,,,,,,,,,BH4-,0.0301408473864664,C3H7O-,0.0150704236932332,F-,0.0150704236932332,,,,,,,,,,,C8H18N+,3.0,NO3-,1.0,CF3O3S-,1.0,F2NO4S2-,1.0,,,,,,,,,random +,IL-577-minT-highconc,,volume,300.0,Pb+2,0.0640602849700702,,,,,,,,,,,,,,,BH4-,0.0640602849700702,C3H7O-,0.0320301424850351,F-,0.0320301424850351,,,,,,,,,,,C8H18N+,3.0,NO3-,1.0,CF3O3S-,1.0,F2NO4S2-,1.0,,,,,,,,,random +,IL-577-maxT-highconc,,volume,400.0,Pb+2,0.0640602849700702,,,,,,,,,,,,,,,BH4-,0.0640602849700702,C3H7O-,0.0320301424850351,F-,0.0320301424850351,,,,,,,,,,,C8H18N+,3.0,NO3-,1.0,CF3O3S-,1.0,F2NO4S2-,1.0,,,,,,,,,random +,aprotic-578-minT-lowconc,,volume,242.97000000000003,Cr+2,0.0361690168637598,,,,,,,,,,,,,,,CH3O-,0.0361690168637598,CO3-2,0.0180845084318799,,,,,,,,,,,,,C5H5N,3.0,,,,,,,,,,,,,,,random +,aprotic-578-maxT-lowconc,,volume,368.79,Cr+2,0.0361690168637598,,,,,,,,,,,,,,,CH3O-,0.0361690168637598,CO3-2,0.0180845084318799,,,,,,,,,,,,,C5H5N,3.0,,,,,,,,,,,,,,,random +,aprotic-578-minT-highconc,,volume,242.97000000000003,Cr+2,0.0768723419640842,,,,,,,,,,,,,,,CH3O-,0.0768723419640842,CO3-2,0.0384361709820421,,,,,,,,,,,,,C5H5N,3.0,,,,,,,,,,,,,,,random +,aprotic-578-maxT-highconc,,volume,368.79,Cr+2,0.0768723419640842,,,,,,,,,,,,,,,CH3O-,0.0768723419640842,CO3-2,0.0384361709820421,,,,,,,,,,,,,C5H5N,3.0,,,,,,,,,,,,,,,random +,aprotic-579-minT-lowconc,,volume,326.55,Pd+2,0.0322937650569283,,,,,,,,,,,,,,,Br-,0.0322937650569283,C2H5O-,0.019376259034157,C6H2O4-2,0.0064587530113856,,,,,,,,,,,C3H4O3,1.0,,,,,,,,,,,,,,,random +,aprotic-579-maxT-lowconc,,volume,494.95,Pd+2,0.0322937650569283,,,,,,,,,,,,,,,Br-,0.0322937650569283,C2H5O-,0.019376259034157,C6H2O4-2,0.0064587530113856,,,,,,,,,,,C3H4O3,1.0,,,,,,,,,,,,,,,random +,aprotic-579-minT-highconc,,volume,326.55,Pd+2,0.0686360196107895,,,,,,,,,,,,,,,Br-,0.0686360196107895,C2H5O-,0.0411816117664737,C6H2O4-2,0.0137272039221579,,,,,,,,,,,C3H4O3,1.0,,,,,,,,,,,,,,,random +,aprotic-579-maxT-highconc,,volume,494.95,Pd+2,0.0686360196107895,,,,,,,,,,,,,,,Br-,0.0686360196107895,C2H5O-,0.0411816117664737,C6H2O4-2,0.0137272039221579,,,,,,,,,,,C3H4O3,1.0,,,,,,,,,,,,,,,random +,IL-580-minT-lowconc,,volume,300.0,Fe+2,0.0301408473864664,,,,,,,,,,,,,,,I-,0.0301408473864664,C3H7O-,0.0150704236932332,NO3-,0.0150704236932332,,,,,,,,,,,C9H20N+pyro,1.0,Br-,1.0,,,,,,,,,,,,,random +,IL-580-maxT-lowconc,,volume,400.0,Fe+2,0.0301408473864664,,,,,,,,,,,,,,,I-,0.0301408473864664,C3H7O-,0.0150704236932332,NO3-,0.0150704236932332,,,,,,,,,,,C9H20N+pyro,1.0,Br-,1.0,,,,,,,,,,,,,random +,IL-580-minT-highconc,,volume,300.0,Fe+2,0.0640602849700702,,,,,,,,,,,,,,,I-,0.0640602849700702,C3H7O-,0.0320301424850351,NO3-,0.0320301424850351,,,,,,,,,,,C9H20N+pyro,1.0,Br-,1.0,,,,,,,,,,,,,random +,IL-580-maxT-highconc,,volume,400.0,Fe+2,0.0640602849700702,,,,,,,,,,,,,,,I-,0.0640602849700702,C3H7O-,0.0320301424850351,NO3-,0.0320301424850351,,,,,,,,,,,C9H20N+pyro,1.0,Br-,1.0,,,,,,,,,,,,,random +,aprotic-581-minT-lowconc,,volume,328.65000000000003,Y+3,0.0129175060227713,Hg+2,0.0129175060227713,,,,,,,,,,,,,C2F6NO4S2-,0.0645875301138567,,,,,,,,,,,,,,,C9H19NO,1.0,,,,,,,,,,,,,,,random +,aprotic-581-maxT-lowconc,,volume,456.95,Y+3,0.0129175060227713,Hg+2,0.0129175060227713,,,,,,,,,,,,,C2F6NO4S2-,0.0645875301138567,,,,,,,,,,,,,,,C9H19NO,1.0,,,,,,,,,,,,,,,random +,aprotic-581-minT-highconc,,volume,328.65000000000003,Y+3,0.0274544078443158,Hg+2,0.0274544078443158,,,,,,,,,,,,,C2F6NO4S2-,0.137272039221579,,,,,,,,,,,,,,,C9H19NO,1.0,,,,,,,,,,,,,,,random +,aprotic-581-maxT-highconc,,volume,456.95,Y+3,0.0274544078443158,Hg+2,0.0274544078443158,,,,,,,,,,,,,C2F6NO4S2-,0.137272039221579,,,,,,,,,,,,,,,C9H19NO,1.0,,,,,,,,,,,,,,,random +,aprotic-582-minT-lowconc,,volume,276.15000000000003,Li+,0.0452112710796997,Fe+3,0.0150704236932332,,,,,,,,,,,,,O4P-3,0.0301408473864664,,,,,,,,,,,,,,,C3H8O3S,3.0,,,,,,,,,,,,,,,random +,aprotic-582-maxT-lowconc,,volume,405.65,Li+,0.0452112710796997,Fe+3,0.0150704236932332,,,,,,,,,,,,,O4P-3,0.0301408473864664,,,,,,,,,,,,,,,C3H8O3S,3.0,,,,,,,,,,,,,,,random +,aprotic-582-minT-highconc,,volume,276.15000000000003,Li+,0.0960904274551053,Fe+3,0.0320301424850351,,,,,,,,,,,,,O4P-3,0.0640602849700702,,,,,,,,,,,,,,,C3H8O3S,3.0,,,,,,,,,,,,,,,random +,aprotic-582-maxT-highconc,,volume,405.65,Li+,0.0960904274551053,Fe+3,0.0320301424850351,,,,,,,,,,,,,O4P-3,0.0640602849700702,,,,,,,,,,,,,,,C3H8O3S,3.0,,,,,,,,,,,,,,,random +,aprotic-583-minT-lowconc,,volume,254.45,Fe+2,0.0347779008305382,,,,,,,,,,,,,,,O4P-3,0.0069555801661076,F6P-,0.0347779008305382,Cl-,0.0139111603322153,,,,,,,,,,,CH3OH,2.0,C4H6O3,1.0,C3H7NO-dimethyl,3.0,,,,,,,,,,,random +,aprotic-583-maxT-lowconc,,volume,416.005,Fe+2,0.0347779008305382,,,,,,,,,,,,,,,O4P-3,0.0069555801661076,F6P-,0.0347779008305382,Cl-,0.0139111603322153,,,,,,,,,,,CH3OH,2.0,C4H6O3,1.0,C3H7NO-dimethyl,3.0,,,,,,,,,,,random +,aprotic-583-minT-highconc,,volume,254.45,Fe+2,0.073915713427004,,,,,,,,,,,,,,,O4P-3,0.0147831426854008,F6P-,0.073915713427004,Cl-,0.0295662853708016,,,,,,,,,,,CH3OH,2.0,C4H6O3,1.0,C3H7NO-dimethyl,3.0,,,,,,,,,,,random +,aprotic-583-maxT-highconc,,volume,416.005,Fe+2,0.073915713427004,,,,,,,,,,,,,,,O4P-3,0.0147831426854008,F6P-,0.073915713427004,Cl-,0.0295662853708016,,,,,,,,,,,CH3OH,2.0,C4H6O3,1.0,C3H7NO-dimethyl,3.0,,,,,,,,,,,random +,protic-584-minT-lowconc,,volume,212.1,Sn+2,0.0113028177699249,Zn+2,0.0113028177699249,Ti+,0.0113028177699249,,,,,,,,,,,BH4-,0.0565140888496246,,,,,,,,,,,,,,,C6H15NO2,1.0,C4H11NO,1.0,C3H8O,2.0,,,,,,,,,,,random +,protic-584-maxT-lowconc,,volume,366.985,Sn+2,0.0113028177699249,Zn+2,0.0113028177699249,Ti+,0.0113028177699249,,,,,,,,,,,BH4-,0.0565140888496246,,,,,,,,,,,,,,,C6H15NO2,1.0,C4H11NO,1.0,C3H8O,2.0,,,,,,,,,,,random +,protic-584-minT-highconc,,volume,212.1,Sn+2,0.0240226068637763,Zn+2,0.0240226068637763,Ti+,0.0240226068637763,,,,,,,,,,,BH4-,0.1201130343188816,,,,,,,,,,,,,,,C6H15NO2,1.0,C4H11NO,1.0,C3H8O,2.0,,,,,,,,,,,random +,protic-584-maxT-highconc,,volume,366.985,Sn+2,0.0240226068637763,Zn+2,0.0240226068637763,Ti+,0.0240226068637763,,,,,,,,,,,BH4-,0.1201130343188816,,,,,,,,,,,,,,,C6H15NO2,1.0,C4H11NO,1.0,C3H8O,2.0,,,,,,,,,,,random +,protic-585-minT-lowconc,,volume,220.02750000000003,H4N+,0.0150704236932332,In+3,0.0150704236932332,,,,,,,,,,,,,I-,0.0452112710796997,BH4-,0.0150704236932332,,,,,,,,,,,,,C2H6O,3.0,C2H6O2,3.0,,,,,,,,,,,,,random +,protic-585-maxT-lowconc,,volume,390.1175,H4N+,0.0150704236932332,In+3,0.0150704236932332,,,,,,,,,,,,,I-,0.0452112710796997,BH4-,0.0150704236932332,,,,,,,,,,,,,C2H6O,3.0,C2H6O2,3.0,,,,,,,,,,,,,random +,protic-585-minT-highconc,,volume,220.02750000000003,H4N+,0.0320301424850351,In+3,0.0320301424850351,,,,,,,,,,,,,I-,0.0960904274551053,BH4-,0.0320301424850351,,,,,,,,,,,,,C2H6O,3.0,C2H6O2,3.0,,,,,,,,,,,,,random +,protic-585-maxT-highconc,,volume,390.1175,H4N+,0.0320301424850351,In+3,0.0320301424850351,,,,,,,,,,,,,I-,0.0960904274551053,BH4-,0.0320301424850351,,,,,,,,,,,,,C2H6O,3.0,C2H6O2,3.0,,,,,,,,,,,,,random +,aprotic-586-minT-lowconc,,volume,172.4625,Fe+2,0.0129175060227713,Cs+,0.0129175060227713,Li+,0.0129175060227713,,,,,,,,,,,BH4-,0.038752518068314,C9H18NO-,0.0129175060227713,,,,,,,,,,,,,C6H15N,2.0,CH3OH,1.0,C4H8O,1.0,,,,,,,,,,,random +,aprotic-586-maxT-lowconc,,volume,332.66625,Fe+2,0.0129175060227713,Cs+,0.0129175060227713,Li+,0.0129175060227713,,,,,,,,,,,BH4-,0.038752518068314,C9H18NO-,0.0129175060227713,,,,,,,,,,,,,C6H15N,2.0,CH3OH,1.0,C4H8O,1.0,,,,,,,,,,,random +,aprotic-586-minT-highconc,,volume,172.4625,Fe+2,0.0274544078443158,Cs+,0.0274544078443158,Li+,0.0274544078443158,,,,,,,,,,,BH4-,0.0823632235329474,C9H18NO-,0.0274544078443158,,,,,,,,,,,,,C6H15N,2.0,CH3OH,1.0,C4H8O,1.0,,,,,,,,,,,random +,aprotic-586-maxT-highconc,,volume,332.66625,Fe+2,0.0274544078443158,Cs+,0.0274544078443158,Li+,0.0274544078443158,,,,,,,,,,,BH4-,0.0823632235329474,C9H18NO-,0.0274544078443158,,,,,,,,,,,,,C6H15N,2.0,CH3OH,1.0,C4H8O,1.0,,,,,,,,,,,random +,aprotic-587-minT-lowconc,,volume,256.2,Co+2,0.0452112710796997,,,,,,,,,,,,,,,O4P-3,0.0226056355398498,F-,0.0226056355398498,,,,,,,,,,,,,CH3NO2,3.0,,,,,,,,,,,,,,,random +,aprotic-587-maxT-lowconc,,volume,355.48999999999995,Co+2,0.0452112710796997,,,,,,,,,,,,,,,O4P-3,0.0226056355398498,F-,0.0226056355398498,,,,,,,,,,,,,CH3NO2,3.0,,,,,,,,,,,,,,,random +,aprotic-587-minT-highconc,,volume,256.2,Co+2,0.0960904274551053,,,,,,,,,,,,,,,O4P-3,0.0480452137275526,F-,0.0480452137275526,,,,,,,,,,,,,CH3NO2,3.0,,,,,,,,,,,,,,,random +,aprotic-587-maxT-highconc,,volume,355.48999999999995,Co+2,0.0960904274551053,,,,,,,,,,,,,,,O4P-3,0.0480452137275526,F-,0.0480452137275526,,,,,,,,,,,,,CH3NO2,3.0,,,,,,,,,,,,,,,random +,protic-588-minT-lowconc,,volume,257.523,Zn+2,0.0113028177699249,Pd+2,0.0113028177699249,H3O+,0.0113028177699249,,,,,,,,,,,I-,0.0452112710796997,OH-,0.0113028177699249,,,,,,,,,,,,,C4H11NO,2.0,C2H6O2,3.0,,,,,,,,,,,,,random +,protic-588-maxT-lowconc,,volume,410.191,Zn+2,0.0113028177699249,Pd+2,0.0113028177699249,H3O+,0.0113028177699249,,,,,,,,,,,I-,0.0452112710796997,OH-,0.0113028177699249,,,,,,,,,,,,,C4H11NO,2.0,C2H6O2,3.0,,,,,,,,,,,,,random +,protic-588-minT-highconc,,volume,257.523,Zn+2,0.0240226068637763,Pd+2,0.0240226068637763,H3O+,0.0240226068637763,,,,,,,,,,,I-,0.0960904274551053,OH-,0.0240226068637763,,,,,,,,,,,,,C4H11NO,2.0,C2H6O2,3.0,,,,,,,,,,,,,random +,protic-588-maxT-highconc,,volume,410.191,Zn+2,0.0240226068637763,Pd+2,0.0240226068637763,H3O+,0.0240226068637763,,,,,,,,,,,I-,0.0960904274551053,OH-,0.0240226068637763,,,,,,,,,,,,,C4H11NO,2.0,C2H6O2,3.0,,,,,,,,,,,,,random +,protic-589-minT-lowconc,,volume,203.175,Cr+2,0.0129175060227713,Cu+,0.0516700240910854,,,,,,,,,,,,,O4P-3,0.0258350120455427,,,,,,,,,,,,,,,C2H6O,1.0,C4H11NO,1.0,,,,,,,,,,,,,random +,protic-589-maxT-lowconc,,volume,352.45,Cr+2,0.0129175060227713,Cu+,0.0516700240910854,,,,,,,,,,,,,O4P-3,0.0258350120455427,,,,,,,,,,,,,,,C2H6O,1.0,C4H11NO,1.0,,,,,,,,,,,,,random +,protic-589-minT-highconc,,volume,203.175,Cr+2,0.0274544078443158,Cu+,0.1098176313772632,,,,,,,,,,,,,O4P-3,0.0549088156886316,,,,,,,,,,,,,,,C2H6O,1.0,C4H11NO,1.0,,,,,,,,,,,,,random +,protic-589-maxT-highconc,,volume,352.45,Cr+2,0.0274544078443158,Cu+,0.1098176313772632,,,,,,,,,,,,,O4P-3,0.0549088156886316,,,,,,,,,,,,,,,C2H6O,1.0,C4H11NO,1.0,,,,,,,,,,,,,random +,protic-590-minT-lowconc,,volume,273.105,Cu+,0.0602816947729329,,,,,,,,,,,,,,,CO3-2,0.0301408473864664,,,,,,,,,,,,,,,C2H6O2,1.0,,,,,,,,,,,,,,,random +,protic-590-maxT-lowconc,,volume,446.785,Cu+,0.0602816947729329,,,,,,,,,,,,,,,CO3-2,0.0301408473864664,,,,,,,,,,,,,,,C2H6O2,1.0,,,,,,,,,,,,,,,random +,protic-590-minT-highconc,,volume,273.105,Cu+,0.1281205699401404,,,,,,,,,,,,,,,CO3-2,0.0640602849700702,,,,,,,,,,,,,,,C2H6O2,1.0,,,,,,,,,,,,,,,random +,protic-590-maxT-highconc,,volume,446.785,Cu+,0.1281205699401404,,,,,,,,,,,,,,,CO3-2,0.0640602849700702,,,,,,,,,,,,,,,C2H6O2,1.0,,,,,,,,,,,,,,,random +,protic-591-minT-lowconc,,volume,234.15,Sr+2,0.0150704236932332,Zn+2,0.0150704236932332,,,,,,,,,,,,,C4H6F3O2-,0.0602816947729329,,,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-591-maxT-lowconc,,volume,355.3,Sr+2,0.0150704236932332,Zn+2,0.0150704236932332,,,,,,,,,,,,,C4H6F3O2-,0.0602816947729329,,,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-591-minT-highconc,,volume,234.15,Sr+2,0.0320301424850351,Zn+2,0.0320301424850351,,,,,,,,,,,,,C4H6F3O2-,0.1281205699401404,,,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-591-maxT-highconc,,volume,355.3,Sr+2,0.0320301424850351,Zn+2,0.0320301424850351,,,,,,,,,,,,,C4H6F3O2-,0.1281205699401404,,,,,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,aprotic-592-minT-lowconc,,volume,209.32800000000003,Be+2,0.0301408473864664,,,,,,,,,,,,,,,BF4-,0.0301408473864664,C2H5O-,0.0301408473864664,,,,,,,,,,,,,C5H5N,2.0,C3H6O,3.0,,,,,,,,,,,,,random +,aprotic-592-maxT-lowconc,,volume,335.046,Be+2,0.0301408473864664,,,,,,,,,,,,,,,BF4-,0.0301408473864664,C2H5O-,0.0301408473864664,,,,,,,,,,,,,C5H5N,2.0,C3H6O,3.0,,,,,,,,,,,,,random +,aprotic-592-minT-highconc,,volume,209.32800000000003,Be+2,0.0640602849700702,,,,,,,,,,,,,,,BF4-,0.0640602849700702,C2H5O-,0.0640602849700702,,,,,,,,,,,,,C5H5N,2.0,C3H6O,3.0,,,,,,,,,,,,,random +,aprotic-592-maxT-highconc,,volume,335.046,Be+2,0.0640602849700702,,,,,,,,,,,,,,,BF4-,0.0640602849700702,C2H5O-,0.0640602849700702,,,,,,,,,,,,,C5H5N,2.0,C3H6O,3.0,,,,,,,,,,,,,random +,protic-593-minT-lowconc,,volume,166.95000000000002,Ba+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0301408473864664,NO3-,0.0301408473864664,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-593-maxT-lowconc,,volume,333.45,Ba+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0301408473864664,NO3-,0.0301408473864664,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-593-minT-highconc,,volume,166.95000000000002,Ba+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.0640602849700702,NO3-,0.0640602849700702,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-593-maxT-highconc,,volume,333.45,Ba+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.0640602849700702,NO3-,0.0640602849700702,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-594-minT-lowconc,,volume,257.7,Mn+2,0.0129175060227713,Cr+3,0.0129175060227713,,,,,,,,,,,,,F-,0.038752518068314,C4BO8-,0.0129175060227713,C2F6NO4S2-,0.0129175060227713,,,,,,,,,,,C9H19NO,2.0,C6H15NO2,3.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-594-maxT-lowconc,,volume,417.05,Mn+2,0.0129175060227713,Cr+3,0.0129175060227713,,,,,,,,,,,,,F-,0.038752518068314,C4BO8-,0.0129175060227713,C2F6NO4S2-,0.0129175060227713,,,,,,,,,,,C9H19NO,2.0,C6H15NO2,3.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-594-minT-highconc,,volume,257.7,Mn+2,0.0274544078443158,Cr+3,0.0274544078443158,,,,,,,,,,,,,F-,0.0823632235329474,C4BO8-,0.0274544078443158,C2F6NO4S2-,0.0274544078443158,,,,,,,,,,,C9H19NO,2.0,C6H15NO2,3.0,C4H11NO,2.0,,,,,,,,,,,random +,protic-594-maxT-highconc,,volume,417.05,Mn+2,0.0274544078443158,Cr+3,0.0274544078443158,,,,,,,,,,,,,F-,0.0823632235329474,C4BO8-,0.0274544078443158,C2F6NO4S2-,0.0274544078443158,,,,,,,,,,,C9H19NO,2.0,C6H15NO2,3.0,C4H11NO,2.0,,,,,,,,,,,random +,aprotic-595-minT-lowconc,,volume,284.55,O2V+,0.0180845084318799,In+3,0.0180845084318799,,,,,,,,,,,,,NO3-,0.0180845084318799,C2H4O2-2,0.0180845084318799,C2H5O-,0.0180845084318799,,,,,,,,,,,CH3NO2,2.0,C6H5NO2,3.0,CHBr3,3.0,,,,,,,,,,,random +,aprotic-595-maxT-lowconc,,volume,411.7775,O2V+,0.0180845084318799,In+3,0.0180845084318799,,,,,,,,,,,,,NO3-,0.0180845084318799,C2H4O2-2,0.0180845084318799,C2H5O-,0.0180845084318799,,,,,,,,,,,CH3NO2,2.0,C6H5NO2,3.0,CHBr3,3.0,,,,,,,,,,,random +,aprotic-595-minT-highconc,,volume,284.55,O2V+,0.0384361709820421,In+3,0.0384361709820421,,,,,,,,,,,,,NO3-,0.0384361709820421,C2H4O2-2,0.0384361709820421,C2H5O-,0.0384361709820421,,,,,,,,,,,CH3NO2,2.0,C6H5NO2,3.0,CHBr3,3.0,,,,,,,,,,,random +,aprotic-595-maxT-highconc,,volume,411.7775,O2V+,0.0384361709820421,In+3,0.0384361709820421,,,,,,,,,,,,,NO3-,0.0384361709820421,C2H4O2-2,0.0384361709820421,C2H5O-,0.0384361709820421,,,,,,,,,,,CH3NO2,2.0,C6H5NO2,3.0,CHBr3,3.0,,,,,,,,,,,random +,protic-596-minT-lowconc,,volume,279.15,Li+,0.0602816947729329,,,,,,,,,,,,,,,C2H4O2-2,0.0301408473864664,,,,,,,,,,,,,,,CH4N2O,1.0,C6H15NO2,3.0,H2O,3.0,,,,,,,,,,,random +,protic-596-maxT-lowconc,,volume,393.70714285714286,Li+,0.0602816947729329,,,,,,,,,,,,,,,C2H4O2-2,0.0301408473864664,,,,,,,,,,,,,,,CH4N2O,1.0,C6H15NO2,3.0,H2O,3.0,,,,,,,,,,,random +,protic-596-minT-highconc,,volume,279.15,Li+,0.1281205699401404,,,,,,,,,,,,,,,C2H4O2-2,0.0640602849700702,,,,,,,,,,,,,,,CH4N2O,1.0,C6H15NO2,3.0,H2O,3.0,,,,,,,,,,,random +,protic-596-maxT-highconc,,volume,393.70714285714286,Li+,0.1281205699401404,,,,,,,,,,,,,,,C2H4O2-2,0.0640602849700702,,,,,,,,,,,,,,,CH4N2O,1.0,C6H15NO2,3.0,H2O,3.0,,,,,,,,,,,random +,aprotic-597-minT-lowconc,,volume,252.49,Mg+2,0.0150704236932332,V+2,0.0150704236932332,,,,,,,,,,,,,C2F6NO4S2-,0.0452112710796997,F-,0.0150704236932332,,,,,,,,,,,,,C3H3FO3,3.0,C4H8O,1.0,CH3OH,2.0,,,,,,,,,,,random +,aprotic-597-maxT-lowconc,,volume,385.2883333333333,Mg+2,0.0150704236932332,V+2,0.0150704236932332,,,,,,,,,,,,,C2F6NO4S2-,0.0452112710796997,F-,0.0150704236932332,,,,,,,,,,,,,C3H3FO3,3.0,C4H8O,1.0,CH3OH,2.0,,,,,,,,,,,random +,aprotic-597-minT-highconc,,volume,252.49,Mg+2,0.0320301424850351,V+2,0.0320301424850351,,,,,,,,,,,,,C2F6NO4S2-,0.0960904274551053,F-,0.0320301424850351,,,,,,,,,,,,,C3H3FO3,3.0,C4H8O,1.0,CH3OH,2.0,,,,,,,,,,,random +,aprotic-597-maxT-highconc,,volume,385.2883333333333,Mg+2,0.0320301424850351,V+2,0.0320301424850351,,,,,,,,,,,,,C2F6NO4S2-,0.0960904274551053,F-,0.0320301424850351,,,,,,,,,,,,,C3H3FO3,3.0,C4H8O,1.0,CH3OH,2.0,,,,,,,,,,,random +,aq-598-minT-lowconc,,volume,286.65000000000003,Ag+2,0.0150704236932332,Ni+2,0.0150704236932332,,,,,,,,,,,,,Cl-,0.0602816947729329,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-598-maxT-lowconc,,volume,354.35,Ag+2,0.0150704236932332,Ni+2,0.0150704236932332,,,,,,,,,,,,,Cl-,0.0602816947729329,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-598-minT-highconc,,volume,286.65000000000003,Ag+2,0.0320301424850351,Ni+2,0.0320301424850351,,,,,,,,,,,,,Cl-,0.1281205699401404,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-598-maxT-highconc,,volume,354.35,Ag+2,0.0320301424850351,Ni+2,0.0320301424850351,,,,,,,,,,,,,Cl-,0.1281205699401404,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-599-minT-lowconc,,volume,233.15250000000003,Sr+2,0.0129175060227713,Y+3,0.0129175060227713,,,,,,,,,,,,,C9H18NO-,0.038752518068314,Cl-,0.0129175060227713,F-,0.0129175060227713,,,,,,,,,,,C3H8O,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-599-maxT-lowconc,,volume,392.3025,Sr+2,0.0129175060227713,Y+3,0.0129175060227713,,,,,,,,,,,,,C9H18NO-,0.038752518068314,Cl-,0.0129175060227713,F-,0.0129175060227713,,,,,,,,,,,C3H8O,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-599-minT-highconc,,volume,233.15250000000003,Sr+2,0.0274544078443158,Y+3,0.0274544078443158,,,,,,,,,,,,,C9H18NO-,0.0823632235329474,Cl-,0.0274544078443158,F-,0.0274544078443158,,,,,,,,,,,C3H8O,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-599-maxT-highconc,,volume,392.3025,Sr+2,0.0274544078443158,Y+3,0.0274544078443158,,,,,,,,,,,,,C9H18NO-,0.0823632235329474,Cl-,0.0274544078443158,F-,0.0274544078443158,,,,,,,,,,,C3H8O,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,IL-600-minT-lowconc,,volume,300.0,Pb+2,0.0301408473864664,,,,,,,,,,,,,,,NO3-,0.0602816947729329,,,,,,,,,,,,,,,C3H8NO+,1.0,C9H18NO+,1.0,C8H18N+,1.0,F2NO4S2-,3.0,,,,,,,,,random +,IL-600-maxT-lowconc,,volume,400.0,Pb+2,0.0301408473864664,,,,,,,,,,,,,,,NO3-,0.0602816947729329,,,,,,,,,,,,,,,C3H8NO+,1.0,C9H18NO+,1.0,C8H18N+,1.0,F2NO4S2-,3.0,,,,,,,,,random +,IL-600-minT-highconc,,volume,300.0,Pb+2,0.0640602849700702,,,,,,,,,,,,,,,NO3-,0.1281205699401404,,,,,,,,,,,,,,,C3H8NO+,1.0,C9H18NO+,1.0,C8H18N+,1.0,F2NO4S2-,3.0,,,,,,,,,random +,IL-600-maxT-highconc,,volume,400.0,Pb+2,0.0640602849700702,,,,,,,,,,,,,,,NO3-,0.1281205699401404,,,,,,,,,,,,,,,C3H8NO+,1.0,C9H18NO+,1.0,C8H18N+,1.0,F2NO4S2-,3.0,,,,,,,,,random +,protic-601-minT-lowconc,,volume,426.3,H3O+,0.0452112710796997,,,,,,,,,,,,,,,Br-,0.0150704236932332,C4H6F3O2-,0.0150704236932332,C9H18NO-,0.0150704236932332,,,,,,,,,,,CH4N2O,3.0,,,,,,,,,,,,,,,random +,protic-601-maxT-lowconc,,volume,430.35,H3O+,0.0452112710796997,,,,,,,,,,,,,,,Br-,0.0150704236932332,C4H6F3O2-,0.0150704236932332,C9H18NO-,0.0150704236932332,,,,,,,,,,,CH4N2O,3.0,,,,,,,,,,,,,,,random +,protic-601-minT-highconc,,volume,426.3,H3O+,0.0960904274551053,,,,,,,,,,,,,,,Br-,0.0320301424850351,C4H6F3O2-,0.0320301424850351,C9H18NO-,0.0320301424850351,,,,,,,,,,,CH4N2O,3.0,,,,,,,,,,,,,,,random +,protic-601-maxT-highconc,,volume,430.35,H3O+,0.0960904274551053,,,,,,,,,,,,,,,Br-,0.0320301424850351,C4H6F3O2-,0.0320301424850351,C9H18NO-,0.0320301424850351,,,,,,,,,,,CH4N2O,3.0,,,,,,,,,,,,,,,random +,aprotic-602-minT-lowconc,,volume,210.0,Cd+2,0.0090422542159399,Fe+3,0.0090422542159399,Sn+2,0.0090422542159399,,,,,,,,,,,C4BO8-,0.0632957795115796,,,,,,,,,,,,,,,C4H7N,3.0,C2H4Cl2-ethane,3.0,,,,,,,,,,,,,random +,aprotic-602-maxT-lowconc,,volume,354.825,Cd+2,0.0090422542159399,Fe+3,0.0090422542159399,Sn+2,0.0090422542159399,,,,,,,,,,,C4BO8-,0.0632957795115796,,,,,,,,,,,,,,,C4H7N,3.0,C2H4Cl2-ethane,3.0,,,,,,,,,,,,,random +,aprotic-602-minT-highconc,,volume,210.0,Cd+2,0.019218085491021,Fe+3,0.019218085491021,Sn+2,0.019218085491021,,,,,,,,,,,C4BO8-,0.1345265984371474,,,,,,,,,,,,,,,C4H7N,3.0,C2H4Cl2-ethane,3.0,,,,,,,,,,,,,random +,aprotic-602-maxT-highconc,,volume,354.825,Cd+2,0.019218085491021,Fe+3,0.019218085491021,Sn+2,0.019218085491021,,,,,,,,,,,C4BO8-,0.1345265984371474,,,,,,,,,,,,,,,C4H7N,3.0,C2H4Cl2-ethane,3.0,,,,,,,,,,,,,random +,aprotic-603-minT-lowconc,,volume,205.275,V+3,0.022605635539849876,,,,,,,,,,,,,,,C2F6NO4S2-,0.06781690661954962,,,,,,,,,,,,,,,C4H7N,1.0,C6H5F,1.0,,,,,,,,,,,,,random +,aprotic-603-maxT-lowconc,,volume,355.775,V+3,0.022605635539849876,,,,,,,,,,,,,,,C2F6NO4S2-,0.06781690661954962,,,,,,,,,,,,,,,C4H7N,1.0,C6H5F,1.0,,,,,,,,,,,,,random +,aprotic-603-minT-highconc,,volume,205.275,V+3,0.04804521372755265,,,,,,,,,,,,,,,C2F6NO4S2-,0.14413564118265795,,,,,,,,,,,,,,,C4H7N,1.0,C6H5F,1.0,,,,,,,,,,,,,random +,aprotic-603-maxT-highconc,,volume,355.775,V+3,0.04804521372755265,,,,,,,,,,,,,,,C2F6NO4S2-,0.14413564118265795,,,,,,,,,,,,,,,C4H7N,1.0,C6H5F,1.0,,,,,,,,,,,,,random +,aprotic-604-minT-lowconc,,volume,260.04999999999995,Pb+2,0.0090422542159399,Zr+4,0.0090422542159399,K+,0.0090422542159399,,,,,,,,,,,BH4-,0.0632957795115796,,,,,,,,,,,,,,,C4H10O2,2.0,C9H19NO,1.0,,,,,,,,,,,,,random +,aprotic-604-maxT-lowconc,,volume,379.05,Pb+2,0.0090422542159399,Zr+4,0.0090422542159399,K+,0.0090422542159399,,,,,,,,,,,BH4-,0.0632957795115796,,,,,,,,,,,,,,,C4H10O2,2.0,C9H19NO,1.0,,,,,,,,,,,,,random +,aprotic-604-minT-highconc,,volume,260.04999999999995,Pb+2,0.019218085491021,Zr+4,0.019218085491021,K+,0.019218085491021,,,,,,,,,,,BH4-,0.1345265984371474,,,,,,,,,,,,,,,C4H10O2,2.0,C9H19NO,1.0,,,,,,,,,,,,,random +,aprotic-604-maxT-highconc,,volume,379.05,Pb+2,0.019218085491021,Zr+4,0.019218085491021,K+,0.019218085491021,,,,,,,,,,,BH4-,0.1345265984371474,,,,,,,,,,,,,,,C4H10O2,2.0,C9H19NO,1.0,,,,,,,,,,,,,random +,aprotic-605-minT-lowconc,,volume,288.9075,OV+2,0.0180845084318799,Mg+2,0.0361690168637598,,,,,,,,,,,,,O4P-3,0.0361690168637598,,,,,,,,,,,,,,,C3H6O3,1.0,,,,,,,,,,,,,,,random +,aprotic-605-maxT-lowconc,,volume,344.85,OV+2,0.0180845084318799,Mg+2,0.0361690168637598,,,,,,,,,,,,,O4P-3,0.0361690168637598,,,,,,,,,,,,,,,C3H6O3,1.0,,,,,,,,,,,,,,,random +,aprotic-605-minT-highconc,,volume,288.9075,OV+2,0.0384361709820421,Mg+2,0.0768723419640842,,,,,,,,,,,,,O4P-3,0.0768723419640842,,,,,,,,,,,,,,,C3H6O3,1.0,,,,,,,,,,,,,,,random +,aprotic-605-maxT-highconc,,volume,344.85,OV+2,0.0384361709820421,Mg+2,0.0768723419640842,,,,,,,,,,,,,O4P-3,0.0768723419640842,,,,,,,,,,,,,,,C3H6O3,1.0,,,,,,,,,,,,,,,random +,protic-606-minT-lowconc,,volume,379.75,Mn+2,0.0150704236932332,Ag+2,0.0150704236932332,,,,,,,,,,,,,C2F6NO4S2-,0.0301408473864664,BF4-,0.0150704236932332,CHO3-,0.0150704236932332,,,,,,,,,,,H2O,1.0,CH4N2O,2.0,,,,,,,,,,,,,random +,protic-606-maxT-lowconc,,volume,405.01666666666665,Mn+2,0.0150704236932332,Ag+2,0.0150704236932332,,,,,,,,,,,,,C2F6NO4S2-,0.0301408473864664,BF4-,0.0150704236932332,CHO3-,0.0150704236932332,,,,,,,,,,,H2O,1.0,CH4N2O,2.0,,,,,,,,,,,,,random +,protic-606-minT-highconc,,volume,379.75,Mn+2,0.0320301424850351,Ag+2,0.0320301424850351,,,,,,,,,,,,,C2F6NO4S2-,0.0640602849700702,BF4-,0.0320301424850351,CHO3-,0.0320301424850351,,,,,,,,,,,H2O,1.0,CH4N2O,2.0,,,,,,,,,,,,,random +,protic-606-maxT-highconc,,volume,405.01666666666665,Mn+2,0.0320301424850351,Ag+2,0.0320301424850351,,,,,,,,,,,,,C2F6NO4S2-,0.0640602849700702,BF4-,0.0320301424850351,CHO3-,0.0320301424850351,,,,,,,,,,,H2O,1.0,CH4N2O,2.0,,,,,,,,,,,,,random +,aprotic-607-minT-lowconc,,volume,257.235,Y+3,0.0129175060227713,Cu+2,0.0129175060227713,,,,,,,,,,,,,AsF6-,0.038752518068314,NO3-,0.0129175060227713,I-,0.0129175060227713,,,,,,,,,,,C3H7NO-methyl,3.0,C4H5F3O2,1.0,CHBr3,3.0,,,,,,,,,,,random +,aprotic-607-maxT-lowconc,,volume,392.96071428571423,Y+3,0.0129175060227713,Cu+2,0.0129175060227713,,,,,,,,,,,,,AsF6-,0.038752518068314,NO3-,0.0129175060227713,I-,0.0129175060227713,,,,,,,,,,,C3H7NO-methyl,3.0,C4H5F3O2,1.0,CHBr3,3.0,,,,,,,,,,,random +,aprotic-607-minT-highconc,,volume,257.235,Y+3,0.0274544078443158,Cu+2,0.0274544078443158,,,,,,,,,,,,,AsF6-,0.0823632235329474,NO3-,0.0274544078443158,I-,0.0274544078443158,,,,,,,,,,,C3H7NO-methyl,3.0,C4H5F3O2,1.0,CHBr3,3.0,,,,,,,,,,,random +,aprotic-607-maxT-highconc,,volume,392.96071428571423,Y+3,0.0274544078443158,Cu+2,0.0274544078443158,,,,,,,,,,,,,AsF6-,0.0823632235329474,NO3-,0.0274544078443158,I-,0.0274544078443158,,,,,,,,,,,C3H7NO-methyl,3.0,C4H5F3O2,1.0,CHBr3,3.0,,,,,,,,,,,random +,aprotic-608-minT-lowconc,,volume,170.1,Pb+2,0.0301408473864664,,,,,,,,,,,,,,,C4BO8-,0.0301408473864664,OH-,0.0150704236932332,CH3O-,0.0150704236932332,,,,,,,,,,,C4H7N,1.0,,,,,,,,,,,,,,,random +,aprotic-608-maxT-lowconc,,volume,371.45,Pb+2,0.0301408473864664,,,,,,,,,,,,,,,C4BO8-,0.0301408473864664,OH-,0.0150704236932332,CH3O-,0.0150704236932332,,,,,,,,,,,C4H7N,1.0,,,,,,,,,,,,,,,random +,aprotic-608-minT-highconc,,volume,170.1,Pb+2,0.0640602849700702,,,,,,,,,,,,,,,C4BO8-,0.0640602849700702,OH-,0.0320301424850351,CH3O-,0.0320301424850351,,,,,,,,,,,C4H7N,1.0,,,,,,,,,,,,,,,random +,aprotic-608-maxT-highconc,,volume,371.45,Pb+2,0.0640602849700702,,,,,,,,,,,,,,,C4BO8-,0.0640602849700702,OH-,0.0320301424850351,CH3O-,0.0320301424850351,,,,,,,,,,,C4H7N,1.0,,,,,,,,,,,,,,,random +,aprotic-609-minT-lowconc,,volume,185.115,V+2,0.0347779008305382,,,,,,,,,,,,,,,O4P-3,0.0069555801661076,F6P-,0.0347779008305382,C2F6NO4S2-,0.0139111603322153,,,,,,,,,,,CH2Cl2,3.0,,,,,,,,,,,,,,,random +,aprotic-609-maxT-lowconc,,volume,296.97,V+2,0.0347779008305382,,,,,,,,,,,,,,,O4P-3,0.0069555801661076,F6P-,0.0347779008305382,C2F6NO4S2-,0.0139111603322153,,,,,,,,,,,CH2Cl2,3.0,,,,,,,,,,,,,,,random +,aprotic-609-minT-highconc,,volume,185.115,V+2,0.073915713427004,,,,,,,,,,,,,,,O4P-3,0.0147831426854008,F6P-,0.073915713427004,C2F6NO4S2-,0.0295662853708016,,,,,,,,,,,CH2Cl2,3.0,,,,,,,,,,,,,,,random +,aprotic-609-maxT-highconc,,volume,296.97,V+2,0.073915713427004,,,,,,,,,,,,,,,O4P-3,0.0147831426854008,F6P-,0.073915713427004,C2F6NO4S2-,0.0295662853708016,,,,,,,,,,,CH2Cl2,3.0,,,,,,,,,,,,,,,random +,protic-610-minT-lowconc,,volume,193.2,Cr+3,0.0100469491288221,Co+2,0.0100469491288221,Fe+2,0.0100469491288221,,,,,,,,,,,F2NO4S2-,0.0401877965152886,CO3-2,0.0100469491288221,C2F6NO4S2-,0.0100469491288221,,,,,,,,,,,C3H8O,2.0,,,,,,,,,,,,,,,random +,protic-610-maxT-lowconc,,volume,337.82,Cr+3,0.0100469491288221,Co+2,0.0100469491288221,Fe+2,0.0100469491288221,,,,,,,,,,,F2NO4S2-,0.0401877965152886,CO3-2,0.0100469491288221,C2F6NO4S2-,0.0100469491288221,,,,,,,,,,,C3H8O,2.0,,,,,,,,,,,,,,,random +,protic-610-minT-highconc,,volume,193.2,Cr+3,0.0213534283233567,Co+2,0.0213534283233567,Fe+2,0.0213534283233567,,,,,,,,,,,F2NO4S2-,0.0854137132934269,CO3-2,0.0213534283233567,C2F6NO4S2-,0.0213534283233567,,,,,,,,,,,C3H8O,2.0,,,,,,,,,,,,,,,random +,protic-610-maxT-highconc,,volume,337.82,Cr+3,0.0213534283233567,Co+2,0.0213534283233567,Fe+2,0.0213534283233567,,,,,,,,,,,F2NO4S2-,0.0854137132934269,CO3-2,0.0213534283233567,C2F6NO4S2-,0.0213534283233567,,,,,,,,,,,C3H8O,2.0,,,,,,,,,,,,,,,random +,protic-611-minT-lowconc,,volume,252.903,Cr+2,0.0150704236932332,Sn+2,0.0150704236932332,,,,,,,,,,,,,CF3O3S-,0.0452112710796997,F2O2P-,0.0150704236932332,,,,,,,,,,,,,C6H15NO2,2.0,C2H6O2,3.0,,,,,,,,,,,,,random +,protic-611-maxT-lowconc,,volume,436.411,Cr+2,0.0150704236932332,Sn+2,0.0150704236932332,,,,,,,,,,,,,CF3O3S-,0.0452112710796997,F2O2P-,0.0150704236932332,,,,,,,,,,,,,C6H15NO2,2.0,C2H6O2,3.0,,,,,,,,,,,,,random +,protic-611-minT-highconc,,volume,252.903,Cr+2,0.0320301424850351,Sn+2,0.0320301424850351,,,,,,,,,,,,,CF3O3S-,0.0960904274551053,F2O2P-,0.0320301424850351,,,,,,,,,,,,,C6H15NO2,2.0,C2H6O2,3.0,,,,,,,,,,,,,random +,protic-611-maxT-highconc,,volume,436.411,Cr+2,0.0320301424850351,Sn+2,0.0320301424850351,,,,,,,,,,,,,CF3O3S-,0.0960904274551053,F2O2P-,0.0320301424850351,,,,,,,,,,,,,C6H15NO2,2.0,C2H6O2,3.0,,,,,,,,,,,,,random +,aprotic-612-minT-lowconc,,volume,217.35,Mn+2,0.0113028177699249,Hg+2,0.0113028177699249,Ti+,0.0113028177699249,,,,,,,,,,,ClO4-,0.0339084533097748,F6P-,0.0113028177699249,F2O2P-,0.0113028177699249,,,,,,,,,,,C5H5N,1.0,CH3NO2,1.0,CH2Cl2,2.0,,,,,,,,,,,random +,aprotic-612-maxT-lowconc,,volume,329.55499999999995,Mn+2,0.0113028177699249,Hg+2,0.0113028177699249,Ti+,0.0113028177699249,,,,,,,,,,,ClO4-,0.0339084533097748,F6P-,0.0113028177699249,F2O2P-,0.0113028177699249,,,,,,,,,,,C5H5N,1.0,CH3NO2,1.0,CH2Cl2,2.0,,,,,,,,,,,random +,aprotic-612-minT-highconc,,volume,217.35,Mn+2,0.0240226068637763,Hg+2,0.0240226068637763,Ti+,0.0240226068637763,,,,,,,,,,,ClO4-,0.0720678205913289,F6P-,0.0240226068637763,F2O2P-,0.0240226068637763,,,,,,,,,,,C5H5N,1.0,CH3NO2,1.0,CH2Cl2,2.0,,,,,,,,,,,random +,aprotic-612-maxT-highconc,,volume,329.55499999999995,Mn+2,0.0240226068637763,Hg+2,0.0240226068637763,Ti+,0.0240226068637763,,,,,,,,,,,ClO4-,0.0720678205913289,F6P-,0.0240226068637763,F2O2P-,0.0240226068637763,,,,,,,,,,,C5H5N,1.0,CH3NO2,1.0,CH2Cl2,2.0,,,,,,,,,,,random +,aprotic-613-minT-lowconc,,volume,249.18,Mg+2,0.0301408473864664,,,,,,,,,,,,,,,BH4-,0.0602816947729329,,,,,,,,,,,,,,,C4H6O3,1.0,C3H6O,3.0,C4H8O2S,3.0,,,,,,,,,,,random +,aprotic-613-maxT-lowconc,,volume,431.02857142857135,Mg+2,0.0301408473864664,,,,,,,,,,,,,,,BH4-,0.0602816947729329,,,,,,,,,,,,,,,C4H6O3,1.0,C3H6O,3.0,C4H8O2S,3.0,,,,,,,,,,,random +,aprotic-613-minT-highconc,,volume,249.18,Mg+2,0.0640602849700702,,,,,,,,,,,,,,,BH4-,0.1281205699401404,,,,,,,,,,,,,,,C4H6O3,1.0,C3H6O,3.0,C4H8O2S,3.0,,,,,,,,,,,random +,aprotic-613-maxT-highconc,,volume,431.02857142857135,Mg+2,0.0640602849700702,,,,,,,,,,,,,,,BH4-,0.1281205699401404,,,,,,,,,,,,,,,C4H6O3,1.0,C3H6O,3.0,C4H8O2S,3.0,,,,,,,,,,,random +,IL-614-minT-lowconc,,volume,300.0,Rb+,0.0452112710796997,,,,,,,,,,,,,,,F2NO4S2-,0.0452112710796997,,,,,,,,,,,,,,,C3H8NO+,1.0,CHO3-,1.0,,,,,,,,,,,,,random +,IL-614-maxT-lowconc,,volume,400.0,Rb+,0.0452112710796997,,,,,,,,,,,,,,,F2NO4S2-,0.0452112710796997,,,,,,,,,,,,,,,C3H8NO+,1.0,CHO3-,1.0,,,,,,,,,,,,,random +,IL-614-minT-highconc,,volume,300.0,Rb+,0.0960904274551053,,,,,,,,,,,,,,,F2NO4S2-,0.0960904274551053,,,,,,,,,,,,,,,C3H8NO+,1.0,CHO3-,1.0,,,,,,,,,,,,,random +,IL-614-maxT-highconc,,volume,400.0,Rb+,0.0960904274551053,,,,,,,,,,,,,,,F2NO4S2-,0.0960904274551053,,,,,,,,,,,,,,,C3H8NO+,1.0,CHO3-,1.0,,,,,,,,,,,,,random +,IL-615-minT-lowconc,,volume,300.0,In+3,0.0904225421593995,H4N+,0.0904225421593995,,,,,,,,,,,,,NO3-,0.3616901686375986,,,,,,,,,,,,,,,C16H36P+,1,C9H20N+pyro,1,C8H18N+,1,F6P-,3,,,,,,,,,random +,IL-615-maxT-lowconc,,volume,400.0,In+3,0.0904225421593995,H4N+,0.0904225421593995,,,,,,,,,,,,,NO3-,0.3616901686375986,,,,,,,,,,,,,,,C16H36P+,1,C9H20N+pyro,1,C8H18N+,1,F6P-,3,,,,,,,,,random +,IL-615-minT-highconc,,volume,300.0,In+3,0.1921808549102106,H4N+,0.1921808549102106,,,,,,,,,,,,,NO3-,0.7687234196408439,,,,,,,,,,,,,,,C16H36P+,1,C9H20N+pyro,1,C8H18N+,1,F6P-,3,,,,,,,,,random +,IL-615-maxT-highconc,,volume,400.0,In+3,0.1921808549102106,H4N+,0.1921808549102106,,,,,,,,,,,,,NO3-,0.7687234196408439,,,,,,,,,,,,,,,C16H36P+,1,C9H20N+pyro,1,C8H18N+,1,F6P-,3,,,,,,,,,random +,protic-616-minT-lowconc,,volume,309.575,Rb+,0.0180845084318799,Pd+2,0.0180845084318799,,,,,,,,,,,,,C3H7O-,0.0361690168637598,BF4-,0.0180845084318799,,,,,,,,,,,,,C6H15NO2,2.0,C9H19NO,3.0,CH4N2O,1.0,,,,,,,,,,,random +,protic-616-maxT-lowconc,,volume,440.4833333333333,Rb+,0.0180845084318799,Pd+2,0.0180845084318799,,,,,,,,,,,,,C3H7O-,0.0361690168637598,BF4-,0.0180845084318799,,,,,,,,,,,,,C6H15NO2,2.0,C9H19NO,3.0,CH4N2O,1.0,,,,,,,,,,,random +,protic-616-minT-highconc,,volume,309.575,Rb+,0.0384361709820421,Pd+2,0.0384361709820421,,,,,,,,,,,,,C3H7O-,0.0768723419640842,BF4-,0.0384361709820421,,,,,,,,,,,,,C6H15NO2,2.0,C9H19NO,3.0,CH4N2O,1.0,,,,,,,,,,,random +,protic-616-maxT-highconc,,volume,440.4833333333333,Rb+,0.0384361709820421,Pd+2,0.0384361709820421,,,,,,,,,,,,,C3H7O-,0.0768723419640842,BF4-,0.0384361709820421,,,,,,,,,,,,,C6H15NO2,2.0,C9H19NO,3.0,CH4N2O,1.0,,,,,,,,,,,random +,protic-617-minT-lowconc,,volume,260.47875000000005,K+,0.0678169066195496,,,,,,,,,,,,,,,O4P-3,0.0226056355398498,,,,,,,,,,,,,,,C2H6O2,3.0,C6H15NO2,1.0,,,,,,,,,,,,,random +,protic-617-maxT-lowconc,,volume,440.30125,K+,0.0678169066195496,,,,,,,,,,,,,,,O4P-3,0.0226056355398498,,,,,,,,,,,,,,,C2H6O2,3.0,C6H15NO2,1.0,,,,,,,,,,,,,random +,protic-617-minT-highconc,,volume,260.47875000000005,K+,0.1441356411826579,,,,,,,,,,,,,,,O4P-3,0.0480452137275526,,,,,,,,,,,,,,,C2H6O2,3.0,C6H15NO2,1.0,,,,,,,,,,,,,random +,protic-617-maxT-highconc,,volume,440.30125,K+,0.1441356411826579,,,,,,,,,,,,,,,O4P-3,0.0480452137275526,,,,,,,,,,,,,,,C2H6O2,3.0,C6H15NO2,1.0,,,,,,,,,,,,,random +,aprotic-618-minT-lowconc,,volume,299.04,H4N+,0.0452112710796997,,,,,,,,,,,,,,,CH3O-,0.0150704236932332,C4H6F3O2-,0.0150704236932332,F6P-,0.0150704236932332,,,,,,,,,,,CHCl3,1.0,C4H6O3,3.0,C2H4O4S,3.0,,,,,,,,,,,random +,aprotic-618-maxT-lowconc,,volume,451.6842857142857,H4N+,0.0452112710796997,,,,,,,,,,,,,,,CH3O-,0.0150704236932332,C4H6F3O2-,0.0150704236932332,F6P-,0.0150704236932332,,,,,,,,,,,CHCl3,1.0,C4H6O3,3.0,C2H4O4S,3.0,,,,,,,,,,,random +,aprotic-618-minT-highconc,,volume,299.04,H4N+,0.0960904274551053,,,,,,,,,,,,,,,CH3O-,0.0320301424850351,C4H6F3O2-,0.0320301424850351,F6P-,0.0320301424850351,,,,,,,,,,,CHCl3,1.0,C4H6O3,3.0,C2H4O4S,3.0,,,,,,,,,,,random +,aprotic-618-maxT-highconc,,volume,451.6842857142857,H4N+,0.0960904274551053,,,,,,,,,,,,,,,CH3O-,0.0320301424850351,C4H6F3O2-,0.0320301424850351,F6P-,0.0320301424850351,,,,,,,,,,,CHCl3,1.0,C4H6O3,3.0,C2H4O4S,3.0,,,,,,,,,,,random +,aprotic-619-minT-lowconc,,volume,246.75,Sn+2,0.0301408473864664,,,,,,,,,,,,,,,BF4-,0.0602816947729329,,,,,,,,,,,,,,,C4H5F3O2,3.0,,,,,,,,,,,,,,,random +,aprotic-619-maxT-lowconc,,volume,332.5,Sn+2,0.0301408473864664,,,,,,,,,,,,,,,BF4-,0.0602816947729329,,,,,,,,,,,,,,,C4H5F3O2,3.0,,,,,,,,,,,,,,,random +,aprotic-619-minT-highconc,,volume,246.75,Sn+2,0.0640602849700702,,,,,,,,,,,,,,,BF4-,0.1281205699401404,,,,,,,,,,,,,,,C4H5F3O2,3.0,,,,,,,,,,,,,,,random +,aprotic-619-maxT-highconc,,volume,332.5,Sn+2,0.0640602849700702,,,,,,,,,,,,,,,BF4-,0.1281205699401404,,,,,,,,,,,,,,,C4H5F3O2,3.0,,,,,,,,,,,,,,,random +,protic-620-minT-lowconc,,volume,273.105,Be+2,0.0301408473864664,,,,,,,,,,,,,,,NO3-,0.0602816947729329,,,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-620-maxT-lowconc,,volume,446.785,Be+2,0.0301408473864664,,,,,,,,,,,,,,,NO3-,0.0602816947729329,,,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-620-minT-highconc,,volume,273.105,Be+2,0.0640602849700702,,,,,,,,,,,,,,,NO3-,0.1281205699401404,,,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-620-maxT-highconc,,volume,446.785,Be+2,0.0640602849700702,,,,,,,,,,,,,,,NO3-,0.1281205699401404,,,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,aprotic-621-minT-lowconc,,volume,288.225,Pd+2,0.0082202311053999,Cr+3,0.0082202311053999,Y+3,0.0082202311053999,,,,,,,,,,,ClO4-,0.0411011555269997,F2NO4S2-,0.0164404622107999,BF4-,0.0082202311053999,,,,,,,,,,,C3H4O3,1.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,random +,aprotic-621-maxT-lowconc,,volume,416.575,Pd+2,0.0082202311053999,Cr+3,0.0082202311053999,Y+3,0.0082202311053999,,,,,,,,,,,ClO4-,0.0411011555269997,F2NO4S2-,0.0164404622107999,BF4-,0.0082202311053999,,,,,,,,,,,C3H4O3,1.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,random +,aprotic-621-minT-highconc,,volume,288.225,Pd+2,0.0174709868100191,Cr+3,0.0174709868100191,Y+3,0.0174709868100191,,,,,,,,,,,ClO4-,0.0873549340500957,F2NO4S2-,0.0349419736200382,BF4-,0.0174709868100191,,,,,,,,,,,C3H4O3,1.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,random +,aprotic-621-maxT-highconc,,volume,416.575,Pd+2,0.0174709868100191,Cr+3,0.0174709868100191,Y+3,0.0174709868100191,,,,,,,,,,,ClO4-,0.0873549340500957,F2NO4S2-,0.0349419736200382,BF4-,0.0174709868100191,,,,,,,,,,,C3H4O3,1.0,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,random +,aprotic-622-minT-lowconc,,volume,274.69312499999995,Li+,0.0516700240910854,,,,,,,,,,,,,,,CO3-2,0.0129175060227713,C4BO8-,0.0129175060227713,C4H6F3O2-,0.0129175060227713,,,,,,,,,,,CHBr3,2.0,C6H5NO2,3.0,C5H5N,3.0,,,,,,,,,,,random +,aprotic-622-maxT-lowconc,,volume,411.029375,Li+,0.0516700240910854,,,,,,,,,,,,,,,CO3-2,0.0129175060227713,C4BO8-,0.0129175060227713,C4H6F3O2-,0.0129175060227713,,,,,,,,,,,CHBr3,2.0,C6H5NO2,3.0,C5H5N,3.0,,,,,,,,,,,random +,aprotic-622-minT-highconc,,volume,274.69312499999995,Li+,0.1098176313772632,,,,,,,,,,,,,,,CO3-2,0.0274544078443158,C4BO8-,0.0274544078443158,C4H6F3O2-,0.0274544078443158,,,,,,,,,,,CHBr3,2.0,C6H5NO2,3.0,C5H5N,3.0,,,,,,,,,,,random +,aprotic-622-maxT-highconc,,volume,411.029375,Li+,0.1098176313772632,,,,,,,,,,,,,,,CO3-2,0.0274544078443158,C4BO8-,0.0274544078443158,C4H6F3O2-,0.0274544078443158,,,,,,,,,,,CHBr3,2.0,C6H5NO2,3.0,C5H5N,3.0,,,,,,,,,,,random +,aprotic-623-minT-lowconc,,volume,307.65000000000003,Mn+2,0.0322937650569283,,,,,,,,,,,,,,,CF3O3S-,0.0322937650569283,CO3-2,0.0064587530113856,C3H7O-,0.019376259034157,,,,,,,,,,,C3H7NO-dimethyl,3.0,,,,,,,,,,,,,,,random +,aprotic-623-maxT-lowconc,,volume,455.05,Mn+2,0.0322937650569283,,,,,,,,,,,,,,,CF3O3S-,0.0322937650569283,CO3-2,0.0064587530113856,C3H7O-,0.019376259034157,,,,,,,,,,,C3H7NO-dimethyl,3.0,,,,,,,,,,,,,,,random +,aprotic-623-minT-highconc,,volume,307.65000000000003,Mn+2,0.0686360196107895,,,,,,,,,,,,,,,CF3O3S-,0.0686360196107895,CO3-2,0.0137272039221579,C3H7O-,0.0411816117664737,,,,,,,,,,,C3H7NO-dimethyl,3.0,,,,,,,,,,,,,,,random +,aprotic-623-maxT-highconc,,volume,455.05,Mn+2,0.0686360196107895,,,,,,,,,,,,,,,CF3O3S-,0.0686360196107895,CO3-2,0.0137272039221579,C3H7O-,0.0411816117664737,,,,,,,,,,,C3H7NO-dimethyl,3.0,,,,,,,,,,,,,,,random +,protic-624-minT-lowconc,,volume,305.235,Ca+2,0.0301408473864664,,,,,,,,,,,,,,,C2H5O-,0.0301408473864664,NO3-,0.0301408473864664,,,,,,,,,,,,,CH3OH,2.0,CH4N2O,2.0,,,,,,,,,,,,,random +,protic-624-maxT-lowconc,,volume,375.5825,Ca+2,0.0301408473864664,,,,,,,,,,,,,,,C2H5O-,0.0301408473864664,NO3-,0.0301408473864664,,,,,,,,,,,,,CH3OH,2.0,CH4N2O,2.0,,,,,,,,,,,,,random +,protic-624-minT-highconc,,volume,305.235,Ca+2,0.0640602849700702,,,,,,,,,,,,,,,C2H5O-,0.0640602849700702,NO3-,0.0640602849700702,,,,,,,,,,,,,CH3OH,2.0,CH4N2O,2.0,,,,,,,,,,,,,random +,protic-624-maxT-highconc,,volume,375.5825,Ca+2,0.0640602849700702,,,,,,,,,,,,,,,C2H5O-,0.0640602849700702,NO3-,0.0640602849700702,,,,,,,,,,,,,CH3OH,2.0,CH4N2O,2.0,,,,,,,,,,,,,random +,aprotic-625-minT-lowconc,,volume,266.0525,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,C4BO8-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,CH3NO2,3.0,C3H6O3,2.0,,,,,,,,,,,random +,aprotic-625-maxT-lowconc,,volume,349.06166666666667,Mn+2,0.0301408473864664,,,,,,,,,,,,,,,C4BO8-,0.0602816947729329,,,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,CH3NO2,3.0,C3H6O3,2.0,,,,,,,,,,,random +,aprotic-625-minT-highconc,,volume,266.0525,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,C4BO8-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,CH3NO2,3.0,C3H6O3,2.0,,,,,,,,,,,random +,aprotic-625-maxT-highconc,,volume,349.06166666666667,Mn+2,0.0640602849700702,,,,,,,,,,,,,,,C4BO8-,0.1281205699401404,,,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,CH3NO2,3.0,C3H6O3,2.0,,,,,,,,,,,random +,protic-626-minT-lowconc,,volume,328.65000000000003,In+3,0.0226056355398498,,,,,,,,,,,,,,,C2H3O2-,0.0678169066195496,,,,,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,protic-626-maxT-lowconc,,volume,456.95,In+3,0.0226056355398498,,,,,,,,,,,,,,,C2H3O2-,0.0678169066195496,,,,,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,protic-626-minT-highconc,,volume,328.65000000000003,In+3,0.0480452137275526,,,,,,,,,,,,,,,C2H3O2-,0.1441356411826579,,,,,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,protic-626-maxT-highconc,,volume,456.95,In+3,0.0480452137275526,,,,,,,,,,,,,,,C2H3O2-,0.1441356411826579,,,,,,,,,,,,,,,C9H19NO,3.0,,,,,,,,,,,,,,,random +,aprotic-627-minT-lowconc,,volume,240.45,Pd+2,0.0100469491288221,Cr+2,0.0100469491288221,In+3,0.0100469491288221,,,,,,,,,,,Br-,0.0401877965152886,C6H2O4-2,0.0100469491288221,CHO3-,0.0100469491288221,,,,,,,,,,,C6H5F,3.0,,,,,,,,,,,,,,,random +,aprotic-627-maxT-lowconc,,volume,340.1,Pd+2,0.0100469491288221,Cr+2,0.0100469491288221,In+3,0.0100469491288221,,,,,,,,,,,Br-,0.0401877965152886,C6H2O4-2,0.0100469491288221,CHO3-,0.0100469491288221,,,,,,,,,,,C6H5F,3.0,,,,,,,,,,,,,,,random +,aprotic-627-minT-highconc,,volume,240.45,Pd+2,0.0213534283233567,Cr+2,0.0213534283233567,In+3,0.0213534283233567,,,,,,,,,,,Br-,0.0854137132934269,C6H2O4-2,0.0213534283233567,CHO3-,0.0213534283233567,,,,,,,,,,,C6H5F,3.0,,,,,,,,,,,,,,,random +,aprotic-627-maxT-highconc,,volume,340.1,Pd+2,0.0213534283233567,Cr+2,0.0213534283233567,In+3,0.0213534283233567,,,,,,,,,,,Br-,0.0854137132934269,C6H2O4-2,0.0213534283233567,CHO3-,0.0213534283233567,,,,,,,,,,,C6H5F,3.0,,,,,,,,,,,,,,,random +,protic-628-minT-lowconc,,volume,279.825,Cr+3,0.0090422542159399,Tl+3,0.0090422542159399,Rb+,0.0090422542159399,,,,,,,,,,,AsF6-,0.0632957795115796,,,,,,,,,,,,,,,C4H11NO,3.0,C6H15NO2,3.0,CH4N2O,2.0,,,,,,,,,,,random +,protic-628-maxT-lowconc,,volume,404.7,Cr+3,0.0090422542159399,Tl+3,0.0090422542159399,Rb+,0.0090422542159399,,,,,,,,,,,AsF6-,0.0632957795115796,,,,,,,,,,,,,,,C4H11NO,3.0,C6H15NO2,3.0,CH4N2O,2.0,,,,,,,,,,,random +,protic-628-minT-highconc,,volume,279.825,Cr+3,0.019218085491021,Tl+3,0.019218085491021,Rb+,0.019218085491021,,,,,,,,,,,AsF6-,0.1345265984371474,,,,,,,,,,,,,,,C4H11NO,3.0,C6H15NO2,3.0,CH4N2O,2.0,,,,,,,,,,,random +,protic-628-maxT-highconc,,volume,404.7,Cr+3,0.019218085491021,Tl+3,0.019218085491021,Rb+,0.019218085491021,,,,,,,,,,,AsF6-,0.1345265984371474,,,,,,,,,,,,,,,C4H11NO,3.0,C6H15NO2,3.0,CH4N2O,2.0,,,,,,,,,,,random +,IL-629-minT-lowconc,,volume,300.0,V+2,0.180845084318799,,,,,,,,,,,,,,,F2O2P-,0.180845084318799,C4H6F3O2-,0.0904225421593995,C2F6NO4S2-,0.0904225421593995,,,,,,,,,,,C9H18NO+,1,C6H11N2+,1,C2H3O2-,1,BF4-,1,,,,,,,,,random +,IL-629-maxT-lowconc,,volume,400.0,V+2,0.180845084318799,,,,,,,,,,,,,,,F2O2P-,0.180845084318799,C4H6F3O2-,0.0904225421593995,C2F6NO4S2-,0.0904225421593995,,,,,,,,,,,C9H18NO+,1,C6H11N2+,1,C2H3O2-,1,BF4-,1,,,,,,,,,random +,IL-629-minT-highconc,,volume,300.0,V+2,0.3843617098204212,,,,,,,,,,,,,,,F2O2P-,0.3843617098204212,C4H6F3O2-,0.1921808549102106,C2F6NO4S2-,0.1921808549102106,,,,,,,,,,,C9H18NO+,1,C6H11N2+,1,C2H3O2-,1,BF4-,1,,,,,,,,,random +,IL-629-maxT-highconc,,volume,400.0,V+2,0.3843617098204212,,,,,,,,,,,,,,,F2O2P-,0.3843617098204212,C4H6F3O2-,0.1921808549102106,C2F6NO4S2-,0.1921808549102106,,,,,,,,,,,C9H18NO+,1,C6H11N2+,1,C2H3O2-,1,BF4-,1,,,,,,,,,random +,IL-630-minT-lowconc,,volume,300.0,Sr+2,0.0301408473864664,,,,,,,,,,,,,,,NO3-,0.0301408473864664,C2H3O2-,0.0301408473864664,,,,,,,,,,,,,C11H24N+,1.0,C3H8NO+,1.0,C8H20NO+,1.0,C4H6F3O2-,3.0,,,,,,,,,random +,IL-630-maxT-lowconc,,volume,400.0,Sr+2,0.0301408473864664,,,,,,,,,,,,,,,NO3-,0.0301408473864664,C2H3O2-,0.0301408473864664,,,,,,,,,,,,,C11H24N+,1.0,C3H8NO+,1.0,C8H20NO+,1.0,C4H6F3O2-,3.0,,,,,,,,,random +,IL-630-minT-highconc,,volume,300.0,Sr+2,0.0640602849700702,,,,,,,,,,,,,,,NO3-,0.0640602849700702,C2H3O2-,0.0640602849700702,,,,,,,,,,,,,C11H24N+,1.0,C3H8NO+,1.0,C8H20NO+,1.0,C4H6F3O2-,3.0,,,,,,,,,random +,IL-630-maxT-highconc,,volume,400.0,Sr+2,0.0640602849700702,,,,,,,,,,,,,,,NO3-,0.0640602849700702,C2H3O2-,0.0640602849700702,,,,,,,,,,,,,C11H24N+,1.0,C3H8NO+,1.0,C8H20NO+,1.0,C4H6F3O2-,3.0,,,,,,,,,random +,IL-631-minT-lowconc,,volume,300.0,Cu+2,0.0452112710796997,,,,,,,,,,,,,,,O4S-2,0.0452112710796997,,,,,,,,,,,,,,,C16H36P+,2.0,C4H6F3O2-,1.0,NO3-,1.0,,,,,,,,,,,random +,IL-631-maxT-lowconc,,volume,400.0,Cu+2,0.0452112710796997,,,,,,,,,,,,,,,O4S-2,0.0452112710796997,,,,,,,,,,,,,,,C16H36P+,2.0,C4H6F3O2-,1.0,NO3-,1.0,,,,,,,,,,,random +,IL-631-minT-highconc,,volume,300.0,Cu+2,0.0960904274551053,,,,,,,,,,,,,,,O4S-2,0.0960904274551053,,,,,,,,,,,,,,,C16H36P+,2.0,C4H6F3O2-,1.0,NO3-,1.0,,,,,,,,,,,random +,IL-631-maxT-highconc,,volume,400.0,Cu+2,0.0960904274551053,,,,,,,,,,,,,,,O4S-2,0.0960904274551053,,,,,,,,,,,,,,,C16H36P+,2.0,C4H6F3O2-,1.0,NO3-,1.0,,,,,,,,,,,random +,protic-632-minT-lowconc,,volume,275.625,Fe+2,0.0180845084318799,Be+2,0.0180845084318799,,,,,,,,,,,,,C6H2O4-2,0.0180845084318799,C4H6F3O2-,0.0180845084318799,I-,0.0180845084318799,,,,,,,,,,,C9H19NO,3.0,C6H15NO2,3.0,,,,,,,,,,,,,random +,protic-632-maxT-lowconc,,volume,438.9,Fe+2,0.0180845084318799,Be+2,0.0180845084318799,,,,,,,,,,,,,C6H2O4-2,0.0180845084318799,C4H6F3O2-,0.0180845084318799,I-,0.0180845084318799,,,,,,,,,,,C9H19NO,3.0,C6H15NO2,3.0,,,,,,,,,,,,,random +,protic-632-minT-highconc,,volume,275.625,Fe+2,0.0384361709820421,Be+2,0.0384361709820421,,,,,,,,,,,,,C6H2O4-2,0.0384361709820421,C4H6F3O2-,0.0384361709820421,I-,0.0384361709820421,,,,,,,,,,,C9H19NO,3.0,C6H15NO2,3.0,,,,,,,,,,,,,random +,protic-632-maxT-highconc,,volume,438.9,Fe+2,0.0384361709820421,Be+2,0.0384361709820421,,,,,,,,,,,,,C6H2O4-2,0.0384361709820421,C4H6F3O2-,0.0384361709820421,I-,0.0384361709820421,,,,,,,,,,,C9H19NO,3.0,C6H15NO2,3.0,,,,,,,,,,,,,random +,aprotic-633-minT-lowconc,,volume,235.41,Mn+2,0.0150704236932332,Fe+2,0.0150704236932332,,,,,,,,,,,,,F6P-,0.0602816947729329,,,,,,,,,,,,,,,C4H6O3,3.0,,,,,,,,,,,,,,,random +,aprotic-633-maxT-lowconc,,volume,489.25,Mn+2,0.0150704236932332,Fe+2,0.0150704236932332,,,,,,,,,,,,,F6P-,0.0602816947729329,,,,,,,,,,,,,,,C4H6O3,3.0,,,,,,,,,,,,,,,random +,aprotic-633-minT-highconc,,volume,235.41,Mn+2,0.0320301424850351,Fe+2,0.0320301424850351,,,,,,,,,,,,,F6P-,0.1281205699401404,,,,,,,,,,,,,,,C4H6O3,3.0,,,,,,,,,,,,,,,random +,aprotic-633-maxT-highconc,,volume,489.25,Mn+2,0.0320301424850351,Fe+2,0.0320301424850351,,,,,,,,,,,,,F6P-,0.1281205699401404,,,,,,,,,,,,,,,C4H6O3,3.0,,,,,,,,,,,,,,,random +,IL-634-minT-lowconc,,volume,300.0,Zr+4,0.0904225421593995,,,,,,,,,,,,,,,BH4-,0.361690168637598,,,,,,,,,,,,,,,C11H24N+,1,C4H12NO+,1,C12H14N2+2,1,CHO3-,4,,,,,,,,,random +,IL-634-maxT-lowconc,,volume,400.0,Zr+4,0.0904225421593995,,,,,,,,,,,,,,,BH4-,0.361690168637598,,,,,,,,,,,,,,,C11H24N+,1,C4H12NO+,1,C12H14N2+2,1,CHO3-,4,,,,,,,,,random +,IL-634-minT-highconc,,volume,300.0,Zr+4,0.1921808549102106,,,,,,,,,,,,,,,BH4-,0.7687234196408425,,,,,,,,,,,,,,,C11H24N+,1,C4H12NO+,1,C12H14N2+2,1,CHO3-,4,,,,,,,,,random +,IL-634-maxT-highconc,,volume,400.0,Zr+4,0.1921808549102106,,,,,,,,,,,,,,,BH4-,0.7687234196408425,,,,,,,,,,,,,,,C11H24N+,1,C4H12NO+,1,C12H14N2+2,1,CHO3-,4,,,,,,,,,random +,protic-635-minT-lowconc,,volume,190.19,Mn+2,0.0082202311053999,Fe+3,0.0082202311053999,O2V+,0.0328809244215998,,,,,,,,,,,O4S-2,0.0328809244215998,BH4-,0.0082202311053999,,,,,,,,,,,,,CH3OH,1.0,C3H8O,2.0,,,,,,,,,,,,,random +,protic-635-maxT-lowconc,,volume,332.15166666666664,Mn+2,0.0082202311053999,Fe+3,0.0082202311053999,O2V+,0.0328809244215998,,,,,,,,,,,O4S-2,0.0328809244215998,BH4-,0.0082202311053999,,,,,,,,,,,,,CH3OH,1.0,C3H8O,2.0,,,,,,,,,,,,,random +,protic-635-minT-highconc,,volume,190.19,Mn+2,0.0174709868100191,Fe+3,0.0174709868100191,O2V+,0.0698839472400765,,,,,,,,,,,O4S-2,0.0698839472400765,BH4-,0.0174709868100191,,,,,,,,,,,,,CH3OH,1.0,C3H8O,2.0,,,,,,,,,,,,,random +,protic-635-maxT-highconc,,volume,332.15166666666664,Mn+2,0.0174709868100191,Fe+3,0.0174709868100191,O2V+,0.0698839472400765,,,,,,,,,,,O4S-2,0.0698839472400765,BH4-,0.0174709868100191,,,,,,,,,,,,,CH3OH,1.0,C3H8O,2.0,,,,,,,,,,,,,random +,protic-636-minT-lowconc,,volume,286.65000000000003,H4N+,0.0180845084318799,Sr+2,0.0180845084318799,,,,,,,,,,,,,C9H18NO-,0.0361690168637598,C4BO8-,0.0180845084318799,,,,,,,,,,,,,H2O,2.0,,,,,,,,,,,,,,,random +,protic-636-maxT-lowconc,,volume,354.35,H4N+,0.0180845084318799,Sr+2,0.0180845084318799,,,,,,,,,,,,,C9H18NO-,0.0361690168637598,C4BO8-,0.0180845084318799,,,,,,,,,,,,,H2O,2.0,,,,,,,,,,,,,,,random +,protic-636-minT-highconc,,volume,286.65000000000003,H4N+,0.0384361709820421,Sr+2,0.0384361709820421,,,,,,,,,,,,,C9H18NO-,0.0768723419640842,C4BO8-,0.0384361709820421,,,,,,,,,,,,,H2O,2.0,,,,,,,,,,,,,,,random +,protic-636-maxT-highconc,,volume,354.35,H4N+,0.0384361709820421,Sr+2,0.0384361709820421,,,,,,,,,,,,,C9H18NO-,0.0768723419640842,C4BO8-,0.0384361709820421,,,,,,,,,,,,,H2O,2.0,,,,,,,,,,,,,,,random +,IL-637-minT-lowconc,,volume,300.0,Ba+2,0.0904225421593995,Ca+2,0.0904225421593995,,,,,,,,,,,,,F2O2P-,0.180845084318799,I-,0.0904225421593995,C3H7O-,0.0904225421593995,,,,,,,,,,,C9H20N+piper,1,C12H14N2+2,1,C5H14NO+,1,C2F6NO4S2-,4,,,,,,,,,random +,IL-637-maxT-lowconc,,volume,400.0,Ba+2,0.0904225421593995,Ca+2,0.0904225421593995,,,,,,,,,,,,,F2O2P-,0.180845084318799,I-,0.0904225421593995,C3H7O-,0.0904225421593995,,,,,,,,,,,C9H20N+piper,1,C12H14N2+2,1,C5H14NO+,1,C2F6NO4S2-,4,,,,,,,,,random +,IL-637-minT-highconc,,volume,300.0,Ba+2,0.1921808549102106,Ca+2,0.1921808549102106,,,,,,,,,,,,,F2O2P-,0.3843617098204212,I-,0.1921808549102106,C3H7O-,0.1921808549102106,,,,,,,,,,,C9H20N+piper,1,C12H14N2+2,1,C5H14NO+,1,C2F6NO4S2-,4,,,,,,,,,random +,IL-637-maxT-highconc,,volume,400.0,Ba+2,0.1921808549102106,Ca+2,0.1921808549102106,,,,,,,,,,,,,F2O2P-,0.3843617098204212,I-,0.1921808549102106,C3H7O-,0.1921808549102106,,,,,,,,,,,C9H20N+piper,1,C12H14N2+2,1,C5H14NO+,1,C2F6NO4S2-,4,,,,,,,,,random +,aprotic-638-minT-lowconc,,volume,293.475,Cu+,0.0452112710796997,Pt+2,0.0113028177699249,,,,,,,,,,,,,C6H2O4-2,0.0339084533097748,,,,,,,,,,,,,,,C3H3FO3,3.0,C4H5N,3.0,,,,,,,,,,,,,random +,aprotic-638-maxT-lowconc,,volume,416.575,Cu+,0.0452112710796997,Pt+2,0.0113028177699249,,,,,,,,,,,,,C6H2O4-2,0.0339084533097748,,,,,,,,,,,,,,,C3H3FO3,3.0,C4H5N,3.0,,,,,,,,,,,,,random +,aprotic-638-minT-highconc,,volume,293.475,Cu+,0.0960904274551053,Pt+2,0.0240226068637763,,,,,,,,,,,,,C6H2O4-2,0.0720678205913289,,,,,,,,,,,,,,,C3H3FO3,3.0,C4H5N,3.0,,,,,,,,,,,,,random +,aprotic-638-maxT-highconc,,volume,416.575,Cu+,0.0960904274551053,Pt+2,0.0240226068637763,,,,,,,,,,,,,C6H2O4-2,0.0720678205913289,,,,,,,,,,,,,,,C3H3FO3,3.0,C4H5N,3.0,,,,,,,,,,,,,random +,protic-639-minT-lowconc,,volume,273.105,H3O+,0.0226056355398498,K+,0.0226056355398498,,,,,,,,,,,,,BH4-,0.0452112710796997,,,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-639-maxT-lowconc,,volume,446.785,H3O+,0.0226056355398498,K+,0.0226056355398498,,,,,,,,,,,,,BH4-,0.0452112710796997,,,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-639-minT-highconc,,volume,273.105,H3O+,0.0480452137275526,K+,0.0480452137275526,,,,,,,,,,,,,BH4-,0.0960904274551053,,,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-639-maxT-highconc,,volume,446.785,H3O+,0.0480452137275526,K+,0.0480452137275526,,,,,,,,,,,,,BH4-,0.0960904274551053,,,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-640-minT-lowconc,,volume,223.9825,Hf+4,0.0180845084318799,,,,,,,,,,,,,,,F6P-,0.0361690168637598,F-,0.0180845084318799,CF3O3S-,0.0180845084318799,,,,,,,,,,,CH3OH,2.0,C4H11NO,3.0,C2H6O2,1.0,,,,,,,,,,,random +,protic-640-maxT-lowconc,,volume,359.05249999999995,Hf+4,0.0180845084318799,,,,,,,,,,,,,,,F6P-,0.0361690168637598,F-,0.0180845084318799,CF3O3S-,0.0180845084318799,,,,,,,,,,,CH3OH,2.0,C4H11NO,3.0,C2H6O2,1.0,,,,,,,,,,,random +,protic-640-minT-highconc,,volume,223.9825,Hf+4,0.0384361709820421,,,,,,,,,,,,,,,F6P-,0.0768723419640842,F-,0.0384361709820421,CF3O3S-,0.0384361709820421,,,,,,,,,,,CH3OH,2.0,C4H11NO,3.0,C2H6O2,1.0,,,,,,,,,,,random +,protic-640-maxT-highconc,,volume,359.05249999999995,Hf+4,0.0384361709820421,,,,,,,,,,,,,,,F6P-,0.0768723419640842,F-,0.0384361709820421,CF3O3S-,0.0384361709820421,,,,,,,,,,,CH3OH,2.0,C4H11NO,3.0,C2H6O2,1.0,,,,,,,,,,,random +,protic-641-minT-lowconc,,volume,297.54375,Rb+,0.0226056355398498,Co+2,0.0226056355398498,,,,,,,,,,,,,C2H4O2-2,0.0226056355398498,ClO4-,0.0226056355398498,,,,,,,,,,,,,C6H15NO2,3.0,CH4N2O,2.0,H2O,3.0,,,,,,,,,,,random +,protic-641-maxT-lowconc,,volume,398.2875,Rb+,0.0226056355398498,Co+2,0.0226056355398498,,,,,,,,,,,,,C2H4O2-2,0.0226056355398498,ClO4-,0.0226056355398498,,,,,,,,,,,,,C6H15NO2,3.0,CH4N2O,2.0,H2O,3.0,,,,,,,,,,,random +,protic-641-minT-highconc,,volume,297.54375,Rb+,0.0480452137275526,Co+2,0.0480452137275526,,,,,,,,,,,,,C2H4O2-2,0.0480452137275526,ClO4-,0.0480452137275526,,,,,,,,,,,,,C6H15NO2,3.0,CH4N2O,2.0,H2O,3.0,,,,,,,,,,,random +,protic-641-maxT-highconc,,volume,398.2875,Rb+,0.0480452137275526,Co+2,0.0480452137275526,,,,,,,,,,,,,C2H4O2-2,0.0480452137275526,ClO4-,0.0480452137275526,,,,,,,,,,,,,C6H15NO2,3.0,CH4N2O,2.0,H2O,3.0,,,,,,,,,,,random +,aprotic-642-minT-lowconc,,volume,238.8,O2V+,0.0180845084318799,Cr+2,0.0180845084318799,,,,,,,,,,,,,F-,0.0180845084318799,C2H5O-,0.0180845084318799,C4H6F3O2-,0.0180845084318799,,,,,,,,,,,C3H7NO-methyl,2.0,C3H9O4P,2.0,C2H4Cl2-ethane,3.0,,,,,,,,,,,random +,aprotic-642-maxT-lowconc,,volume,388.1428571428571,O2V+,0.0180845084318799,Cr+2,0.0180845084318799,,,,,,,,,,,,,F-,0.0180845084318799,C2H5O-,0.0180845084318799,C4H6F3O2-,0.0180845084318799,,,,,,,,,,,C3H7NO-methyl,2.0,C3H9O4P,2.0,C2H4Cl2-ethane,3.0,,,,,,,,,,,random +,aprotic-642-minT-highconc,,volume,238.8,O2V+,0.0384361709820421,Cr+2,0.0384361709820421,,,,,,,,,,,,,F-,0.0384361709820421,C2H5O-,0.0384361709820421,C4H6F3O2-,0.0384361709820421,,,,,,,,,,,C3H7NO-methyl,2.0,C3H9O4P,2.0,C2H4Cl2-ethane,3.0,,,,,,,,,,,random +,aprotic-642-maxT-highconc,,volume,388.1428571428571,O2V+,0.0384361709820421,Cr+2,0.0384361709820421,,,,,,,,,,,,,F-,0.0384361709820421,C2H5O-,0.0384361709820421,C4H6F3O2-,0.0384361709820421,,,,,,,,,,,C3H7NO-methyl,2.0,C3H9O4P,2.0,C2H4Cl2-ethane,3.0,,,,,,,,,,,random +,aq-643-minT-lowconc,,volume,286.65000000000003,Hf+4,0.0180845084318799,,,,,,,,,,,,,,,I-,0.0723380337275196,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-643-maxT-lowconc,,volume,354.35,Hf+4,0.0180845084318799,,,,,,,,,,,,,,,I-,0.0723380337275196,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-643-minT-highconc,,volume,286.65000000000003,Hf+4,0.0384361709820421,,,,,,,,,,,,,,,I-,0.1537446839281685,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-643-maxT-highconc,,volume,354.35,Hf+4,0.0384361709820421,,,,,,,,,,,,,,,I-,0.1537446839281685,,,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,MS-644-minT,,number,1000.0,Ca+2,2.0,Zn+2,1.0,,,,,,,,,,,,,O4P-3,1.0,Br-,2.0,I-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-644-maxT,,number,1300.0,Ca+2,2.0,Zn+2,1.0,,,,,,,,,,,,,O4P-3,1.0,Br-,2.0,I-,1.0,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-645-minT-lowconc,,volume,241.5,Al+3,0.0113028177699249,Cr+3,0.0113028177699249,,,,,,,,,,,,,C2H3O2-,0.0452112710796997,CF3O3S-,0.0113028177699249,OH-,0.0113028177699249,,,,,,,,,,,C4H6O2,2.0,,,,,,,,,,,,,,,random +,aprotic-645-maxT-lowconc,,volume,453.15,Al+3,0.0113028177699249,Cr+3,0.0113028177699249,,,,,,,,,,,,,C2H3O2-,0.0452112710796997,CF3O3S-,0.0113028177699249,OH-,0.0113028177699249,,,,,,,,,,,C4H6O2,2.0,,,,,,,,,,,,,,,random +,aprotic-645-minT-highconc,,volume,241.5,Al+3,0.0240226068637763,Cr+3,0.0240226068637763,,,,,,,,,,,,,C2H3O2-,0.0960904274551053,CF3O3S-,0.0240226068637763,OH-,0.0240226068637763,,,,,,,,,,,C4H6O2,2.0,,,,,,,,,,,,,,,random +,aprotic-645-maxT-highconc,,volume,453.15,Al+3,0.0240226068637763,Cr+3,0.0240226068637763,,,,,,,,,,,,,C2H3O2-,0.0960904274551053,CF3O3S-,0.0240226068637763,OH-,0.0240226068637763,,,,,,,,,,,C4H6O2,2.0,,,,,,,,,,,,,,,random +,aprotic-646-minT-lowconc,,volume,268.35,Cu+,0.0516700240910854,,,,,,,,,,,,,,,C9H18NO-,0.0129175060227713,Br-,0.0129175060227713,CO3-2,0.0129175060227713,,,,,,,,,,,C3H7NO-dimethyl,3.0,C2H4Cl2-ethane,2.0,C6H15O4P,2.0,,,,,,,,,,,random +,aprotic-646-maxT-lowconc,,volume,424.1071428571428,Cu+,0.0516700240910854,,,,,,,,,,,,,,,C9H18NO-,0.0129175060227713,Br-,0.0129175060227713,CO3-2,0.0129175060227713,,,,,,,,,,,C3H7NO-dimethyl,3.0,C2H4Cl2-ethane,2.0,C6H15O4P,2.0,,,,,,,,,,,random +,aprotic-646-minT-highconc,,volume,268.35,Cu+,0.1098176313772632,,,,,,,,,,,,,,,C9H18NO-,0.0274544078443158,Br-,0.0274544078443158,CO3-2,0.0274544078443158,,,,,,,,,,,C3H7NO-dimethyl,3.0,C2H4Cl2-ethane,2.0,C6H15O4P,2.0,,,,,,,,,,,random +,aprotic-646-maxT-highconc,,volume,424.1071428571428,Cu+,0.1098176313772632,,,,,,,,,,,,,,,C9H18NO-,0.0274544078443158,Br-,0.0274544078443158,CO3-2,0.0274544078443158,,,,,,,,,,,C3H7NO-dimethyl,3.0,C2H4Cl2-ethane,2.0,C6H15O4P,2.0,,,,,,,,,,,random +,MS-647-minT,,number,1000.0,In+3,1.0,Y+3,1.0,,,,,,,,,,,,,O4P-3,1.0,Cl-,3.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,MS-647-maxT,,number,1300.0,In+3,1.0,Y+3,1.0,,,,,,,,,,,,,O4P-3,1.0,Cl-,3.0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,random +,aprotic-648-minT-lowconc,,volume,188.118,Ni+2,0.0150704236932332,Fe+2,0.0150704236932332,,,,,,,,,,,,,F6P-,0.0452112710796997,Br-,0.0150704236932332,,,,,,,,,,,,,C4H8O,2.0,CH3OH,2.0,C4H10O2,1.0,,,,,,,,,,,random +,aprotic-648-maxT-lowconc,,volume,325.166,Ni+2,0.0150704236932332,Fe+2,0.0150704236932332,,,,,,,,,,,,,F6P-,0.0452112710796997,Br-,0.0150704236932332,,,,,,,,,,,,,C4H8O,2.0,CH3OH,2.0,C4H10O2,1.0,,,,,,,,,,,random +,aprotic-648-minT-highconc,,volume,188.118,Ni+2,0.0320301424850351,Fe+2,0.0320301424850351,,,,,,,,,,,,,F6P-,0.0960904274551053,Br-,0.0320301424850351,,,,,,,,,,,,,C4H8O,2.0,CH3OH,2.0,C4H10O2,1.0,,,,,,,,,,,random +,aprotic-648-maxT-highconc,,volume,325.166,Ni+2,0.0320301424850351,Fe+2,0.0320301424850351,,,,,,,,,,,,,F6P-,0.0960904274551053,Br-,0.0320301424850351,,,,,,,,,,,,,C4H8O,2.0,CH3OH,2.0,C4H10O2,1.0,,,,,,,,,,,random +,IL-649-minT-lowconc,,volume,300.0,Cu+2,0.0150704236932332,Cr+2,0.0150704236932332,,,,,,,,,,,,,Br-,0.0452112710796997,NO3-,0.0150704236932332,,,,,,,,,,,,,C3H8NO+,1.0,C12H14N2+2,1.0,AsF6-,3.0,,,,,,,,,,,random +,IL-649-maxT-lowconc,,volume,400.0,Cu+2,0.0150704236932332,Cr+2,0.0150704236932332,,,,,,,,,,,,,Br-,0.0452112710796997,NO3-,0.0150704236932332,,,,,,,,,,,,,C3H8NO+,1.0,C12H14N2+2,1.0,AsF6-,3.0,,,,,,,,,,,random +,IL-649-minT-highconc,,volume,300.0,Cu+2,0.0320301424850351,Cr+2,0.0320301424850351,,,,,,,,,,,,,Br-,0.0960904274551053,NO3-,0.0320301424850351,,,,,,,,,,,,,C3H8NO+,1.0,C12H14N2+2,1.0,AsF6-,3.0,,,,,,,,,,,random +,IL-649-maxT-highconc,,volume,400.0,Cu+2,0.0320301424850351,Cr+2,0.0320301424850351,,,,,,,,,,,,,Br-,0.0960904274551053,NO3-,0.0320301424850351,,,,,,,,,,,,,C3H8NO+,1.0,C12H14N2+2,1.0,AsF6-,3.0,,,,,,,,,,,random +,aq-650-minT-lowconc,,volume,286.65000000000003,Cd+2,0.0452112710796997,,,,,,,,,,,,,,,O4P-3,0.0226056355398498,BH4-,0.0226056355398498,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-650-maxT-lowconc,,volume,354.35,Cd+2,0.0452112710796997,,,,,,,,,,,,,,,O4P-3,0.0226056355398498,BH4-,0.0226056355398498,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-650-minT-highconc,,volume,286.65000000000003,Cd+2,0.0960904274551053,,,,,,,,,,,,,,,O4P-3,0.0480452137275526,BH4-,0.0480452137275526,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-650-maxT-highconc,,volume,354.35,Cd+2,0.0960904274551053,,,,,,,,,,,,,,,O4P-3,0.0480452137275526,BH4-,0.0480452137275526,,,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aprotic-651-minT-lowconc,,volume,221.2,Ag+,0.0452112710796997,,,,,,,,,,,,,,,F-,0.0150704236932332,Cl-,0.0150704236932332,NO3-,0.0150704236932332,,,,,,,,,,,C3H9O4P,2.0,C4H10O2,3.0,C4H8O,1.0,,,,,,,,,,,random +,aprotic-651-maxT-lowconc,,volume,372.5583333333333,Ag+,0.0452112710796997,,,,,,,,,,,,,,,F-,0.0150704236932332,Cl-,0.0150704236932332,NO3-,0.0150704236932332,,,,,,,,,,,C3H9O4P,2.0,C4H10O2,3.0,C4H8O,1.0,,,,,,,,,,,random +,aprotic-651-minT-highconc,,volume,221.2,Ag+,0.0960904274551053,,,,,,,,,,,,,,,F-,0.0320301424850351,Cl-,0.0320301424850351,NO3-,0.0320301424850351,,,,,,,,,,,C3H9O4P,2.0,C4H10O2,3.0,C4H8O,1.0,,,,,,,,,,,random +,aprotic-651-maxT-highconc,,volume,372.5583333333333,Ag+,0.0960904274551053,,,,,,,,,,,,,,,F-,0.0320301424850351,Cl-,0.0320301424850351,NO3-,0.0320301424850351,,,,,,,,,,,C3H9O4P,2.0,C4H10O2,3.0,C4H8O,1.0,,,,,,,,,,,random +,protic-652-minT-lowconc,,volume,273.441,Zn+2,0.0347779008305382,,,,,,,,,,,,,,,ClO4-,0.0347779008305382,BF4-,0.0139111603322153,O4P-3,0.0069555801661076,,,,,,,,,,,CH4N2O,1.0,C6H15NO2,3.0,C2H6O2,1.0,,,,,,,,,,,random +,protic-652-maxT-lowconc,,volume,427.937,Zn+2,0.0347779008305382,,,,,,,,,,,,,,,ClO4-,0.0347779008305382,BF4-,0.0139111603322153,O4P-3,0.0069555801661076,,,,,,,,,,,CH4N2O,1.0,C6H15NO2,3.0,C2H6O2,1.0,,,,,,,,,,,random +,protic-652-minT-highconc,,volume,273.441,Zn+2,0.073915713427004,,,,,,,,,,,,,,,ClO4-,0.073915713427004,BF4-,0.0295662853708016,O4P-3,0.0147831426854008,,,,,,,,,,,CH4N2O,1.0,C6H15NO2,3.0,C2H6O2,1.0,,,,,,,,,,,random +,protic-652-maxT-highconc,,volume,427.937,Zn+2,0.073915713427004,,,,,,,,,,,,,,,ClO4-,0.073915713427004,BF4-,0.0295662853708016,O4P-3,0.0147831426854008,,,,,,,,,,,CH4N2O,1.0,C6H15NO2,3.0,C2H6O2,1.0,,,,,,,,,,,random +,aprotic-653-minT-lowconc,,volume,293.05500000000006,Sr+2,0.0150704236932332,Be+2,0.0150704236932332,Co+2,0.0150704236932332,,,,,,,,,,,C2H4O2-2,0.0452112710796997,,,,,,,,,,,,,,,CH3NO2,3.0,C2H4O4S,1.0,C3H7NO-dimethyl,1.0,,,,,,,,,,,random +,aprotic-653-maxT-lowconc,,volume,396.074,Sr+2,0.0150704236932332,Be+2,0.0150704236932332,Co+2,0.0150704236932332,,,,,,,,,,,C2H4O2-2,0.0452112710796997,,,,,,,,,,,,,,,CH3NO2,3.0,C2H4O4S,1.0,C3H7NO-dimethyl,1.0,,,,,,,,,,,random +,aprotic-653-minT-highconc,,volume,293.05500000000006,Sr+2,0.0320301424850351,Be+2,0.0320301424850351,Co+2,0.0320301424850351,,,,,,,,,,,C2H4O2-2,0.0960904274551053,,,,,,,,,,,,,,,CH3NO2,3.0,C2H4O4S,1.0,C3H7NO-dimethyl,1.0,,,,,,,,,,,random +,aprotic-653-maxT-highconc,,volume,396.074,Sr+2,0.0320301424850351,Be+2,0.0320301424850351,Co+2,0.0320301424850351,,,,,,,,,,,C2H4O2-2,0.0960904274551053,,,,,,,,,,,,,,,CH3NO2,3.0,C2H4O4S,1.0,C3H7NO-dimethyl,1.0,,,,,,,,,,,random +,protic-654-minT-lowconc,,volume,166.95000000000002,Cs+,0.0452112710796997,,,,,,,,,,,,,,,C4H6F3O2-,0.0452112710796997,,,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-654-maxT-lowconc,,volume,333.45,Cs+,0.0452112710796997,,,,,,,,,,,,,,,C4H6F3O2-,0.0452112710796997,,,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-654-minT-highconc,,volume,166.95000000000002,Cs+,0.0960904274551053,,,,,,,,,,,,,,,C4H6F3O2-,0.0960904274551053,,,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,protic-654-maxT-highconc,,volume,333.45,Cs+,0.0960904274551053,,,,,,,,,,,,,,,C4H6F3O2-,0.0960904274551053,,,,,,,,,,,,,,,C2H6O,1.0,,,,,,,,,,,,,,,random +,aprotic-655-minT-lowconc,,volume,263.676,Tl+3,0.0452112710796997,,,,,,,,,,,,,,,O4P-3,0.0452112710796997,,,,,,,,,,,,,,,C4H6O3,3.0,C2H6OS,2.0,,,,,,,,,,,,,random +,aprotic-655-maxT-lowconc,,volume,469.11,Tl+3,0.0452112710796997,,,,,,,,,,,,,,,O4P-3,0.0452112710796997,,,,,,,,,,,,,,,C4H6O3,3.0,C2H6OS,2.0,,,,,,,,,,,,,random +,aprotic-655-minT-highconc,,volume,263.676,Tl+3,0.0960904274551053,,,,,,,,,,,,,,,O4P-3,0.0960904274551053,,,,,,,,,,,,,,,C4H6O3,3.0,C2H6OS,2.0,,,,,,,,,,,,,random +,aprotic-655-maxT-highconc,,volume,469.11,Tl+3,0.0960904274551053,,,,,,,,,,,,,,,O4P-3,0.0960904274551053,,,,,,,,,,,,,,,C4H6O3,3.0,C2H6OS,2.0,,,,,,,,,,,,,random +,aprotic-656-minT-lowconc,,volume,323.71500000000003,Sr+2,0.0150704236932332,Zr+4,0.0150704236932332,,,,,,,,,,,,,O4S-2,0.0301408473864664,CHO3-,0.0150704236932332,C2F6NO4S2-,0.0150704236932332,,,,,,,,,,,C9H19NO,3.0,C2H6OS,1.0,C3H4O3,1.0,,,,,,,,,,,random +,aprotic-656-maxT-lowconc,,volume,460.94,Sr+2,0.0150704236932332,Zr+4,0.0150704236932332,,,,,,,,,,,,,O4S-2,0.0301408473864664,CHO3-,0.0150704236932332,C2F6NO4S2-,0.0150704236932332,,,,,,,,,,,C9H19NO,3.0,C2H6OS,1.0,C3H4O3,1.0,,,,,,,,,,,random 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+,IL-669-maxT-highconc,,volume,400.0,Mg+2,0.0274544078443158,Cr+3,0.0274544078443158,,,,,,,,,,,,,C3H7O-,0.1098176313772632,Br-,0.0274544078443158,,,,,,,,,,,,,C6H15NO2+,1.0,BF4-,1.0,,,,,,,,,,,,,random +,protic-670-minT-lowconc,,volume,273.105,Cu+2,0.0361690168637598,,,,,,,,,,,,,,,O4S-2,0.0180845084318799,I-,0.0361690168637598,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-670-maxT-lowconc,,volume,446.785,Cu+2,0.0361690168637598,,,,,,,,,,,,,,,O4S-2,0.0180845084318799,I-,0.0361690168637598,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-670-minT-highconc,,volume,273.105,Cu+2,0.0768723419640842,,,,,,,,,,,,,,,O4S-2,0.0384361709820421,I-,0.0768723419640842,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,protic-670-maxT-highconc,,volume,446.785,Cu+2,0.0768723419640842,,,,,,,,,,,,,,,O4S-2,0.0384361709820421,I-,0.0768723419640842,,,,,,,,,,,,,C2H6O2,3.0,,,,,,,,,,,,,,,random +,aq-671-minT-lowconc,,volume,286.65000000000003,OV+2,0.0180845084318799,Cu+,0.0180845084318799,,,,,,,,,,,,,Cl-,0.0180845084318799,Br-,0.0180845084318799,BF4-,0.0180845084318799,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-671-maxT-lowconc,,volume,354.35,OV+2,0.0180845084318799,Cu+,0.0180845084318799,,,,,,,,,,,,,Cl-,0.0180845084318799,Br-,0.0180845084318799,BF4-,0.0180845084318799,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-671-minT-highconc,,volume,286.65000000000003,OV+2,0.03843617098204213,Cu+,0.03843617098204213,,,,,,,,,,,,,Cl-,0.03843617098204213,Br-,0.03843617098204213,BF4-,0.03843617098204213,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-671-maxT-highconc,,volume,354.35,OV+2,0.03843617098204213,Cu+,0.03843617098204213,,,,,,,,,,,,,Cl-,0.03843617098204213,Br-,0.03843617098204213,BF4-,0.03843617098204213,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,protic-672-minT-lowconc,,volume,426.3,Mn+2,0.0322937650569283,,,,,,,,,,,,,,,ClO4-,0.0322937650569283,C2H4O2-2,0.0064587530113856,F2O2P-,0.019376259034157,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-672-maxT-lowconc,,volume,430.35,Mn+2,0.0322937650569283,,,,,,,,,,,,,,,ClO4-,0.0322937650569283,C2H4O2-2,0.0064587530113856,F2O2P-,0.019376259034157,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-672-minT-highconc,,volume,426.3,Mn+2,0.0686360196107895,,,,,,,,,,,,,,,ClO4-,0.0686360196107895,C2H4O2-2,0.0137272039221579,F2O2P-,0.0411816117664737,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,protic-672-maxT-highconc,,volume,430.35,Mn+2,0.0686360196107895,,,,,,,,,,,,,,,ClO4-,0.0686360196107895,C2H4O2-2,0.0137272039221579,F2O2P-,0.0411816117664737,,,,,,,,,,,CH4N2O,2.0,,,,,,,,,,,,,,,random +,aprotic-673-minT-lowconc,,volume,308.475,Cd+2,0.0113028177699249,Zr+4,0.0113028177699249,,,,,,,,,,,,,CH3O-,0.0452112710796997,F6P-,0.0113028177699249,I-,0.0113028177699249,,,,,,,,,,,C3H7NO-methyl,3.0,C3H3FO3,1.0,C2H4O4S,3.0,,,,,,,,,,,random +,aprotic-673-maxT-lowconc,,volume,434.2857142857142,Cd+2,0.0113028177699249,Zr+4,0.0113028177699249,,,,,,,,,,,,,CH3O-,0.0452112710796997,F6P-,0.0113028177699249,I-,0.0113028177699249,,,,,,,,,,,C3H7NO-methyl,3.0,C3H3FO3,1.0,C2H4O4S,3.0,,,,,,,,,,,random +,aprotic-673-minT-highconc,,volume,308.475,Cd+2,0.0240226068637763,Zr+4,0.0240226068637763,,,,,,,,,,,,,CH3O-,0.0960904274551053,F6P-,0.0240226068637763,I-,0.0240226068637763,,,,,,,,,,,C3H7NO-methyl,3.0,C3H3FO3,1.0,C2H4O4S,3.0,,,,,,,,,,,random +,aprotic-673-maxT-highconc,,volume,434.2857142857142,Cd+2,0.0240226068637763,Zr+4,0.0240226068637763,,,,,,,,,,,,,CH3O-,0.0960904274551053,F6P-,0.0240226068637763,I-,0.0240226068637763,,,,,,,,,,,C3H7NO-methyl,3.0,C3H3FO3,1.0,C2H4O4S,3.0,,,,,,,,,,,random +,aprotic-674-minT-lowconc,,volume,239.4,O2V+,0.0180845084318799,OV+2,0.0180845084318799,,,,,,,,,,,,,BF4-,0.0180845084318799,F2NO4S2-,0.0180845084318799,CHO3-,0.0180845084318799,,,,,,,,,,,C2H3N,1.0,,,,,,,,,,,,,,,random +,aprotic-674-maxT-lowconc,,volume,337.25,O2V+,0.0180845084318799,OV+2,0.0180845084318799,,,,,,,,,,,,,BF4-,0.0180845084318799,F2NO4S2-,0.0180845084318799,CHO3-,0.0180845084318799,,,,,,,,,,,C2H3N,1.0,,,,,,,,,,,,,,,random +,aprotic-674-minT-highconc,,volume,239.4,O2V+,0.0384361709820421,OV+2,0.0384361709820421,,,,,,,,,,,,,BF4-,0.0384361709820421,F2NO4S2-,0.0384361709820421,CHO3-,0.0384361709820421,,,,,,,,,,,C2H3N,1.0,,,,,,,,,,,,,,,random +,aprotic-674-maxT-highconc,,volume,337.25,O2V+,0.0384361709820421,OV+2,0.0384361709820421,,,,,,,,,,,,,BF4-,0.0384361709820421,F2NO4S2-,0.0384361709820421,CHO3-,0.0384361709820421,,,,,,,,,,,C2H3N,1.0,,,,,,,,,,,,,,,random +,aprotic-675-minT-lowconc,,volume,235.41,Ca+2,0.0301408473864664,,,,,,,,,,,,,,,AsF6-,0.0301408473864664,C4H6F3O2-,0.0150704236932332,NO3-,0.0150704236932332,,,,,,,,,,,C4H6O3,2.0,,,,,,,,,,,,,,,random +,aprotic-675-maxT-lowconc,,volume,489.25,Ca+2,0.0301408473864664,,,,,,,,,,,,,,,AsF6-,0.0301408473864664,C4H6F3O2-,0.0150704236932332,NO3-,0.0150704236932332,,,,,,,,,,,C4H6O3,2.0,,,,,,,,,,,,,,,random +,aprotic-675-minT-highconc,,volume,235.41,Ca+2,0.0640602849700702,,,,,,,,,,,,,,,AsF6-,0.0640602849700702,C4H6F3O2-,0.0320301424850351,NO3-,0.0320301424850351,,,,,,,,,,,C4H6O3,2.0,,,,,,,,,,,,,,,random +,aprotic-675-maxT-highconc,,volume,489.25,Ca+2,0.0640602849700702,,,,,,,,,,,,,,,AsF6-,0.0640602849700702,C4H6F3O2-,0.0320301424850351,NO3-,0.0320301424850351,,,,,,,,,,,C4H6O3,2.0,,,,,,,,,,,,,,,random +,aprotic-676-minT-lowconc,,volume,234.234,Co+2,0.0301408473864664,,,,,,,,,,,,,,,F6P-,0.0301408473864664,Br-,0.0150704236932332,C2F6NO4S2-,0.0150704236932332,,,,,,,,,,,C4H6O2,3.0,CH3OH,1.0,C4H5N,1.0,,,,,,,,,,,random +,aprotic-676-maxT-lowconc,,volume,412.813,Co+2,0.0301408473864664,,,,,,,,,,,,,,,F6P-,0.0301408473864664,Br-,0.0150704236932332,C2F6NO4S2-,0.0150704236932332,,,,,,,,,,,C4H6O2,3.0,CH3OH,1.0,C4H5N,1.0,,,,,,,,,,,random +,aprotic-676-minT-highconc,,volume,234.234,Co+2,0.0640602849700702,,,,,,,,,,,,,,,F6P-,0.0640602849700702,Br-,0.0320301424850351,C2F6NO4S2-,0.0320301424850351,,,,,,,,,,,C4H6O2,3.0,CH3OH,1.0,C4H5N,1.0,,,,,,,,,,,random +,aprotic-676-maxT-highconc,,volume,412.813,Co+2,0.0640602849700702,,,,,,,,,,,,,,,F6P-,0.0640602849700702,Br-,0.0320301424850351,C2F6NO4S2-,0.0320301424850351,,,,,,,,,,,C4H6O2,3.0,CH3OH,1.0,C4H5N,1.0,,,,,,,,,,,random +,protic-677-minT-lowconc,,volume,286.44,Fe+3,0.0226056355398498,,,,,,,,,,,,,,,Br-,0.0226056355398498,F6P-,0.0226056355398498,C4H6F3O2-,0.0226056355398498,,,,,,,,,,,CH4N2O,2.0,C3H8O,3.0,,,,,,,,,,,,,random +,protic-677-maxT-lowconc,,volume,374.8320000000001,Fe+3,0.0226056355398498,,,,,,,,,,,,,,,Br-,0.0226056355398498,F6P-,0.0226056355398498,C4H6F3O2-,0.0226056355398498,,,,,,,,,,,CH4N2O,2.0,C3H8O,3.0,,,,,,,,,,,,,random +,protic-677-minT-highconc,,volume,286.44,Fe+3,0.0480452137275526,,,,,,,,,,,,,,,Br-,0.0480452137275526,F6P-,0.0480452137275526,C4H6F3O2-,0.0480452137275526,,,,,,,,,,,CH4N2O,2.0,C3H8O,3.0,,,,,,,,,,,,,random +,protic-677-maxT-highconc,,volume,374.8320000000001,Fe+3,0.0480452137275526,,,,,,,,,,,,,,,Br-,0.0480452137275526,F6P-,0.0480452137275526,C4H6F3O2-,0.0480452137275526,,,,,,,,,,,CH4N2O,2.0,C3H8O,3.0,,,,,,,,,,,,,random +,protic-678-minT-lowconc,,volume,266.525,Zn+2,0.0129175060227713,Fe+2,0.0129175060227713,O2V+,0.0129175060227713,,,,,,,,,,,C3H7O-,0.038752518068314,C2H4O2-2,0.0129175060227713,,,,,,,,,,,,,CH4N2O,2.0,C2H6O,1.0,C3H8O,3.0,,,,,,,,,,,random +,protic-678-maxT-lowconc,,volume,367.935,Zn+2,0.0129175060227713,Fe+2,0.0129175060227713,O2V+,0.0129175060227713,,,,,,,,,,,C3H7O-,0.038752518068314,C2H4O2-2,0.0129175060227713,,,,,,,,,,,,,CH4N2O,2.0,C2H6O,1.0,C3H8O,3.0,,,,,,,,,,,random +,protic-678-minT-highconc,,volume,266.525,Zn+2,0.0274544078443158,Fe+2,0.0274544078443158,O2V+,0.0274544078443158,,,,,,,,,,,C3H7O-,0.0823632235329474,C2H4O2-2,0.0274544078443158,,,,,,,,,,,,,CH4N2O,2.0,C2H6O,1.0,C3H8O,3.0,,,,,,,,,,,random +,protic-678-maxT-highconc,,volume,367.935,Zn+2,0.0274544078443158,Fe+2,0.0274544078443158,O2V+,0.0274544078443158,,,,,,,,,,,C3H7O-,0.0823632235329474,C2H4O2-2,0.0274544078443158,,,,,,,,,,,,,CH4N2O,2.0,C2H6O,1.0,C3H8O,3.0,,,,,,,,,,,random +,aprotic-679-minT-lowconc,,volume,231.4725,OV+2,0.0301408473864664,,,,,,,,,,,,,,,C3H7O-,0.0301408473864664,NO3-,0.0301408473864664,,,,,,,,,,,,,C5H5N,3.0,CHCl3,3.0,,,,,,,,,,,,,random +,aprotic-679-maxT-lowconc,,volume,343.14,OV+2,0.0301408473864664,,,,,,,,,,,,,,,C3H7O-,0.0301408473864664,NO3-,0.0301408473864664,,,,,,,,,,,,,C5H5N,3.0,CHCl3,3.0,,,,,,,,,,,,,random +,aprotic-679-minT-highconc,,volume,231.4725,OV+2,0.0640602849700702,,,,,,,,,,,,,,,C3H7O-,0.0640602849700702,NO3-,0.0640602849700702,,,,,,,,,,,,,C5H5N,3.0,CHCl3,3.0,,,,,,,,,,,,,random +,aprotic-679-maxT-highconc,,volume,343.14,OV+2,0.0640602849700702,,,,,,,,,,,,,,,C3H7O-,0.0640602849700702,NO3-,0.0640602849700702,,,,,,,,,,,,,C5H5N,3.0,CHCl3,3.0,,,,,,,,,,,,,random +,aprotic-680-minT-lowconc,,volume,285.52124999999995,Rb+,0.0150704236932332,Cr+3,0.0150704236932332,,,,,,,,,,,,,C2F6NO4S2-,0.0452112710796997,C9H18NO-,0.0150704236932332,,,,,,,,,,,,,C3H6O3,2.0,C6H5NO2,3.0,C3H8O3S,3.0,,,,,,,,,,,random +,aprotic-680-maxT-lowconc,,volume,410.720625,Rb+,0.0150704236932332,Cr+3,0.0150704236932332,,,,,,,,,,,,,C2F6NO4S2-,0.0452112710796997,C9H18NO-,0.0150704236932332,,,,,,,,,,,,,C3H6O3,2.0,C6H5NO2,3.0,C3H8O3S,3.0,,,,,,,,,,,random +,aprotic-680-minT-highconc,,volume,285.52124999999995,Rb+,0.0320301424850351,Cr+3,0.0320301424850351,,,,,,,,,,,,,C2F6NO4S2-,0.0960904274551053,C9H18NO-,0.0320301424850351,,,,,,,,,,,,,C3H6O3,2.0,C6H5NO2,3.0,C3H8O3S,3.0,,,,,,,,,,,random +,aprotic-680-maxT-highconc,,volume,410.720625,Rb+,0.0320301424850351,Cr+3,0.0320301424850351,,,,,,,,,,,,,C2F6NO4S2-,0.0960904274551053,C9H18NO-,0.0320301424850351,,,,,,,,,,,,,C3H6O3,2.0,C6H5NO2,3.0,C3H8O3S,3.0,,,,,,,,,,,random +,aprotic-681-minT-lowconc,,volume,222.285,Cu+,0.0100469491288221,Hg+2,0.0100469491288221,Fe+3,0.0100469491288221,,,,,,,,,,,C2H5O-,0.0602816947729329,,,,,,,,,,,,,,,CH3NO2,1.0,C4H8O2,3.0,C6H5F,2.0,,,,,,,,,,,random +,aprotic-681-maxT-lowconc,,volume,338.9125,Cu+,0.0100469491288221,Hg+2,0.0100469491288221,Fe+3,0.0100469491288221,,,,,,,,,,,C2H5O-,0.0602816947729329,,,,,,,,,,,,,,,CH3NO2,1.0,C4H8O2,3.0,C6H5F,2.0,,,,,,,,,,,random +,aprotic-681-minT-highconc,,volume,222.285,Cu+,0.0213534283233567,Hg+2,0.0213534283233567,Fe+3,0.0213534283233567,,,,,,,,,,,C2H5O-,0.1281205699401404,,,,,,,,,,,,,,,CH3NO2,1.0,C4H8O2,3.0,C6H5F,2.0,,,,,,,,,,,random +,aprotic-681-maxT-highconc,,volume,338.9125,Cu+,0.0213534283233567,Hg+2,0.0213534283233567,Fe+3,0.0213534283233567,,,,,,,,,,,C2H5O-,0.1281205699401404,,,,,,,,,,,,,,,CH3NO2,1.0,C4H8O2,3.0,C6H5F,2.0,,,,,,,,,,,random +,aq-682-minT-lowconc,,volume,286.65000000000003,Pb+2,0.0113028177699249,Hf+4,0.0113028177699249,,,,,,,,,,,,,F-,0.0452112710796997,C4BO8-,0.0113028177699249,C2H5O-,0.0113028177699249,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-682-maxT-lowconc,,volume,354.35,Pb+2,0.0113028177699249,Hf+4,0.0113028177699249,,,,,,,,,,,,,F-,0.0452112710796997,C4BO8-,0.0113028177699249,C2H5O-,0.0113028177699249,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-682-minT-highconc,,volume,286.65000000000003,Pb+2,0.0240226068637763,Hf+4,0.0240226068637763,,,,,,,,,,,,,F-,0.0960904274551053,C4BO8-,0.0240226068637763,C2H5O-,0.0240226068637763,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aq-682-maxT-highconc,,volume,354.35,Pb+2,0.0240226068637763,Hf+4,0.0240226068637763,,,,,,,,,,,,,F-,0.0960904274551053,C4BO8-,0.0240226068637763,C2H5O-,0.0240226068637763,,,,,,,,,,,H2O,1.0,,,,,,,,,,,,,,,random +,aprotic-683-minT-lowconc,,volume,264.33750000000003,Cr+2,0.0150704236932332,Ag+2,0.0150704236932332,,,,,,,,,,,,,NO3-,0.0301408473864664,Cl-,0.0150704236932332,F2O2P-,0.0150704236932332,,,,,,,,,,,C3H7NO-methyl,1.0,C2H6OS,1.0,,,,,,,,,,,,,random +,aprotic-683-maxT-lowconc,,volume,421.8,Cr+2,0.0150704236932332,Ag+2,0.0150704236932332,,,,,,,,,,,,,NO3-,0.0301408473864664,Cl-,0.0150704236932332,F2O2P-,0.0150704236932332,,,,,,,,,,,C3H7NO-methyl,1.0,C2H6OS,1.0,,,,,,,,,,,,,random +,aprotic-683-minT-highconc,,volume,264.33750000000003,Cr+2,0.0320301424850351,Ag+2,0.0320301424850351,,,,,,,,,,,,,NO3-,0.0640602849700702,Cl-,0.0320301424850351,F2O2P-,0.0320301424850351,,,,,,,,,,,C3H7NO-methyl,1.0,C2H6OS,1.0,,,,,,,,,,,,,random +,aprotic-683-maxT-highconc,,volume,421.8,Cr+2,0.0320301424850351,Ag+2,0.0320301424850351,,,,,,,,,,,,,NO3-,0.0640602849700702,Cl-,0.0320301424850351,F2O2P-,0.0320301424850351,,,,,,,,,,,C3H7NO-methyl,1.0,C2H6OS,1.0,,,,,,,,,,,,,random +,protic-684-minT-lowconc,,volume,270.90000000000003,Co+2,0.038752518068314,In+3,0.0129175060227713,,,,,,,,,,,,,O4P-3,0.038752518068314,,,,,,,,,,,,,,,C4H11NO,1.0,H2O,2.0,,,,,,,,,,,,,random +,protic-684-maxT-lowconc,,volume,360.05,Co+2,0.038752518068314,In+3,0.0129175060227713,,,,,,,,,,,,,O4P-3,0.038752518068314,,,,,,,,,,,,,,,C4H11NO,1.0,H2O,2.0,,,,,,,,,,,,,random +,protic-684-minT-highconc,,volume,270.90000000000003,Co+2,0.0823632235329474,In+3,0.0274544078443158,,,,,,,,,,,,,O4P-3,0.0823632235329474,,,,,,,,,,,,,,,C4H11NO,1.0,H2O,2.0,,,,,,,,,,,,,random +,protic-684-maxT-highconc,,volume,360.05,Co+2,0.0823632235329474,In+3,0.0274544078443158,,,,,,,,,,,,,O4P-3,0.0823632235329474,,,,,,,,,,,,,,,C4H11NO,1.0,H2O,2.0,,,,,,,,,,,,,random +,aprotic-685-minT-lowconc,,volume,281.1375,Cu+2,0.0452112710796997,,,,,,,,,,,,,,,O4S-2,0.0452112710796997,,,,,,,,,,,,,,,C4H8O,2.0,C2H4O4S,2.0,,,,,,,,,,,,,random +,aprotic-685-maxT-lowconc,,volume,390.45,Cu+2,0.0452112710796997,,,,,,,,,,,,,,,O4S-2,0.0452112710796997,,,,,,,,,,,,,,,C4H8O,2.0,C2H4O4S,2.0,,,,,,,,,,,,,random +,aprotic-685-minT-highconc,,volume,281.1375,Cu+2,0.0960904274551053,,,,,,,,,,,,,,,O4S-2,0.0960904274551053,,,,,,,,,,,,,,,C4H8O,2.0,C2H4O4S,2.0,,,,,,,,,,,,,random +,aprotic-685-maxT-highconc,,volume,390.45,Cu+2,0.0960904274551053,,,,,,,,,,,,,,,O4S-2,0.0960904274551053,,,,,,,,,,,,,,,C4H8O,2.0,C2H4O4S,2.0,,,,,,,,,,,,,random +,IL-686-minT-lowconc,,volume,300.0,Rb+,0.0150704236932332,Ag+2,0.0150704236932332,Ca+2,0.0150704236932332,,,,,,,,,,,O4S-2,0.0150704236932332,NO3-,0.0150704236932332,CO3-2,0.0150704236932332,,,,,,,,,,,C6H11N2+,3.0,Cl-,1.0,F6P-,1.0,Br-,1.0,,,,,,,,,random +,IL-686-maxT-lowconc,,volume,400.0,Rb+,0.0150704236932332,Ag+2,0.0150704236932332,Ca+2,0.0150704236932332,,,,,,,,,,,O4S-2,0.0150704236932332,NO3-,0.0150704236932332,CO3-2,0.0150704236932332,,,,,,,,,,,C6H11N2+,3.0,Cl-,1.0,F6P-,1.0,Br-,1.0,,,,,,,,,random +,IL-686-minT-highconc,,volume,300.0,Rb+,0.0320301424850351,Ag+2,0.0320301424850351,Ca+2,0.0320301424850351,,,,,,,,,,,O4S-2,0.0320301424850351,NO3-,0.0320301424850351,CO3-2,0.0320301424850351,,,,,,,,,,,C6H11N2+,3.0,Cl-,1.0,F6P-,1.0,Br-,1.0,,,,,,,,,random +,IL-686-maxT-highconc,,volume,400.0,Rb+,0.0320301424850351,Ag+2,0.0320301424850351,Ca+2,0.0320301424850351,,,,,,,,,,,O4S-2,0.0320301424850351,NO3-,0.0320301424850351,CO3-2,0.0320301424850351,,,,,,,,,,,C6H11N2+,3.0,Cl-,1.0,F6P-,1.0,Br-,1.0,,,,,,,,,random +,protic-687-minT-lowconc,,volume,234.15,Pd+2,0.0301408473864664,,,,,,,,,,,,,,,Cl-,0.0301408473864664,F-,0.0150704236932332,C2H5O-,0.0150704236932332,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-687-maxT-lowconc,,volume,355.3,Pd+2,0.0301408473864664,,,,,,,,,,,,,,,Cl-,0.0301408473864664,F-,0.0150704236932332,C2H5O-,0.0150704236932332,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-687-minT-highconc,,volume,234.15,Pd+2,0.0640602849700702,,,,,,,,,,,,,,,Cl-,0.0640602849700702,F-,0.0320301424850351,C2H5O-,0.0320301424850351,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,protic-687-maxT-highconc,,volume,355.3,Pd+2,0.0640602849700702,,,,,,,,,,,,,,,Cl-,0.0640602849700702,F-,0.0320301424850351,C2H5O-,0.0320301424850351,,,,,,,,,,,C4H11NO,1.0,,,,,,,,,,,,,,,random +,aprotic-688-minT-lowconc,,volume,205.8,In+3,0.0150704236932332,Ni+2,0.0150704236932332,,,,,,,,,,,,,F2NO4S2-,0.0452112710796997,C6H2O4-2,0.0150704236932332,,,,,,,,,,,,,C3H9O4P,1.0,C4H8O,1.0,,,,,,,,,,,,,random +,aprotic-688-maxT-lowconc,,volume,384.275,In+3,0.0150704236932332,Ni+2,0.0150704236932332,,,,,,,,,,,,,F2NO4S2-,0.0452112710796997,C6H2O4-2,0.0150704236932332,,,,,,,,,,,,,C3H9O4P,1.0,C4H8O,1.0,,,,,,,,,,,,,random +,aprotic-688-minT-highconc,,volume,205.8,In+3,0.0320301424850351,Ni+2,0.0320301424850351,,,,,,,,,,,,,F2NO4S2-,0.0960904274551053,C6H2O4-2,0.0320301424850351,,,,,,,,,,,,,C3H9O4P,1.0,C4H8O,1.0,,,,,,,,,,,,,random +,aprotic-688-maxT-highconc,,volume,384.275,In+3,0.0320301424850351,Ni+2,0.0320301424850351,,,,,,,,,,,,,F2NO4S2-,0.0960904274551053,C6H2O4-2,0.0320301424850351,,,,,,,,,,,,,C3H9O4P,1.0,C4H8O,1.0,,,,,,,,,,,,,random +,protic-689-minT-lowconc,,volume,188.412,Cd+2,0.0100469491288221,Pb+2,0.0100469491288221,Cu+2,0.0100469491288221,,,,,,,,,,,C9H18NO-,0.0401877965152886,F6P-,0.0100469491288221,F2O2P-,0.0100469491288221,,,,,,,,,,,C6H15NO2,1.0,CH3OH,3.0,C2H6O,1.0,,,,,,,,,,,random +,protic-689-maxT-lowconc,,volume,343.34899999999993,Cd+2,0.0100469491288221,Pb+2,0.0100469491288221,Cu+2,0.0100469491288221,,,,,,,,,,,C9H18NO-,0.0401877965152886,F6P-,0.0100469491288221,F2O2P-,0.0100469491288221,,,,,,,,,,,C6H15NO2,1.0,CH3OH,3.0,C2H6O,1.0,,,,,,,,,,,random +,protic-689-minT-highconc,,volume,188.412,Cd+2,0.0213534283233567,Pb+2,0.0213534283233567,Cu+2,0.0213534283233567,,,,,,,,,,,C9H18NO-,0.0854137132934269,F6P-,0.0213534283233567,F2O2P-,0.0213534283233567,,,,,,,,,,,C6H15NO2,1.0,CH3OH,3.0,C2H6O,1.0,,,,,,,,,,,random +,protic-689-maxT-highconc,,volume,343.34899999999993,Cd+2,0.0213534283233567,Pb+2,0.0213534283233567,Cu+2,0.0213534283233567,,,,,,,,,,,C9H18NO-,0.0854137132934269,F6P-,0.0213534283233567,F2O2P-,0.0213534283233567,,,,,,,,,,,C6H15NO2,1.0,CH3OH,3.0,C2H6O,1.0,,,,,,,,,,,random +,aprotic-690-minT-lowconc,,volume,292.635,V+3,0.0113028177699249,Y+3,0.0113028177699249,,,,,,,,,,,,,F2NO4S2-,0.0565140888496246,CH3O-,0.0113028177699249,,,,,,,,,,,,,C6H5NO2,1.0,,,,,,,,,,,,,,,random +,aprotic-690-maxT-lowconc,,volume,459.705,V+3,0.0113028177699249,Y+3,0.0113028177699249,,,,,,,,,,,,,F2NO4S2-,0.0565140888496246,CH3O-,0.0113028177699249,,,,,,,,,,,,,C6H5NO2,1.0,,,,,,,,,,,,,,,random +,aprotic-690-minT-highconc,,volume,292.635,V+3,0.0240226068637763,Y+3,0.0240226068637763,,,,,,,,,,,,,F2NO4S2-,0.1201130343188816,CH3O-,0.0240226068637763,,,,,,,,,,,,,C6H5NO2,1.0,,,,,,,,,,,,,,,random +,aprotic-690-maxT-highconc,,volume,459.705,V+3,0.0240226068637763,Y+3,0.0240226068637763,,,,,,,,,,,,,F2NO4S2-,0.1201130343188816,CH3O-,0.0240226068637763,,,,,,,,,,,,,C6H5NO2,1.0,,,,,,,,,,,,,,,random +,aprotic-691-minT-lowconc,,volume,249.9,H4N+,0.0150704236932332,V+3,0.0150704236932332,,,,,,,,,,,,,NO3-,0.0452112710796997,Br-,0.0150704236932332,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,,,random +,aprotic-691-maxT-lowconc,,volume,338.2,H4N+,0.0150704236932332,V+3,0.0150704236932332,,,,,,,,,,,,,NO3-,0.0452112710796997,Br-,0.0150704236932332,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,,,random +,aprotic-691-minT-highconc,,volume,249.9,H4N+,0.0320301424850351,V+3,0.0320301424850351,,,,,,,,,,,,,NO3-,0.0960904274551053,Br-,0.0320301424850351,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,,,random +,aprotic-691-maxT-highconc,,volume,338.2,H4N+,0.0320301424850351,V+3,0.0320301424850351,,,,,,,,,,,,,NO3-,0.0960904274551053,Br-,0.0320301424850351,,,,,,,,,,,,,C2H4Cl2-ethane,1.0,,,,,,,,,,,,,,,random +,aprotic-692-minT-lowconc,,volume,202.23,Ca+2,0.0452112710796997,,,,,,,,,,,,,,,O4S-2,0.0452112710796997,,,,,,,,,,,,,,,CH3OH,2.0,C3H9O4P,1.0,,,,,,,,,,,,,random +,aprotic-692-maxT-lowconc,,volume,362.7099999999999,Ca+2,0.0452112710796997,,,,,,,,,,,,,,,O4S-2,0.0452112710796997,,,,,,,,,,,,,,,CH3OH,2.0,C3H9O4P,1.0,,,,,,,,,,,,,random +,aprotic-692-minT-highconc,,volume,202.23,Ca+2,0.0960904274551053,,,,,,,,,,,,,,,O4S-2,0.0960904274551053,,,,,,,,,,,,,,,CH3OH,2.0,C3H9O4P,1.0,,,,,,,,,,,,,random +,aprotic-692-maxT-highconc,,volume,362.7099999999999,Ca+2,0.0960904274551053,,,,,,,,,,,,,,,O4S-2,0.0960904274551053,,,,,,,,,,,,,,,CH3OH,2.0,C3H9O4P,1.0,,,,,,,,,,,,,random +,aprotic-693-minT-lowconc,,volume,295.95,K+,0.0452112710796997,,,,,,,,,,,,,,,AsF6-,0.0150704236932332,CHO3-,0.0150704236932332,CH3O-,0.0150704236932332,,,,,,,,,,,CH3NO2,3.0,C2H4O4S,2.0,C4H5N,2.0,,,,,,,,,,,random +,aprotic-693-maxT-lowconc,,volume,393.11,K+,0.0452112710796997,,,,,,,,,,,,,,,AsF6-,0.0150704236932332,CHO3-,0.0150704236932332,CH3O-,0.0150704236932332,,,,,,,,,,,CH3NO2,3.0,C2H4O4S,2.0,C4H5N,2.0,,,,,,,,,,,random +,aprotic-693-minT-highconc,,volume,295.95,K+,0.0960904274551053,,,,,,,,,,,,,,,AsF6-,0.0320301424850351,CHO3-,0.0320301424850351,CH3O-,0.0320301424850351,,,,,,,,,,,CH3NO2,3.0,C2H4O4S,2.0,C4H5N,2.0,,,,,,,,,,,random +,aprotic-693-maxT-highconc,,volume,393.11,K+,0.0960904274551053,,,,,,,,,,,,,,,AsF6-,0.0320301424850351,CHO3-,0.0320301424850351,CH3O-,0.0320301424850351,,,,,,,,,,,CH3NO2,3.0,C2H4O4S,2.0,C4H5N,2.0,,,,,,,,,,,random +,protic-694-minT-lowconc,,volume,239.4,Fe+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0301408473864664,Cl-,0.0150704236932332,C2F6NO4S2-,0.0150704236932332,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-694-maxT-lowconc,,volume,371.45,Fe+2,0.0301408473864664,,,,,,,,,,,,,,,Br-,0.0301408473864664,Cl-,0.0150704236932332,C2F6NO4S2-,0.0150704236932332,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-694-minT-highconc,,volume,239.4,Fe+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.0640602849700702,Cl-,0.0320301424850351,C2F6NO4S2-,0.0320301424850351,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,protic-694-maxT-highconc,,volume,371.45,Fe+2,0.0640602849700702,,,,,,,,,,,,,,,Br-,0.0640602849700702,Cl-,0.0320301424850351,C2F6NO4S2-,0.0320301424850351,,,,,,,,,,,C4H11NO,2.0,,,,,,,,,,,,,,,random +,aprotic-695-minT-lowconc,,volume,196.0,Mg+2,0.0129175060227713,Y+3,0.0129175060227713,,,,,,,,,,,,,C2H5O-,0.0516700240910854,CF3O3S-,0.0129175060227713,,,,,,,,,,,,,C4H8O,2.0,C4H6O2,1.0,,,,,,,,,,,,,random +,aprotic-695-maxT-lowconc,,volume,365.75,Mg+2,0.0129175060227713,Y+3,0.0129175060227713,,,,,,,,,,,,,C2H5O-,0.0516700240910854,CF3O3S-,0.0129175060227713,,,,,,,,,,,,,C4H8O,2.0,C4H6O2,1.0,,,,,,,,,,,,,random +,aprotic-695-minT-highconc,,volume,196.0,Mg+2,0.0274544078443158,Y+3,0.0274544078443158,,,,,,,,,,,,,C2H5O-,0.1098176313772632,CF3O3S-,0.0274544078443158,,,,,,,,,,,,,C4H8O,2.0,C4H6O2,1.0,,,,,,,,,,,,,random +,aprotic-695-maxT-highconc,,volume,365.75,Mg+2,0.0274544078443158,Y+3,0.0274544078443158,,,,,,,,,,,,,C2H5O-,0.1098176313772632,CF3O3S-,0.0274544078443158,,,,,,,,,,,,,C4H8O,2.0,C4H6O2,1.0,,,,,,,,,,,,,random +,aprotic-696-minT-lowconc,,volume,237.93000000000004,Mg+2,0.0301408473864664,,,,,,,,,,,,,,,C4BO8-,0.0301408473864664,NO3-,0.0150704236932332,AsF6-,0.0150704236932332,,,,,,,,,,,CH3NO2,2.0,C4H10O2,3.0,,,,,,,,,,,,,random +,aprotic-696-maxT-lowconc,,volume,346.25600000000003,Mg+2,0.0301408473864664,,,,,,,,,,,,,,,C4BO8-,0.0301408473864664,NO3-,0.0150704236932332,AsF6-,0.0150704236932332,,,,,,,,,,,CH3NO2,2.0,C4H10O2,3.0,,,,,,,,,,,,,random +,aprotic-696-minT-highconc,,volume,237.93000000000004,Mg+2,0.0640602849700702,,,,,,,,,,,,,,,C4BO8-,0.0640602849700702,NO3-,0.0320301424850351,AsF6-,0.0320301424850351,,,,,,,,,,,CH3NO2,2.0,C4H10O2,3.0,,,,,,,,,,,,,random +,aprotic-696-maxT-highconc,,volume,346.25600000000003,Mg+2,0.0640602849700702,,,,,,,,,,,,,,,C4BO8-,0.0640602849700702,NO3-,0.0320301424850351,AsF6-,0.0320301424850351,,,,,,,,,,,CH3NO2,2.0,C4H10O2,3.0,,,,,,,,,,,,,random +,protic-697-minT-lowconc,,volume,222.6,Li+,0.0542535252956397,,,,,,,,,,,,,,,Cl-,0.0180845084318799,CO3-2,0.0180845084318799,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-697-maxT-lowconc,,volume,420.85,Li+,0.0542535252956397,,,,,,,,,,,,,,,Cl-,0.0180845084318799,CO3-2,0.0180845084318799,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-697-minT-highconc,,volume,222.6,Li+,0.1153085129461263,,,,,,,,,,,,,,,Cl-,0.0384361709820421,CO3-2,0.0384361709820421,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-697-maxT-highconc,,volume,420.85,Li+,0.1153085129461263,,,,,,,,,,,,,,,Cl-,0.0384361709820421,CO3-2,0.0384361709820421,,,,,,,,,,,,,C6H15NO2,3.0,,,,,,,,,,,,,,,random +,protic-698-minT-lowconc,,volume,273.105,Fe+2,0.0301408473864664,,,,,,,,,,,,,,,C4BO8-,0.0301408473864664,NO3-,0.0301408473864664,,,,,,,,,,,,,C2H6O2,2.0,,,,,,,,,,,,,,,random +,protic-698-maxT-lowconc,,volume,446.785,Fe+2,0.0301408473864664,,,,,,,,,,,,,,,C4BO8-,0.0301408473864664,NO3-,0.0301408473864664,,,,,,,,,,,,,C2H6O2,2.0,,,,,,,,,,,,,,,random +,protic-698-minT-highconc,,volume,273.105,Fe+2,0.0640602849700702,,,,,,,,,,,,,,,C4BO8-,0.0640602849700702,NO3-,0.0640602849700702,,,,,,,,,,,,,C2H6O2,2.0,,,,,,,,,,,,,,,random +,protic-698-maxT-highconc,,volume,446.785,Fe+2,0.0640602849700702,,,,,,,,,,,,,,,C4BO8-,0.0640602849700702,NO3-,0.0640602849700702,,,,,,,,,,,,,C2H6O2,2.0,,,,,,,,,,,,,,,random +,aprotic-699-minT-lowconc,,volume,186.9,Hf+4,0.0180845084318799,,,,,,,,,,,,,,,F-,0.0542535252956397,F2O2P-,0.0180845084318799,,,,,,,,,,,,,C3H6O,3.0,,,,,,,,,,,,,,,random +,aprotic-699-maxT-lowconc,,volume,312.55,Hf+4,0.0180845084318799,,,,,,,,,,,,,,,F-,0.0542535252956397,F2O2P-,0.0180845084318799,,,,,,,,,,,,,C3H6O,3.0,,,,,,,,,,,,,,,random +,aprotic-699-minT-highconc,,volume,186.9,Hf+4,0.0384361709820421,,,,,,,,,,,,,,,F-,0.1153085129461263,F2O2P-,0.0384361709820421,,,,,,,,,,,,,C3H6O,3.0,,,,,,,,,,,,,,,random +,aprotic-699-maxT-highconc,,volume,312.55,Hf+4,0.0384361709820421,,,,,,,,,,,,,,,F-,0.1153085129461263,F2O2P-,0.0384361709820421,,,,,,,,,,,,,C3H6O,3.0,,,,,,,,,,,,,,,random +,protic-700-minT-lowconc,,volume,300.8775,Ni+2,0.0301408473864664,,,,,,,,,,,,,,,C4H6F3O2-,0.0602816947729329,,,,,,,,,,,,,,,C9H19NO,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-700-maxT-lowconc,,volume,451.8675,Ni+2,0.0301408473864664,,,,,,,,,,,,,,,C4H6F3O2-,0.0602816947729329,,,,,,,,,,,,,,,C9H19NO,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-700-minT-highconc,,volume,300.8775,Ni+2,0.0640602849700702,,,,,,,,,,,,,,,C4H6F3O2-,0.1281205699401404,,,,,,,,,,,,,,,C9H19NO,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,protic-700-maxT-highconc,,volume,451.8675,Ni+2,0.0640602849700702,,,,,,,,,,,,,,,C4H6F3O2-,0.1281205699401404,,,,,,,,,,,,,,,C9H19NO,1.0,C2H6O2,1.0,,,,,,,,,,,,,random +,Rand-1-minT-lowconc,,volume,225.4875,OV+2,0.0129175060227713,C9H20N+pyro,0.0129175060227713,Ti+,0.0129175060227713,,,,,,,,,,,C4H6F3O2-,0.0258350120455427,F2NO4S2-,0.0129175060227713,Cl-,0.0129175060227713,,,,,,,,,,,C2H6O,1.0,C6H15NO2,1.0,CH3NO2,2.0,,,,,,,,,,,random +,Rand-1-maxT-lowconc,,volume,366.32,OV+2,0.0129175060227713,C9H20N+pyro,0.0129175060227713,Ti+,0.0129175060227713,,,,,,,,,,,C4H6F3O2-,0.0258350120455427,F2NO4S2-,0.0129175060227713,Cl-,0.0129175060227713,,,,,,,,,,,C2H6O,1.0,C6H15NO2,1.0,CH3NO2,2.0,,,,,,,,,,,random +,Rand-1-minT-highconc,,volume,225.4875,OV+2,0.0274544078443158,C9H20N+pyro,0.0274544078443158,Ti+,0.0274544078443158,,,,,,,,,,,C4H6F3O2-,0.0549088156886316,F2NO4S2-,0.0274544078443158,Cl-,0.0274544078443158,,,,,,,,,,,C2H6O,1.0,C6H15NO2,1.0,CH3NO2,2.0,,,,,,,,,,,random +,Rand-1-maxT-highconc,,volume,366.32,OV+2,0.0274544078443158,C9H20N+pyro,0.0274544078443158,Ti+,0.0274544078443158,,,,,,,,,,,C4H6F3O2-,0.0549088156886316,F2NO4S2-,0.0274544078443158,Cl-,0.0274544078443158,,,,,,,,,,,C2H6O,1.0,C6H15NO2,1.0,CH3NO2,2.0,,,,,,,,,,,random +,Rand-2-minT-lowconc,,volume,241.58400000000003,Ag+,0.0129175060227713,Fe+2,0.0129175060227713,H3O+,0.0129175060227713,,,,,,,,,,,C3H7O-,0.0258350120455427,CF3O3S-,0.0129175060227713,C2F6NO4S2-,0.0129175060227713,,,,,,,,,,,CHCl3,2.0,C4H8O,1.0,C2H4Br2,2.0,,,,,,,,,,,random +,Rand-2-maxT-lowconc,,volume,345.686,Ag+,0.0129175060227713,Fe+2,0.0129175060227713,H3O+,0.0129175060227713,,,,,,,,,,,C3H7O-,0.0258350120455427,CF3O3S-,0.0129175060227713,C2F6NO4S2-,0.0129175060227713,,,,,,,,,,,CHCl3,2.0,C4H8O,1.0,C2H4Br2,2.0,,,,,,,,,,,random +,Rand-2-minT-highconc,,volume,241.58400000000003,Ag+,0.0274544078443158,Fe+2,0.0274544078443158,H3O+,0.0274544078443158,,,,,,,,,,,C3H7O-,0.0549088156886316,CF3O3S-,0.0274544078443158,C2F6NO4S2-,0.0274544078443158,,,,,,,,,,,CHCl3,2.0,C4H8O,1.0,C2H4Br2,2.0,,,,,,,,,,,random +,Rand-2-maxT-highconc,,volume,345.686,Ag+,0.0274544078443158,Fe+2,0.0274544078443158,H3O+,0.0274544078443158,,,,,,,,,,,C3H7O-,0.0549088156886316,CF3O3S-,0.0274544078443158,C2F6NO4S2-,0.0274544078443158,,,,,,,,,,,CHCl3,2.0,C4H8O,1.0,C2H4Br2,2.0,,,,,,,,,,,random +,Rand-3-minT-lowconc,,volume,209.58000000000004,Mn+2,0.0100469491288221,O2V+,0.0100469491288221,V+3,0.0100469491288221,,,,,,,,,,,AsF6-,0.0401877965152886,F6P-,0.0100469491288221,C3H7O-,0.0100469491288221,,,,,,,,,,,C4H7N,2.0,C6H15NO2,2.0,C4H5N,1.0,,,,,,,,,,,random +,Rand-3-maxT-lowconc,,volume,393.68,Mn+2,0.0100469491288221,O2V+,0.0100469491288221,V+3,0.0100469491288221,,,,,,,,,,,AsF6-,0.0401877965152886,F6P-,0.0100469491288221,C3H7O-,0.0100469491288221,,,,,,,,,,,C4H7N,2.0,C6H15NO2,2.0,C4H5N,1.0,,,,,,,,,,,random +,Rand-3-minT-highconc,,volume,209.58000000000004,Mn+2,0.0213534283233567,O2V+,0.0213534283233567,V+3,0.0213534283233567,,,,,,,,,,,AsF6-,0.0854137132934269,F6P-,0.0213534283233567,C3H7O-,0.0213534283233567,,,,,,,,,,,C4H7N,2.0,C6H15NO2,2.0,C4H5N,1.0,,,,,,,,,,,random +,Rand-3-maxT-highconc,,volume,393.68,Mn+2,0.0213534283233567,O2V+,0.0213534283233567,V+3,0.0213534283233567,,,,,,,,,,,AsF6-,0.0854137132934269,F6P-,0.0213534283233567,C3H7O-,0.0213534283233567,,,,,,,,,,,C4H7N,2.0,C6H15NO2,2.0,C4H5N,1.0,,,,,,,,,,,random +,Rand-4-minT-lowconc,,volume,279.27375000000006,Cr+3,0.0100469491288221,Pd+2,0.0100469491288221,Cd+2,0.0100469491288221,,,,,,,,,,,F-,0.0401877965152886,BH4-,0.0100469491288221,O4S-2,0.0100469491288221,,,,,,,,,,,C4H11NO,1.0,C6H6,1.0,C6H5NO2,2.0,,,,,,,,,,,random +,Rand-4-maxT-lowconc,,volume,406.5525,Cr+3,0.0100469491288221,Pd+2,0.0100469491288221,Cd+2,0.0100469491288221,,,,,,,,,,,F-,0.0401877965152886,BH4-,0.0100469491288221,O4S-2,0.0100469491288221,,,,,,,,,,,C4H11NO,1.0,C6H6,1.0,C6H5NO2,2.0,,,,,,,,,,,random +,Rand-4-minT-highconc,,volume,279.27375000000006,Cr+3,0.0213534283233567,Pd+2,0.0213534283233567,Cd+2,0.0213534283233567,,,,,,,,,,,F-,0.0854137132934269,BH4-,0.0213534283233567,O4S-2,0.0213534283233567,,,,,,,,,,,C4H11NO,1.0,C6H6,1.0,C6H5NO2,2.0,,,,,,,,,,,random +,Rand-4-maxT-highconc,,volume,406.5525,Cr+3,0.0213534283233567,Pd+2,0.0213534283233567,Cd+2,0.0213534283233567,,,,,,,,,,,F-,0.0854137132934269,BH4-,0.0213534283233567,O4S-2,0.0213534283233567,,,,,,,,,,,C4H11NO,1.0,C6H6,1.0,C6H5NO2,2.0,,,,,,,,,,,random +,Rand-5-minT-lowconc,,volume,266.385,C8H18N+,0.0100469491288221,C6H11N2+,0.0100469491288221,Hf+4,0.0100469491288221,,,,,,,,,,,ClO4-,0.0401877965152886,C2H5O-,0.0100469491288221,Br-,0.0100469491288221,,,,,,,,,,,CCl4,2.0,CH3NO2,2.0,C6H6,1.0,,,,,,,,,,,random +,Rand-5-maxT-lowconc,,volume,342.152,C8H18N+,0.0100469491288221,C6H11N2+,0.0100469491288221,Hf+4,0.0100469491288221,,,,,,,,,,,ClO4-,0.0401877965152886,C2H5O-,0.0100469491288221,Br-,0.0100469491288221,,,,,,,,,,,CCl4,2.0,CH3NO2,2.0,C6H6,1.0,,,,,,,,,,,random +,Rand-5-minT-highconc,,volume,266.385,C8H18N+,0.0213534283233567,C6H11N2+,0.0213534283233567,Hf+4,0.0213534283233567,,,,,,,,,,,ClO4-,0.0854137132934269,C2H5O-,0.0213534283233567,Br-,0.0213534283233567,,,,,,,,,,,CCl4,2.0,CH3NO2,2.0,C6H6,1.0,,,,,,,,,,,random +,Rand-5-maxT-highconc,,volume,342.152,C8H18N+,0.0213534283233567,C6H11N2+,0.0213534283233567,Hf+4,0.0213534283233567,,,,,,,,,,,ClO4-,0.0854137132934269,C2H5O-,0.0213534283233567,Br-,0.0213534283233567,,,,,,,,,,,CCl4,2.0,CH3NO2,2.0,C6H6,1.0,,,,,,,,,,,random +,Rand-6-minT-lowconc,,volume,222.6,Be+2,0.0100469491288221,Mg+2,0.0100469491288221,Fe+2,0.0100469491288221,,,,,,,,,,,AsF6-,0.0401877965152886,ClO4-,0.0100469491288221,C2F6NO4S2-,0.0100469491288221,,,,,,,,,,,H2O,1.0,C4H6O3,1.0,CH3OH,2.0,,,,,,,,,,,random +,Rand-6-maxT-lowconc,,volume,371.3075,Be+2,0.0100469491288221,Mg+2,0.0100469491288221,Fe+2,0.0100469491288221,,,,,,,,,,,AsF6-,0.0401877965152886,ClO4-,0.0100469491288221,C2F6NO4S2-,0.0100469491288221,,,,,,,,,,,H2O,1.0,C4H6O3,1.0,CH3OH,2.0,,,,,,,,,,,random +,Rand-6-minT-highconc,,volume,222.6,Be+2,0.0213534283233567,Mg+2,0.0213534283233567,Fe+2,0.0213534283233567,,,,,,,,,,,AsF6-,0.0854137132934269,ClO4-,0.0213534283233567,C2F6NO4S2-,0.0213534283233567,,,,,,,,,,,H2O,1.0,C4H6O3,1.0,CH3OH,2.0,,,,,,,,,,,random +,Rand-6-maxT-highconc,,volume,371.3075,Be+2,0.0213534283233567,Mg+2,0.0213534283233567,Fe+2,0.0213534283233567,,,,,,,,,,,AsF6-,0.0854137132934269,ClO4-,0.0213534283233567,C2F6NO4S2-,0.0213534283233567,,,,,,,,,,,H2O,1.0,C4H6O3,1.0,CH3OH,2.0,,,,,,,,,,,random +,Rand-7-minT-lowconc,,volume,396.305,C11H24N+,0.0258350120455427,Sn+2,0.0129175060227713,C6H11N2+,0.0129175060227713,,,,,,,,,,,C2H4O2-2,0.0129175060227713,CO3-2,0.0129175060227713,C3H7O-,0.0129175060227713,,,,,,,,,,,CHBr3,1.0,C6H6O2,1.0,CH4N2O,1.0,,,,,,,,,,,random +,Rand-7-maxT-lowconc,,volume,454.575,C11H24N+,0.0258350120455427,Sn+2,0.0129175060227713,C6H11N2+,0.0129175060227713,,,,,,,,,,,C2H4O2-2,0.0129175060227713,CO3-2,0.0129175060227713,C3H7O-,0.0129175060227713,,,,,,,,,,,CHBr3,1.0,C6H6O2,1.0,CH4N2O,1.0,,,,,,,,,,,random +,Rand-7-minT-highconc,,volume,396.305,C11H24N+,0.0549088156886316,Sn+2,0.0274544078443158,C6H11N2+,0.0274544078443158,,,,,,,,,,,C2H4O2-2,0.0274544078443158,CO3-2,0.0274544078443158,C3H7O-,0.0274544078443158,,,,,,,,,,,CHBr3,1.0,C6H6O2,1.0,CH4N2O,1.0,,,,,,,,,,,random +,Rand-7-maxT-highconc,,volume,454.575,C11H24N+,0.0549088156886316,Sn+2,0.0274544078443158,C6H11N2+,0.0274544078443158,,,,,,,,,,,C2H4O2-2,0.0274544078443158,CO3-2,0.0274544078443158,C3H7O-,0.0274544078443158,,,,,,,,,,,CHBr3,1.0,C6H6O2,1.0,CH4N2O,1.0,,,,,,,,,,,random +,Rand-8-minT-lowconc,,volume,228.35400000000004,Rb+,0.0150704236932332,Ba+2,0.0150704236932332,Cs+,0.0150704236932332,,,,,,,,,,,NO3-,0.0150704236932332,F-,0.0150704236932332,C2H4O2-2,0.0150704236932332,,,,,,,,,,,C3H8O3S,2.0,C5H5N,1.0,C5H4F8O,2.0,,,,,,,,,,,random +,Rand-8-maxT-lowconc,,volume,378.898,Rb+,0.0150704236932332,Ba+2,0.0150704236932332,Cs+,0.0150704236932332,,,,,,,,,,,NO3-,0.0150704236932332,F-,0.0150704236932332,C2H4O2-2,0.0150704236932332,,,,,,,,,,,C3H8O3S,2.0,C5H5N,1.0,C5H4F8O,2.0,,,,,,,,,,,random +,Rand-8-minT-highconc,,volume,228.35400000000004,Rb+,0.0320301424850351,Ba+2,0.0320301424850351,Cs+,0.0320301424850351,,,,,,,,,,,NO3-,0.0320301424850351,F-,0.0320301424850351,C2H4O2-2,0.0320301424850351,,,,,,,,,,,C3H8O3S,2.0,C5H5N,1.0,C5H4F8O,2.0,,,,,,,,,,,random +,Rand-8-maxT-highconc,,volume,378.898,Rb+,0.0320301424850351,Ba+2,0.0320301424850351,Cs+,0.0320301424850351,,,,,,,,,,,NO3-,0.0320301424850351,F-,0.0320301424850351,C2H4O2-2,0.0320301424850351,,,,,,,,,,,C3H8O3S,2.0,C5H5N,1.0,C5H4F8O,2.0,,,,,,,,,,,random +,Rand-9-minT-lowconc,,volume,243.22200000000004,V+2,0.0150704236932332,H4N+,0.0150704236932332,Ag+,0.0150704236932332,,,,,,,,,,,F2NO4S2-,0.0150704236932332,CF3O3S-,0.0150704236932332,CO3-2,0.0150704236932332,,,,,,,,,,,C2H4Br2,1.0,C6H6,2.0,C2H6O,2.0,,,,,,,,,,,random +,Rand-9-maxT-lowconc,,volume,344.66,V+2,0.0150704236932332,H4N+,0.0150704236932332,Ag+,0.0150704236932332,,,,,,,,,,,F2NO4S2-,0.0150704236932332,CF3O3S-,0.0150704236932332,CO3-2,0.0150704236932332,,,,,,,,,,,C2H4Br2,1.0,C6H6,2.0,C2H6O,2.0,,,,,,,,,,,random +,Rand-9-minT-highconc,,volume,243.22200000000004,V+2,0.0320301424850351,H4N+,0.0320301424850351,Ag+,0.0320301424850351,,,,,,,,,,,F2NO4S2-,0.0320301424850351,CF3O3S-,0.0320301424850351,CO3-2,0.0320301424850351,,,,,,,,,,,C2H4Br2,1.0,C6H6,2.0,C2H6O,2.0,,,,,,,,,,,random +,Rand-9-maxT-highconc,,volume,344.66,V+2,0.0320301424850351,H4N+,0.0320301424850351,Ag+,0.0320301424850351,,,,,,,,,,,F2NO4S2-,0.0320301424850351,CF3O3S-,0.0320301424850351,CO3-2,0.0320301424850351,,,,,,,,,,,C2H4Br2,1.0,C6H6,2.0,C2H6O,2.0,,,,,,,,,,,random +,Rand-10-minT-lowconc,,volume,231.7875,Mn+2,0.0082202311053999,OV+2,0.0082202311053999,C9H20N+pyro,0.0328809244215998,,,,,,,,,,,C6H2O4-2,0.0246606933161998,Cl-,0.0082202311053999,C2H3O2-,0.0082202311053999,,,,,,,,,,,C2H4Cl2-ethane,1.0,C3H9O4P,1.0,C6H14O3,2.0,,,,,,,,,,,random +,Rand-10-maxT-lowconc,,volume,402.8,Mn+2,0.0082202311053999,OV+2,0.0082202311053999,C9H20N+pyro,0.0328809244215998,,,,,,,,,,,C6H2O4-2,0.0246606933161998,Cl-,0.0082202311053999,C2H3O2-,0.0082202311053999,,,,,,,,,,,C2H4Cl2-ethane,1.0,C3H9O4P,1.0,C6H14O3,2.0,,,,,,,,,,,random +,Rand-10-minT-highconc,,volume,231.7875,Mn+2,0.0174709868100191,OV+2,0.0174709868100191,C9H20N+pyro,0.0698839472400765,,,,,,,,,,,C6H2O4-2,0.0524129604300574,Cl-,0.0174709868100191,C2H3O2-,0.0174709868100191,,,,,,,,,,,C2H4Cl2-ethane,1.0,C3H9O4P,1.0,C6H14O3,2.0,,,,,,,,,,,random +,Rand-10-maxT-highconc,,volume,402.8,Mn+2,0.0174709868100191,OV+2,0.0174709868100191,C9H20N+pyro,0.0698839472400765,,,,,,,,,,,C6H2O4-2,0.0524129604300574,Cl-,0.0174709868100191,C2H3O2-,0.0174709868100191,,,,,,,,,,,C2H4Cl2-ethane,1.0,C3H9O4P,1.0,C6H14O3,2.0,,,,,,,,,,,random +,Rand-11-minT-lowconc,,volume,329.525,C6H11N2+,0.0113028177699249,Mg+2,0.0113028177699249,Fe+2,0.0113028177699249,,,,,,,,,,,F2NO4S2-,0.0339084533097748,F6P-,0.0113028177699249,BH4-,0.0113028177699249,,,,,,,,,,,CH4N2O,2.0,C2H4O4S,2.0,C4H8O,2.0,,,,,,,,,,,random +,Rand-11-maxT-lowconc,,volume,403.75,C6H11N2+,0.0113028177699249,Mg+2,0.0113028177699249,Fe+2,0.0113028177699249,,,,,,,,,,,F2NO4S2-,0.0339084533097748,F6P-,0.0113028177699249,BH4-,0.0113028177699249,,,,,,,,,,,CH4N2O,2.0,C2H4O4S,2.0,C4H8O,2.0,,,,,,,,,,,random +,Rand-11-minT-highconc,,volume,329.525,C6H11N2+,0.0240226068637763,Mg+2,0.0240226068637763,Fe+2,0.0240226068637763,,,,,,,,,,,F2NO4S2-,0.0720678205913289,F6P-,0.0240226068637763,BH4-,0.0240226068637763,,,,,,,,,,,CH4N2O,2.0,C2H4O4S,2.0,C4H8O,2.0,,,,,,,,,,,random +,Rand-11-maxT-highconc,,volume,403.75,C6H11N2+,0.0240226068637763,Mg+2,0.0240226068637763,Fe+2,0.0240226068637763,,,,,,,,,,,F2NO4S2-,0.0720678205913289,F6P-,0.0240226068637763,BH4-,0.0240226068637763,,,,,,,,,,,CH4N2O,2.0,C2H4O4S,2.0,C4H8O,2.0,,,,,,,,,,,random +,Rand-12-minT-lowconc,,volume,215.95,Co+2,0.0113028177699249,V+3,0.0113028177699249,C9H20N+pyro,0.0113028177699249,,,,,,,,,,,F-,0.0339084533097748,C2H5O-,0.0113028177699249,C2H4O2-2,0.0113028177699249,,,,,,,,,,,C6H14,2.0,C3H7NO-methyl,2.0,C3H9O4P,2.0,,,,,,,,,,,random +,Rand-12-maxT-lowconc,,volume,392.065,Co+2,0.0113028177699249,V+3,0.0113028177699249,C9H20N+pyro,0.0113028177699249,,,,,,,,,,,F-,0.0339084533097748,C2H5O-,0.0113028177699249,C2H4O2-2,0.0113028177699249,,,,,,,,,,,C6H14,2.0,C3H7NO-methyl,2.0,C3H9O4P,2.0,,,,,,,,,,,random +,Rand-12-minT-highconc,,volume,215.95,Co+2,0.0240226068637763,V+3,0.0240226068637763,C9H20N+pyro,0.0240226068637763,,,,,,,,,,,F-,0.0720678205913289,C2H5O-,0.0240226068637763,C2H4O2-2,0.0240226068637763,,,,,,,,,,,C6H14,2.0,C3H7NO-methyl,2.0,C3H9O4P,2.0,,,,,,,,,,,random +,Rand-12-maxT-highconc,,volume,392.065,Co+2,0.0240226068637763,V+3,0.0240226068637763,C9H20N+pyro,0.0240226068637763,,,,,,,,,,,F-,0.0720678205913289,C2H5O-,0.0240226068637763,C2H4O2-2,0.0240226068637763,,,,,,,,,,,C6H14,2.0,C3H7NO-methyl,2.0,C3H9O4P,2.0,,,,,,,,,,,random +,Rand-13-minT-lowconc,,volume,258.3525,Mg+2,0.0113028177699249,Ti+,0.0113028177699249,Cr+2,0.0113028177699249,,,,,,,,,,,C2H5O-,0.0339084533097748,BF4-,0.0113028177699249,C3H7O-,0.0113028177699249,,,,,,,,,,,C4H5F3O2,2.0,C3H6O3,2.0,C2H3N,2.0,,,,,,,,,,,random +,Rand-13-maxT-lowconc,,volume,338.2,Mg+2,0.0113028177699249,Ti+,0.0113028177699249,Cr+2,0.0113028177699249,,,,,,,,,,,C2H5O-,0.0339084533097748,BF4-,0.0113028177699249,C3H7O-,0.0113028177699249,,,,,,,,,,,C4H5F3O2,2.0,C3H6O3,2.0,C2H3N,2.0,,,,,,,,,,,random +,Rand-13-minT-highconc,,volume,258.3525,Mg+2,0.0240226068637763,Ti+,0.0240226068637763,Cr+2,0.0240226068637763,,,,,,,,,,,C2H5O-,0.0720678205913289,BF4-,0.0240226068637763,C3H7O-,0.0240226068637763,,,,,,,,,,,C4H5F3O2,2.0,C3H6O3,2.0,C2H3N,2.0,,,,,,,,,,,random +,Rand-13-maxT-highconc,,volume,338.2,Mg+2,0.0240226068637763,Ti+,0.0240226068637763,Cr+2,0.0240226068637763,,,,,,,,,,,C2H5O-,0.0720678205913289,BF4-,0.0240226068637763,C3H7O-,0.0240226068637763,,,,,,,,,,,C4H5F3O2,2.0,C3H6O3,2.0,C2H3N,2.0,,,,,,,,,,,random +,Rand-14-minT-lowconc,,volume,251.825,H4N+,0.0113028177699249,C8H18N+,0.0113028177699249,Al+3,0.0113028177699249,,,,,,,,,,,CF3O3S-,0.0339084533097748,ClO4-,0.0113028177699249,C3H7O-,0.0113028177699249,,,,,,,,,,,C3H8O3S,2.0,C6H6,2.0,C6H14,2.0,,,,,,,,,,,random +,Rand-14-maxT-lowconc,,volume,355.33166666666665,H4N+,0.0113028177699249,C8H18N+,0.0113028177699249,Al+3,0.0113028177699249,,,,,,,,,,,CF3O3S-,0.0339084533097748,ClO4-,0.0113028177699249,C3H7O-,0.0113028177699249,,,,,,,,,,,C3H8O3S,2.0,C6H6,2.0,C6H14,2.0,,,,,,,,,,,random +,Rand-14-minT-highconc,,volume,251.825,H4N+,0.0240226068637763,C8H18N+,0.0240226068637763,Al+3,0.0240226068637763,,,,,,,,,,,CF3O3S-,0.0720678205913289,ClO4-,0.0240226068637763,C3H7O-,0.0240226068637763,,,,,,,,,,,C3H8O3S,2.0,C6H6,2.0,C6H14,2.0,,,,,,,,,,,random +,Rand-14-maxT-highconc,,volume,355.33166666666665,H4N+,0.0240226068637763,C8H18N+,0.0240226068637763,Al+3,0.0240226068637763,,,,,,,,,,,CF3O3S-,0.0720678205913289,ClO4-,0.0240226068637763,C3H7O-,0.0240226068637763,,,,,,,,,,,C3H8O3S,2.0,C6H6,2.0,C6H14,2.0,,,,,,,,,,,random +,Rand-15-minT-lowconc,,volume,276.675,C9H18NO+,0.0129175060227713,Rb+,0.0129175060227713,Cd+2,0.0129175060227713,,,,,,,,,,,ClO4-,0.0258350120455427,C2H5O-,0.0129175060227713,OH-,0.0129175060227713,,,,,,,,,,,C3H4O3,2.0,H2O,1.0,C2H6O,1.0,,,,,,,,,,,random +,Rand-15-maxT-lowconc,,volume,419.425,C9H18NO+,0.0129175060227713,Rb+,0.0129175060227713,Cd+2,0.0129175060227713,,,,,,,,,,,ClO4-,0.0258350120455427,C2H5O-,0.0129175060227713,OH-,0.0129175060227713,,,,,,,,,,,C3H4O3,2.0,H2O,1.0,C2H6O,1.0,,,,,,,,,,,random +,Rand-15-minT-highconc,,volume,276.675,C9H18NO+,0.0274544078443158,Rb+,0.0274544078443158,Cd+2,0.0274544078443158,,,,,,,,,,,ClO4-,0.0549088156886316,C2H5O-,0.0274544078443158,OH-,0.0274544078443158,,,,,,,,,,,C3H4O3,2.0,H2O,1.0,C2H6O,1.0,,,,,,,,,,,random +,Rand-15-maxT-highconc,,volume,419.425,C9H18NO+,0.0274544078443158,Rb+,0.0274544078443158,Cd+2,0.0274544078443158,,,,,,,,,,,ClO4-,0.0549088156886316,C2H5O-,0.0274544078443158,OH-,0.0274544078443158,,,,,,,,,,,C3H4O3,2.0,H2O,1.0,C2H6O,1.0,,,,,,,,,,,random +,Rand-16-minT-lowconc,,volume,225.82875,Co+2,0.0090422542159399,C6H11N2+,0.0090422542159399,Zr+4,0.0090422542159399,,,,,,,,,,,C4H6F3O2-,0.0452112710796997,C3H7O-,0.0090422542159399,CHO3-,0.0090422542159399,,,,,,,,,,,CHBr3,1.0,C6H14,2.0,C4H11NO,1.0,,,,,,,,,,,random +,Rand-16-maxT-lowconc,,volume,351.66625,Co+2,0.0090422542159399,C6H11N2+,0.0090422542159399,Zr+4,0.0090422542159399,,,,,,,,,,,C4H6F3O2-,0.0452112710796997,C3H7O-,0.0090422542159399,CHO3-,0.0090422542159399,,,,,,,,,,,CHBr3,1.0,C6H14,2.0,C4H11NO,1.0,,,,,,,,,,,random +,Rand-16-minT-highconc,,volume,225.82875,Co+2,0.019218085491021,C6H11N2+,0.019218085491021,Zr+4,0.019218085491021,,,,,,,,,,,C4H6F3O2-,0.0960904274551053,C3H7O-,0.019218085491021,CHO3-,0.019218085491021,,,,,,,,,,,CHBr3,1.0,C6H14,2.0,C4H11NO,1.0,,,,,,,,,,,random +,Rand-16-maxT-highconc,,volume,351.66625,Co+2,0.019218085491021,C6H11N2+,0.019218085491021,Zr+4,0.019218085491021,,,,,,,,,,,C4H6F3O2-,0.0960904274551053,C3H7O-,0.019218085491021,CHO3-,0.019218085491021,,,,,,,,,,,CHBr3,1.0,C6H14,2.0,C4H11NO,1.0,,,,,,,,,,,random +,Rand-17-minT-lowconc,,volume,282.17,Cs+,0.0113028177699249,In+3,0.0113028177699249,C8H18N+,0.0113028177699249,,,,,,,,,,,NO3-,0.0339084533097748,C4BO8-,0.0113028177699249,BF4-,0.0113028177699249,,,,,,,,,,,C6H15NO2,2.0,C2H4Br2,2.0,C3H4O3,2.0,,,,,,,,,,,random +,Rand-17-maxT-lowconc,,volume,433.83333333333326,Cs+,0.0113028177699249,In+3,0.0113028177699249,C8H18N+,0.0113028177699249,,,,,,,,,,,NO3-,0.0339084533097748,C4BO8-,0.0113028177699249,BF4-,0.0113028177699249,,,,,,,,,,,C6H15NO2,2.0,C2H4Br2,2.0,C3H4O3,2.0,,,,,,,,,,,random +,Rand-17-minT-highconc,,volume,282.17,Cs+,0.0240226068637763,In+3,0.0240226068637763,C8H18N+,0.0240226068637763,,,,,,,,,,,NO3-,0.0720678205913289,C4BO8-,0.0240226068637763,BF4-,0.0240226068637763,,,,,,,,,,,C6H15NO2,2.0,C2H4Br2,2.0,C3H4O3,2.0,,,,,,,,,,,random +,Rand-17-maxT-highconc,,volume,433.83333333333326,Cs+,0.0240226068637763,In+3,0.0240226068637763,C8H18N+,0.0240226068637763,,,,,,,,,,,NO3-,0.0720678205913289,C4BO8-,0.0240226068637763,BF4-,0.0240226068637763,,,,,,,,,,,C6H15NO2,2.0,C2H4Br2,2.0,C3H4O3,2.0,,,,,,,,,,,random +,Rand-18-minT-lowconc,,volume,232.19,Li+,0.0258350120455427,Cs+,0.0129175060227713,In+3,0.0129175060227713,,,,,,,,,,,C6H2O4-2,0.0129175060227713,C4H6F3O2-,0.0129175060227713,O4P-3,0.0129175060227713,,,,,,,,,,,C4H10O2,2.0,H2O,2.0,CH3OH,2.0,,,,,,,,,,,random +,Rand-18-maxT-lowconc,,volume,338.4216666666667,Li+,0.0258350120455427,Cs+,0.0129175060227713,In+3,0.0129175060227713,,,,,,,,,,,C6H2O4-2,0.0129175060227713,C4H6F3O2-,0.0129175060227713,O4P-3,0.0129175060227713,,,,,,,,,,,C4H10O2,2.0,H2O,2.0,CH3OH,2.0,,,,,,,,,,,random +,Rand-18-minT-highconc,,volume,232.19,Li+,0.0549088156886316,Cs+,0.0274544078443158,In+3,0.0274544078443158,,,,,,,,,,,C6H2O4-2,0.0274544078443158,C4H6F3O2-,0.0274544078443158,O4P-3,0.0274544078443158,,,,,,,,,,,C4H10O2,2.0,H2O,2.0,CH3OH,2.0,,,,,,,,,,,random +,Rand-18-maxT-highconc,,volume,338.4216666666667,Li+,0.0549088156886316,Cs+,0.0274544078443158,In+3,0.0274544078443158,,,,,,,,,,,C6H2O4-2,0.0274544078443158,C4H6F3O2-,0.0274544078443158,O4P-3,0.0274544078443158,,,,,,,,,,,C4H10O2,2.0,H2O,2.0,CH3OH,2.0,,,,,,,,,,,random +,Rand-19-minT-lowconc,,volume,310.8,Al+3,0.0113028177699249,H4N+,0.0113028177699249,C5H14NO+,0.0113028177699249,,,,,,,,,,,C2H3O2-,0.0339084533097748,CH3O-,0.0113028177699249,ClO4-,0.0113028177699249,,,,,,,,,,,CH3NO2,1.0,C4H11NO,2.0,C6H4O4,2.0,,,,,,,,,,,random +,Rand-19-maxT-lowconc,,volume,363.318,Al+3,0.0113028177699249,H4N+,0.0113028177699249,C5H14NO+,0.0113028177699249,,,,,,,,,,,C2H3O2-,0.0339084533097748,CH3O-,0.0113028177699249,ClO4-,0.0113028177699249,,,,,,,,,,,CH3NO2,1.0,C4H11NO,2.0,C6H4O4,2.0,,,,,,,,,,,random +,Rand-19-minT-highconc,,volume,310.8,Al+3,0.0240226068637763,H4N+,0.0240226068637763,C5H14NO+,0.0240226068637763,,,,,,,,,,,C2H3O2-,0.0720678205913289,CH3O-,0.0240226068637763,ClO4-,0.0240226068637763,,,,,,,,,,,CH3NO2,1.0,C4H11NO,2.0,C6H4O4,2.0,,,,,,,,,,,random +,Rand-19-maxT-highconc,,volume,363.318,Al+3,0.0240226068637763,H4N+,0.0240226068637763,C5H14NO+,0.0240226068637763,,,,,,,,,,,C2H3O2-,0.0720678205913289,CH3O-,0.0240226068637763,ClO4-,0.0240226068637763,,,,,,,,,,,CH3NO2,1.0,C4H11NO,2.0,C6H4O4,2.0,,,,,,,,,,,random +,Rand-20-minT-lowconc,,volume,274.68000000000006,Cs+,0.0150704236932332,Cu+,0.0150704236932332,C9H20N+pyro,0.0150704236932332,,,,,,,,,,,C9H18NO-,0.0150704236932332,BF4-,0.0150704236932332,CH3O-,0.0150704236932332,,,,,,,,,,,C4H8O2S,2.0,C4H6O2,1.0,C2H4Cl2-ethane,2.0,,,,,,,,,,,random +,Rand-20-maxT-lowconc,,volume,437.95,Cs+,0.0150704236932332,Cu+,0.0150704236932332,C9H20N+pyro,0.0150704236932332,,,,,,,,,,,C9H18NO-,0.0150704236932332,BF4-,0.0150704236932332,CH3O-,0.0150704236932332,,,,,,,,,,,C4H8O2S,2.0,C4H6O2,1.0,C2H4Cl2-ethane,2.0,,,,,,,,,,,random +,Rand-20-minT-highconc,,volume,274.68000000000006,Cs+,0.0320301424850351,Cu+,0.0320301424850351,C9H20N+pyro,0.0320301424850351,,,,,,,,,,,C9H18NO-,0.0320301424850351,BF4-,0.0320301424850351,CH3O-,0.0320301424850351,,,,,,,,,,,C4H8O2S,2.0,C4H6O2,1.0,C2H4Cl2-ethane,2.0,,,,,,,,,,,random +,Rand-20-maxT-highconc,,volume,437.95,Cs+,0.0320301424850351,Cu+,0.0320301424850351,C9H20N+pyro,0.0320301424850351,,,,,,,,,,,C9H18NO-,0.0320301424850351,BF4-,0.0320301424850351,CH3O-,0.0320301424850351,,,,,,,,,,,C4H8O2S,2.0,C4H6O2,1.0,C2H4Cl2-ethane,2.0,,,,,,,,,,,random +,Rand-21-minT-lowconc,,volume,271.11,Mn+2,0.0129175060227713,Fe+2,0.0129175060227713,Ag+,0.0129175060227713,,,,,,,,,,,C4H6F3O2-,0.0258350120455427,C6H2O4-2,0.0129175060227713,C9H18NO-,0.0129175060227713,,,,,,,,,,,C9H19NO,2.0,C3H6O,2.0,C3H3FO3,1.0,,,,,,,,,,,random +,Rand-21-maxT-lowconc,,volume,397.67,Mn+2,0.0129175060227713,Fe+2,0.0129175060227713,Ag+,0.0129175060227713,,,,,,,,,,,C4H6F3O2-,0.0258350120455427,C6H2O4-2,0.0129175060227713,C9H18NO-,0.0129175060227713,,,,,,,,,,,C9H19NO,2.0,C3H6O,2.0,C3H3FO3,1.0,,,,,,,,,,,random +,Rand-21-minT-highconc,,volume,271.11,Mn+2,0.0274544078443158,Fe+2,0.0274544078443158,Ag+,0.0274544078443158,,,,,,,,,,,C4H6F3O2-,0.0549088156886316,C6H2O4-2,0.0274544078443158,C9H18NO-,0.0274544078443158,,,,,,,,,,,C9H19NO,2.0,C3H6O,2.0,C3H3FO3,1.0,,,,,,,,,,,random +,Rand-21-maxT-highconc,,volume,397.67,Mn+2,0.0274544078443158,Fe+2,0.0274544078443158,Ag+,0.0274544078443158,,,,,,,,,,,C4H6F3O2-,0.0549088156886316,C6H2O4-2,0.0274544078443158,C9H18NO-,0.0274544078443158,,,,,,,,,,,C9H19NO,2.0,C3H6O,2.0,C3H3FO3,1.0,,,,,,,,,,,random +,Rand-22-minT-lowconc,,volume,234.49125,C9H20N+piper,0.0113028177699249,Pt+2,0.0113028177699249,Co+2,0.0113028177699249,,,,,,,,,,,F2NO4S2-,0.0339084533097748,Br-,0.0113028177699249,BF4-,0.0113028177699249,,,,,,,,,,,CH2Cl2,1.0,C4H8O3,1.0,C6H5F,2.0,,,,,,,,,,,random +,Rand-22-maxT-lowconc,,volume,334.5425,C9H20N+piper,0.0113028177699249,Pt+2,0.0113028177699249,Co+2,0.0113028177699249,,,,,,,,,,,F2NO4S2-,0.0339084533097748,Br-,0.0113028177699249,BF4-,0.0113028177699249,,,,,,,,,,,CH2Cl2,1.0,C4H8O3,1.0,C6H5F,2.0,,,,,,,,,,,random +,Rand-22-minT-highconc,,volume,234.49125,C9H20N+piper,0.0240226068637763,Pt+2,0.0240226068637763,Co+2,0.0240226068637763,,,,,,,,,,,F2NO4S2-,0.0720678205913289,Br-,0.0240226068637763,BF4-,0.0240226068637763,,,,,,,,,,,CH2Cl2,1.0,C4H8O3,1.0,C6H5F,2.0,,,,,,,,,,,random +,Rand-22-maxT-highconc,,volume,334.5425,C9H20N+piper,0.0240226068637763,Pt+2,0.0240226068637763,Co+2,0.0240226068637763,,,,,,,,,,,F2NO4S2-,0.0720678205913289,Br-,0.0240226068637763,BF4-,0.0240226068637763,,,,,,,,,,,CH2Cl2,1.0,C4H8O3,1.0,C6H5F,2.0,,,,,,,,,,,random +,Rand-23-minT-lowconc,,volume,237.3,Zn+2,0.0082202311053999,Hf+4,0.0082202311053999,Be+2,0.0082202311053999,,,,,,,,,,,C4H6F3O2-,0.0411011555269997,NO3-,0.0164404622107999,CHO3-,0.0082202311053999,,,,,,,,,,,C4H10O2,2.0,C4H6O2,1.0,C4H5F3O2,2.0,,,,,,,,,,,random +,Rand-23-maxT-lowconc,,volume,359.67,Zn+2,0.0082202311053999,Hf+4,0.0082202311053999,Be+2,0.0082202311053999,,,,,,,,,,,C4H6F3O2-,0.0411011555269997,NO3-,0.0164404622107999,CHO3-,0.0082202311053999,,,,,,,,,,,C4H10O2,2.0,C4H6O2,1.0,C4H5F3O2,2.0,,,,,,,,,,,random +,Rand-23-minT-highconc,,volume,237.3,Zn+2,0.0174709868100191,Hf+4,0.0174709868100191,Be+2,0.0174709868100191,,,,,,,,,,,C4H6F3O2-,0.0873549340500957,NO3-,0.0349419736200382,CHO3-,0.0174709868100191,,,,,,,,,,,C4H10O2,2.0,C4H6O2,1.0,C4H5F3O2,2.0,,,,,,,,,,,random +,Rand-23-maxT-highconc,,volume,359.67,Zn+2,0.0174709868100191,Hf+4,0.0174709868100191,Be+2,0.0174709868100191,,,,,,,,,,,C4H6F3O2-,0.0873549340500957,NO3-,0.0349419736200382,CHO3-,0.0174709868100191,,,,,,,,,,,C4H10O2,2.0,C4H6O2,1.0,C4H5F3O2,2.0,,,,,,,,,,,random +,Rand-24-minT-lowconc,,volume,222.6,Cr+3,0.0100469491288221,Tl+3,0.0100469491288221,Pt+2,0.0100469491288221,,,,,,,,,,,F2NO4S2-,0.0401877965152886,I-,0.0100469491288221,O4P-3,0.0100469491288221,,,,,,,,,,,C4H8O,2.0,H2O,2.0,C3H8O,1.0,,,,,,,,,,,random +,Rand-24-maxT-lowconc,,volume,338.124,Cr+3,0.0100469491288221,Tl+3,0.0100469491288221,Pt+2,0.0100469491288221,,,,,,,,,,,F2NO4S2-,0.0401877965152886,I-,0.0100469491288221,O4P-3,0.0100469491288221,,,,,,,,,,,C4H8O,2.0,H2O,2.0,C3H8O,1.0,,,,,,,,,,,random +,Rand-24-minT-highconc,,volume,222.6,Cr+3,0.0213534283233567,Tl+3,0.0213534283233567,Pt+2,0.0213534283233567,,,,,,,,,,,F2NO4S2-,0.0854137132934269,I-,0.0213534283233567,O4P-3,0.0213534283233567,,,,,,,,,,,C4H8O,2.0,H2O,2.0,C3H8O,1.0,,,,,,,,,,,random +,Rand-24-maxT-highconc,,volume,338.124,Cr+3,0.0213534283233567,Tl+3,0.0213534283233567,Pt+2,0.0213534283233567,,,,,,,,,,,F2NO4S2-,0.0854137132934269,I-,0.0213534283233567,O4P-3,0.0213534283233567,,,,,,,,,,,C4H8O,2.0,H2O,2.0,C3H8O,1.0,,,,,,,,,,,random +,Rand-25-minT-lowconc,,volume,254.80875000000003,O2V+,0.0328809244215998,Ba+2,0.0082202311053999,Co+2,0.0082202311053999,,,,,,,,,,,C2H4O2-2,0.0246606933161998,BH4-,0.0082202311053999,C9H18NO-,0.0082202311053999,,,,,,,,,,,C2H4Br2,2.0,C4H11NO,1.0,CH2Cl2,1.0,,,,,,,,,,,random +,Rand-25-maxT-lowconc,,volume,359.955,O2V+,0.0328809244215998,Ba+2,0.0082202311053999,Co+2,0.0082202311053999,,,,,,,,,,,C2H4O2-2,0.0246606933161998,BH4-,0.0082202311053999,C9H18NO-,0.0082202311053999,,,,,,,,,,,C2H4Br2,2.0,C4H11NO,1.0,CH2Cl2,1.0,,,,,,,,,,,random +,Rand-25-minT-highconc,,volume,254.80875000000003,O2V+,0.0698839472400765,Ba+2,0.0174709868100191,Co+2,0.0174709868100191,,,,,,,,,,,C2H4O2-2,0.0524129604300574,BH4-,0.0174709868100191,C9H18NO-,0.0174709868100191,,,,,,,,,,,C2H4Br2,2.0,C4H11NO,1.0,CH2Cl2,1.0,,,,,,,,,,,random +,Rand-25-maxT-highconc,,volume,359.955,O2V+,0.0698839472400765,Ba+2,0.0174709868100191,Co+2,0.0174709868100191,,,,,,,,,,,C2H4O2-2,0.0524129604300574,BH4-,0.0174709868100191,C9H18NO-,0.0174709868100191,,,,,,,,,,,C2H4Br2,2.0,C4H11NO,1.0,CH2Cl2,1.0,,,,,,,,,,,random +,Rand-26-minT-lowconc,,volume,218.89,V+2,0.0075352118466166,Hf+4,0.0075352118466166,Na+,0.0301408473864664,,,,,,,,,,,O4S-2,0.0301408473864664,ClO4-,0.0075352118466166,C2H5O-,0.0075352118466166,,,,,,,,,,,C2H4Cl2-ethane,1.0,CH3OH,1.0,C6H15NO2,1.0,,,,,,,,,,,random +,Rand-26-maxT-lowconc,,volume,359.955,V+2,0.0075352118466166,Hf+4,0.0075352118466166,Na+,0.0301408473864664,,,,,,,,,,,O4S-2,0.0301408473864664,ClO4-,0.0075352118466166,C2H5O-,0.0075352118466166,,,,,,,,,,,C2H4Cl2-ethane,1.0,CH3OH,1.0,C6H15NO2,1.0,,,,,,,,,,,random +,Rand-26-minT-highconc,,volume,218.89,V+2,0.0160150712425175,Hf+4,0.0160150712425175,Na+,0.0640602849700702,,,,,,,,,,,O4S-2,0.0640602849700702,ClO4-,0.0160150712425175,C2H5O-,0.0160150712425175,,,,,,,,,,,C2H4Cl2-ethane,1.0,CH3OH,1.0,C6H15NO2,1.0,,,,,,,,,,,random +,Rand-26-maxT-highconc,,volume,359.955,V+2,0.0160150712425175,Hf+4,0.0160150712425175,Na+,0.0640602849700702,,,,,,,,,,,O4S-2,0.0640602849700702,ClO4-,0.0160150712425175,C2H5O-,0.0160150712425175,,,,,,,,,,,C2H4Cl2-ethane,1.0,CH3OH,1.0,C6H15NO2,1.0,,,,,,,,,,,random +,Rand-27-minT-lowconc,,volume,257.075,Pb+2,0.0129175060227713,Ag+2,0.0129175060227713,C4H12NO+,0.0129175060227713,,,,,,,,,,,CH3O-,0.0258350120455427,C9H18NO-,0.0129175060227713,O4S-2,0.0129175060227713,,,,,,,,,,,C4H6O3,1.0,C6H5F,1.0,CHBr3,1.0,,,,,,,,,,,random +,Rand-27-maxT-lowconc,,volume,410.2416666666666,Pb+2,0.0129175060227713,Ag+2,0.0129175060227713,C4H12NO+,0.0129175060227713,,,,,,,,,,,CH3O-,0.0258350120455427,C9H18NO-,0.0129175060227713,O4S-2,0.0129175060227713,,,,,,,,,,,C4H6O3,1.0,C6H5F,1.0,CHBr3,1.0,,,,,,,,,,,random +,Rand-27-minT-highconc,,volume,257.075,Pb+2,0.0274544078443158,Ag+2,0.0274544078443158,C4H12NO+,0.0274544078443158,,,,,,,,,,,CH3O-,0.0549088156886316,C9H18NO-,0.0274544078443158,O4S-2,0.0274544078443158,,,,,,,,,,,C4H6O3,1.0,C6H5F,1.0,CHBr3,1.0,,,,,,,,,,,random +,Rand-27-maxT-highconc,,volume,410.2416666666666,Pb+2,0.0274544078443158,Ag+2,0.0274544078443158,C4H12NO+,0.0274544078443158,,,,,,,,,,,CH3O-,0.0549088156886316,C9H18NO-,0.0274544078443158,O4S-2,0.0274544078443158,,,,,,,,,,,C4H6O3,1.0,C6H5F,1.0,CHBr3,1.0,,,,,,,,,,,random +,Rand-28-minT-lowconc,,volume,326.97,Zn+2,0.0129175060227713,K+,0.0129175060227713,C9H18NO+,0.0129175060227713,,,,,,,,,,,C2H5O-,0.0258350120455427,F-,0.0129175060227713,C4BO8-,0.0129175060227713,,,,,,,,,,,C2H4Br2,1.0,C3H8O3S,1.0,C6H4O2,1.0,,,,,,,,,,,random +,Rand-28-maxT-lowconc,,volume,443.6499999999999,Zn+2,0.0129175060227713,K+,0.0129175060227713,C9H18NO+,0.0129175060227713,,,,,,,,,,,C2H5O-,0.0258350120455427,F-,0.0129175060227713,C4BO8-,0.0129175060227713,,,,,,,,,,,C2H4Br2,1.0,C3H8O3S,1.0,C6H4O2,1.0,,,,,,,,,,,random +,Rand-28-minT-highconc,,volume,326.97,Zn+2,0.0274544078443158,K+,0.0274544078443158,C9H18NO+,0.0274544078443158,,,,,,,,,,,C2H5O-,0.0549088156886316,F-,0.0274544078443158,C4BO8-,0.0274544078443158,,,,,,,,,,,C2H4Br2,1.0,C3H8O3S,1.0,C6H4O2,1.0,,,,,,,,,,,random +,Rand-28-maxT-highconc,,volume,443.6499999999999,Zn+2,0.0274544078443158,K+,0.0274544078443158,C9H18NO+,0.0274544078443158,,,,,,,,,,,C2H5O-,0.0549088156886316,F-,0.0274544078443158,C4BO8-,0.0274544078443158,,,,,,,,,,,C2H4Br2,1.0,C3H8O3S,1.0,C6H4O2,1.0,,,,,,,,,,,random +,Rand-29-minT-lowconc,,volume,287.55300000000005,Zn+2,0.0113028177699249,Ag+2,0.0113028177699249,C9H20N+piper,0.0113028177699249,,,,,,,,,,,C2F6NO4S2-,0.0339084533097748,Br-,0.0113028177699249,ClO4-,0.0113028177699249,,,,,,,,,,,C4H8O2S,2.0,C3H6O3,2.0,C6H15O4P,1.0,,,,,,,,,,,random +,Rand-29-maxT-lowconc,,volume,442.7000000000001,Zn+2,0.0113028177699249,Ag+2,0.0113028177699249,C9H20N+piper,0.0113028177699249,,,,,,,,,,,C2F6NO4S2-,0.0339084533097748,Br-,0.0113028177699249,ClO4-,0.0113028177699249,,,,,,,,,,,C4H8O2S,2.0,C3H6O3,2.0,C6H15O4P,1.0,,,,,,,,,,,random +,Rand-29-minT-highconc,,volume,287.55300000000005,Zn+2,0.0240226068637763,Ag+2,0.0240226068637763,C9H20N+piper,0.0240226068637763,,,,,,,,,,,C2F6NO4S2-,0.0720678205913289,Br-,0.0240226068637763,ClO4-,0.0240226068637763,,,,,,,,,,,C4H8O2S,2.0,C3H6O3,2.0,C6H15O4P,1.0,,,,,,,,,,,random +,Rand-29-maxT-highconc,,volume,442.7000000000001,Zn+2,0.0240226068637763,Ag+2,0.0240226068637763,C9H20N+piper,0.0240226068637763,,,,,,,,,,,C2F6NO4S2-,0.0720678205913289,Br-,0.0240226068637763,ClO4-,0.0240226068637763,,,,,,,,,,,C4H8O2S,2.0,C3H6O3,2.0,C6H15O4P,1.0,,,,,,,,,,,random +,Rand-30-minT-lowconc,,volume,326.02500000000003,Zr+4,0.0064587530113856,V+3,0.0064587530113856,C5H14NO+,0.0322937650569283,,,,,,,,,,,CO3-2,0.0322937650569283,F2NO4S2-,0.0064587530113856,C3H7O-,0.0064587530113856,,,,,,,,,,,C9H19NO,1.0,C3H4O3,1.0,C3H3FO3,2.0,,,,,,,,,,,random +,Rand-30-maxT-lowconc,,volume,462.65,Zr+4,0.0064587530113856,V+3,0.0064587530113856,C5H14NO+,0.0322937650569283,,,,,,,,,,,CO3-2,0.0322937650569283,F2NO4S2-,0.0064587530113856,C3H7O-,0.0064587530113856,,,,,,,,,,,C9H19NO,1.0,C3H4O3,1.0,C3H3FO3,2.0,,,,,,,,,,,random +,Rand-30-minT-highconc,,volume,326.02500000000003,Zr+4,0.0137272039221579,V+3,0.0137272039221579,C5H14NO+,0.0686360196107895,,,,,,,,,,,CO3-2,0.0686360196107895,F2NO4S2-,0.0137272039221579,C3H7O-,0.0137272039221579,,,,,,,,,,,C9H19NO,1.0,C3H4O3,1.0,C3H3FO3,2.0,,,,,,,,,,,random +,Rand-30-maxT-highconc,,volume,462.65,Zr+4,0.0137272039221579,V+3,0.0137272039221579,C5H14NO+,0.0686360196107895,,,,,,,,,,,CO3-2,0.0686360196107895,F2NO4S2-,0.0137272039221579,C3H7O-,0.0137272039221579,,,,,,,,,,,C9H19NO,1.0,C3H4O3,1.0,C3H3FO3,2.0,,,,,,,,,,,random +,Rand-31-minT-lowconc,,volume,239.6625,V+3,0.0100469491288221,Zn+2,0.0100469491288221,Cs+,0.0100469491288221,,,,,,,,,,,F2O2P-,0.0401877965152886,Br-,0.0100469491288221,Cl-,0.0100469491288221,,,,,,,,,,,C2H6O,1.0,C2H3N,1.0,C3H8O3S,2.0,,,,,,,,,,,random +,Rand-31-maxT-lowconc,,volume,370.5,V+3,0.0100469491288221,Zn+2,0.0100469491288221,Cs+,0.0100469491288221,,,,,,,,,,,F2O2P-,0.0401877965152886,Br-,0.0100469491288221,Cl-,0.0100469491288221,,,,,,,,,,,C2H6O,1.0,C2H3N,1.0,C3H8O3S,2.0,,,,,,,,,,,random +,Rand-31-minT-highconc,,volume,239.6625,V+3,0.0213534283233567,Zn+2,0.0213534283233567,Cs+,0.0213534283233567,,,,,,,,,,,F2O2P-,0.0854137132934269,Br-,0.0213534283233567,Cl-,0.0213534283233567,,,,,,,,,,,C2H6O,1.0,C2H3N,1.0,C3H8O3S,2.0,,,,,,,,,,,random +,Rand-31-maxT-highconc,,volume,370.5,V+3,0.0213534283233567,Zn+2,0.0213534283233567,Cs+,0.0213534283233567,,,,,,,,,,,F2O2P-,0.0854137132934269,Br-,0.0213534283233567,Cl-,0.0213534283233567,,,,,,,,,,,C2H6O,1.0,C2H3N,1.0,C3H8O3S,2.0,,,,,,,,,,,random +,Rand-32-minT-lowconc,,volume,302.064,Hf+4,0.0082202311053999,C12H14N2+2,0.0082202311053999,V+2,0.0082202311053999,,,,,,,,,,,BH4-,0.0411011555269997,Cl-,0.0164404622107999,C2H3O2-,0.0082202311053999,,,,,,,,,,,C6H5NO2,2.0,C3H8O3S,1.0,C3H3FO3,2.0,,,,,,,,,,,random +,Rand-32-maxT-lowconc,,volume,444.75200000000007,Hf+4,0.0082202311053999,C12H14N2+2,0.0082202311053999,V+2,0.0082202311053999,,,,,,,,,,,BH4-,0.0411011555269997,Cl-,0.0164404622107999,C2H3O2-,0.0082202311053999,,,,,,,,,,,C6H5NO2,2.0,C3H8O3S,1.0,C3H3FO3,2.0,,,,,,,,,,,random +,Rand-32-minT-highconc,,volume,302.064,Hf+4,0.0174709868100191,C12H14N2+2,0.0174709868100191,V+2,0.0174709868100191,,,,,,,,,,,BH4-,0.0873549340500957,Cl-,0.0349419736200382,C2H3O2-,0.0174709868100191,,,,,,,,,,,C6H5NO2,2.0,C3H8O3S,1.0,C3H3FO3,2.0,,,,,,,,,,,random +,Rand-32-maxT-highconc,,volume,444.75200000000007,Hf+4,0.0174709868100191,C12H14N2+2,0.0174709868100191,V+2,0.0174709868100191,,,,,,,,,,,BH4-,0.0873549340500957,Cl-,0.0349419736200382,C2H3O2-,0.0174709868100191,,,,,,,,,,,C6H5NO2,2.0,C3H8O3S,1.0,C3H3FO3,2.0,,,,,,,,,,,random +,Rand-33-minT-lowconc,,volume,240.79125,Cd+2,0.0100469491288221,Pb+2,0.0100469491288221,Zn+2,0.0100469491288221,,,,,,,,,,,OH-,0.0401877965152886,AsF6-,0.0100469491288221,F6P-,0.0100469491288221,,,,,,,,,,,C4H11NO,1.0,C4H8O3,2.0,CH2Cl2,1.0,,,,,,,,,,,random +,Rand-33-maxT-lowconc,,volume,343.56749999999994,Cd+2,0.0100469491288221,Pb+2,0.0100469491288221,Zn+2,0.0100469491288221,,,,,,,,,,,OH-,0.0401877965152886,AsF6-,0.0100469491288221,F6P-,0.0100469491288221,,,,,,,,,,,C4H11NO,1.0,C4H8O3,2.0,CH2Cl2,1.0,,,,,,,,,,,random +,Rand-33-minT-highconc,,volume,240.79125,Cd+2,0.0213534283233567,Pb+2,0.0213534283233567,Zn+2,0.0213534283233567,,,,,,,,,,,OH-,0.0854137132934269,AsF6-,0.0213534283233567,F6P-,0.0213534283233567,,,,,,,,,,,C4H11NO,1.0,C4H8O3,2.0,CH2Cl2,1.0,,,,,,,,,,,random +,Rand-33-maxT-highconc,,volume,343.56749999999994,Cd+2,0.0213534283233567,Pb+2,0.0213534283233567,Zn+2,0.0213534283233567,,,,,,,,,,,OH-,0.0854137132934269,AsF6-,0.0213534283233567,F6P-,0.0213534283233567,,,,,,,,,,,C4H11NO,1.0,C4H8O3,2.0,CH2Cl2,1.0,,,,,,,,,,,random +,Rand-34-minT-lowconc,,volume,268.1175,OV+2,0.0129175060227713,Rb+,0.0129175060227713,C8H20NO+,0.0129175060227713,,,,,,,,,,,C2H3O2-,0.0258350120455427,C2F6NO4S2-,0.0129175060227713,Br-,0.0129175060227713,,,,,,,,,,,C3H7NO-dimethyl,1.0,C4H7N,1.0,C2H4Br2,2.0,,,,,,,,,,,random +,Rand-34-maxT-lowconc,,volume,399.475,OV+2,0.0129175060227713,Rb+,0.0129175060227713,C8H20NO+,0.0129175060227713,,,,,,,,,,,C2H3O2-,0.0258350120455427,C2F6NO4S2-,0.0129175060227713,Br-,0.0129175060227713,,,,,,,,,,,C3H7NO-dimethyl,1.0,C4H7N,1.0,C2H4Br2,2.0,,,,,,,,,,,random +,Rand-34-minT-highconc,,volume,268.1175,OV+2,0.0274544078443158,Rb+,0.0274544078443158,C8H20NO+,0.0274544078443158,,,,,,,,,,,C2H3O2-,0.0549088156886316,C2F6NO4S2-,0.0274544078443158,Br-,0.0274544078443158,,,,,,,,,,,C3H7NO-dimethyl,1.0,C4H7N,1.0,C2H4Br2,2.0,,,,,,,,,,,random +,Rand-34-maxT-highconc,,volume,399.475,OV+2,0.0274544078443158,Rb+,0.0274544078443158,C8H20NO+,0.0274544078443158,,,,,,,,,,,C2H3O2-,0.0549088156886316,C2F6NO4S2-,0.0274544078443158,Br-,0.0274544078443158,,,,,,,,,,,C3H7NO-dimethyl,1.0,C4H7N,1.0,C2H4Br2,2.0,,,,,,,,,,,random +,Rand-35-minT-lowconc,,volume,262.64700000000005,Be+2,0.0100469491288221,H3O+,0.0100469491288221,Zr+4,0.0100469491288221,,,,,,,,,,,C9H18NO-,0.0401877965152886,CO3-2,0.0100469491288221,Br-,0.0100469491288221,,,,,,,,,,,C4H8O3,2.0,C6H5NO2,1.0,C3H9O4P,2.0,,,,,,,,,,,random +,Rand-35-maxT-lowconc,,volume,414.941,Be+2,0.0100469491288221,H3O+,0.0100469491288221,Zr+4,0.0100469491288221,,,,,,,,,,,C9H18NO-,0.0401877965152886,CO3-2,0.0100469491288221,Br-,0.0100469491288221,,,,,,,,,,,C4H8O3,2.0,C6H5NO2,1.0,C3H9O4P,2.0,,,,,,,,,,,random +,Rand-35-minT-highconc,,volume,262.64700000000005,Be+2,0.0213534283233567,H3O+,0.0213534283233567,Zr+4,0.0213534283233567,,,,,,,,,,,C9H18NO-,0.0854137132934269,CO3-2,0.0213534283233567,Br-,0.0213534283233567,,,,,,,,,,,C4H8O3,2.0,C6H5NO2,1.0,C3H9O4P,2.0,,,,,,,,,,,random +,Rand-35-maxT-highconc,,volume,414.941,Be+2,0.0213534283233567,H3O+,0.0213534283233567,Zr+4,0.0213534283233567,,,,,,,,,,,C9H18NO-,0.0854137132934269,CO3-2,0.0213534283233567,Br-,0.0213534283233567,,,,,,,,,,,C4H8O3,2.0,C6H5NO2,1.0,C3H9O4P,2.0,,,,,,,,,,,random +,Rand-36-minT-lowconc,,volume,271.775,C12H14N2+2,0.0129175060227713,C3H8NO+,0.0129175060227713,Zn+2,0.0129175060227713,,,,,,,,,,,C2H3O2-,0.0258350120455427,BF4-,0.0129175060227713,O4S-2,0.0129175060227713,,,,,,,,,,,C2H5NO,2.0,CHCl3,2.0,C6H15NO2,2.0,,,,,,,,,,,random +,Rand-36-maxT-lowconc,,volume,402.5466666666667,C12H14N2+2,0.0129175060227713,C3H8NO+,0.0129175060227713,Zn+2,0.0129175060227713,,,,,,,,,,,C2H3O2-,0.0258350120455427,BF4-,0.0129175060227713,O4S-2,0.0129175060227713,,,,,,,,,,,C2H5NO,2.0,CHCl3,2.0,C6H15NO2,2.0,,,,,,,,,,,random +,Rand-36-minT-highconc,,volume,271.775,C12H14N2+2,0.0274544078443158,C3H8NO+,0.0274544078443158,Zn+2,0.0274544078443158,,,,,,,,,,,C2H3O2-,0.0549088156886316,BF4-,0.0274544078443158,O4S-2,0.0274544078443158,,,,,,,,,,,C2H5NO,2.0,CHCl3,2.0,C6H15NO2,2.0,,,,,,,,,,,random +,Rand-36-maxT-highconc,,volume,402.5466666666667,C12H14N2+2,0.0274544078443158,C3H8NO+,0.0274544078443158,Zn+2,0.0274544078443158,,,,,,,,,,,C2H3O2-,0.0549088156886316,BF4-,0.0274544078443158,O4S-2,0.0274544078443158,,,,,,,,,,,C2H5NO,2.0,CHCl3,2.0,C6H15NO2,2.0,,,,,,,,,,,random +,Rand-37-minT-lowconc,,volume,252.175,Cd+2,0.0129175060227713,Ag+,0.0129175060227713,Tl+3,0.0129175060227713,,,,,,,,,,,C2H5O-,0.0258350120455427,C2H4O2-2,0.0129175060227713,C6H2O4-2,0.0129175060227713,,,,,,,,,,,C2H6OS,2.0,CCl4,2.0,C6H14,2.0,,,,,,,,,,,random +,Rand-37-maxT-lowconc,,volume,365.37,Cd+2,0.0129175060227713,Ag+,0.0129175060227713,Tl+3,0.0129175060227713,,,,,,,,,,,C2H5O-,0.0258350120455427,C2H4O2-2,0.0129175060227713,C6H2O4-2,0.0129175060227713,,,,,,,,,,,C2H6OS,2.0,CCl4,2.0,C6H14,2.0,,,,,,,,,,,random +,Rand-37-minT-highconc,,volume,252.175,Cd+2,0.0274544078443158,Ag+,0.0274544078443158,Tl+3,0.0274544078443158,,,,,,,,,,,C2H5O-,0.0549088156886316,C2H4O2-2,0.0274544078443158,C6H2O4-2,0.0274544078443158,,,,,,,,,,,C2H6OS,2.0,CCl4,2.0,C6H14,2.0,,,,,,,,,,,random +,Rand-37-maxT-highconc,,volume,365.37,Cd+2,0.0274544078443158,Ag+,0.0274544078443158,Tl+3,0.0274544078443158,,,,,,,,,,,C2H5O-,0.0549088156886316,C2H4O2-2,0.0274544078443158,C6H2O4-2,0.0274544078443158,,,,,,,,,,,C2H6OS,2.0,CCl4,2.0,C6H14,2.0,,,,,,,,,,,random +,Rand-38-minT-lowconc,,volume,249.55,Na+,0.0113028177699249,K+,0.0113028177699249,V+3,0.0113028177699249,,,,,,,,,,,AsF6-,0.0339084533097748,CF3O3S-,0.0113028177699249,F6P-,0.0113028177699249,,,,,,,,,,,C4H7N,2.0,C4H8O2S,2.0,C4H5N,2.0,,,,,,,,,,,random +,Rand-38-maxT-lowconc,,volume,428.45,Na+,0.0113028177699249,K+,0.0113028177699249,V+3,0.0113028177699249,,,,,,,,,,,AsF6-,0.0339084533097748,CF3O3S-,0.0113028177699249,F6P-,0.0113028177699249,,,,,,,,,,,C4H7N,2.0,C4H8O2S,2.0,C4H5N,2.0,,,,,,,,,,,random +,Rand-38-minT-highconc,,volume,249.55,Na+,0.0240226068637763,K+,0.0240226068637763,V+3,0.0240226068637763,,,,,,,,,,,AsF6-,0.0720678205913289,CF3O3S-,0.0240226068637763,F6P-,0.0240226068637763,,,,,,,,,,,C4H7N,2.0,C4H8O2S,2.0,C4H5N,2.0,,,,,,,,,,,random +,Rand-38-maxT-highconc,,volume,428.45,Na+,0.0240226068637763,K+,0.0240226068637763,V+3,0.0240226068637763,,,,,,,,,,,AsF6-,0.0720678205913289,CF3O3S-,0.0240226068637763,F6P-,0.0240226068637763,,,,,,,,,,,C4H7N,2.0,C4H8O2S,2.0,C4H5N,2.0,,,,,,,,,,,random +,Rand-39-minT-lowconc,,volume,276.714375,V+3,0.0100469491288221,Cu+2,0.0100469491288221,Sn+2,0.0100469491288221,,,,,,,,,,,C3H7O-,0.0401877965152886,NO3-,0.0100469491288221,CO3-2,0.0100469491288221,,,,,,,,,,,C3H6O3,1.0,C3H7NO-methyl,2.0,C2H5NO,1.0,,,,,,,,,,,random +,Rand-39-maxT-lowconc,,volume,405.8875,V+3,0.0100469491288221,Cu+2,0.0100469491288221,Sn+2,0.0100469491288221,,,,,,,,,,,C3H7O-,0.0401877965152886,NO3-,0.0100469491288221,CO3-2,0.0100469491288221,,,,,,,,,,,C3H6O3,1.0,C3H7NO-methyl,2.0,C2H5NO,1.0,,,,,,,,,,,random +,Rand-39-minT-highconc,,volume,276.714375,V+3,0.0213534283233567,Cu+2,0.0213534283233567,Sn+2,0.0213534283233567,,,,,,,,,,,C3H7O-,0.0854137132934269,NO3-,0.0213534283233567,CO3-2,0.0213534283233567,,,,,,,,,,,C3H6O3,1.0,C3H7NO-methyl,2.0,C2H5NO,1.0,,,,,,,,,,,random +,Rand-39-maxT-highconc,,volume,405.8875,V+3,0.0213534283233567,Cu+2,0.0213534283233567,Sn+2,0.0213534283233567,,,,,,,,,,,C3H7O-,0.0854137132934269,NO3-,0.0213534283233567,CO3-2,0.0213534283233567,,,,,,,,,,,C3H6O3,1.0,C3H7NO-methyl,2.0,C2H5NO,1.0,,,,,,,,,,,random +,Rand-40-minT-lowconc,,volume,226.14375,Ti+,0.0100469491288221,Ag+2,0.0100469491288221,V+3,0.0100469491288221,,,,,,,,,,,C2H5O-,0.0401877965152886,F-,0.0100469491288221,Br-,0.0100469491288221,,,,,,,,,,,C4H6O3,1.0,C3H6O,2.0,CHBr3,1.0,,,,,,,,,,,random +,Rand-40-maxT-lowconc,,volume,378.93125,Ti+,0.0100469491288221,Ag+2,0.0100469491288221,V+3,0.0100469491288221,,,,,,,,,,,C2H5O-,0.0401877965152886,F-,0.0100469491288221,Br-,0.0100469491288221,,,,,,,,,,,C4H6O3,1.0,C3H6O,2.0,CHBr3,1.0,,,,,,,,,,,random +,Rand-40-minT-highconc,,volume,226.14375,Ti+,0.0213534283233567,Ag+2,0.0213534283233567,V+3,0.0213534283233567,,,,,,,,,,,C2H5O-,0.0854137132934269,F-,0.0213534283233567,Br-,0.0213534283233567,,,,,,,,,,,C4H6O3,1.0,C3H6O,2.0,CHBr3,1.0,,,,,,,,,,,random +,Rand-40-maxT-highconc,,volume,378.93125,Ti+,0.0213534283233567,Ag+2,0.0213534283233567,V+3,0.0213534283233567,,,,,,,,,,,C2H5O-,0.0854137132934269,F-,0.0213534283233567,Br-,0.0213534283233567,,,,,,,,,,,C4H6O3,1.0,C3H6O,2.0,CHBr3,1.0,,,,,,,,,,,random +,Rand-41-minT-lowconc,,volume,375.5325,Rb+,0.0090422542159399,Cr+3,0.0090422542159399,In+3,0.0090422542159399,,,,,,,,,,,NO3-,0.0452112710796997,C4H6F3O2-,0.0090422542159399,BH4-,0.0090422542159399,,,,,,,,,,,C3H3FO3,1.0,C14H8O2,1.0,CHBr3,2.0,,,,,,,,,,,random +,Rand-41-maxT-lowconc,,volume,468.08875,Rb+,0.0090422542159399,Cr+3,0.0090422542159399,In+3,0.0090422542159399,,,,,,,,,,,NO3-,0.0452112710796997,C4H6F3O2-,0.0090422542159399,BH4-,0.0090422542159399,,,,,,,,,,,C3H3FO3,1.0,C14H8O2,1.0,CHBr3,2.0,,,,,,,,,,,random +,Rand-41-minT-highconc,,volume,375.5325,Rb+,0.019218085491021,Cr+3,0.019218085491021,In+3,0.019218085491021,,,,,,,,,,,NO3-,0.0960904274551053,C4H6F3O2-,0.019218085491021,BH4-,0.019218085491021,,,,,,,,,,,C3H3FO3,1.0,C14H8O2,1.0,CHBr3,2.0,,,,,,,,,,,random +,Rand-41-maxT-highconc,,volume,468.08875,Rb+,0.019218085491021,Cr+3,0.019218085491021,In+3,0.019218085491021,,,,,,,,,,,NO3-,0.0960904274551053,C4H6F3O2-,0.019218085491021,BH4-,0.019218085491021,,,,,,,,,,,C3H3FO3,1.0,C14H8O2,1.0,CHBr3,2.0,,,,,,,,,,,random +,Rand-42-minT-lowconc,,volume,338.79300000000006,Hg+2,0.0113028177699249,H3O+,0.0113028177699249,OV+2,0.0113028177699249,,,,,,,,,,,C4H6F3O2-,0.0339084533097748,C2F6NO4S2-,0.0113028177699249,ClO4-,0.0113028177699249,,,,,,,,,,,CHBr3,1.0,C9H18NO,2.0,C2H5NO,2.0,,,,,,,,,,,random +,Rand-42-maxT-lowconc,,volume,445.075,Hg+2,0.0113028177699249,H3O+,0.0113028177699249,OV+2,0.0113028177699249,,,,,,,,,,,C4H6F3O2-,0.0339084533097748,C2F6NO4S2-,0.0113028177699249,ClO4-,0.0113028177699249,,,,,,,,,,,CHBr3,1.0,C9H18NO,2.0,C2H5NO,2.0,,,,,,,,,,,random +,Rand-42-minT-highconc,,volume,338.79300000000006,Hg+2,0.0240226068637763,H3O+,0.0240226068637763,OV+2,0.0240226068637763,,,,,,,,,,,C4H6F3O2-,0.0720678205913289,C2F6NO4S2-,0.0240226068637763,ClO4-,0.0240226068637763,,,,,,,,,,,CHBr3,1.0,C9H18NO,2.0,C2H5NO,2.0,,,,,,,,,,,random +,Rand-42-maxT-highconc,,volume,445.075,Hg+2,0.0240226068637763,H3O+,0.0240226068637763,OV+2,0.0240226068637763,,,,,,,,,,,C4H6F3O2-,0.0720678205913289,C2F6NO4S2-,0.0240226068637763,ClO4-,0.0240226068637763,,,,,,,,,,,CHBr3,1.0,C9H18NO,2.0,C2H5NO,2.0,,,,,,,,,,,random +,Rand-43-minT-lowconc,,volume,282.63375,Hg+2,0.0129175060227713,Fe+2,0.0129175060227713,Rb+,0.0129175060227713,,,,,,,,,,,OH-,0.0258350120455427,C2H4O2-2,0.0129175060227713,CF3O3S-,0.0129175060227713,,,,,,,,,,,C3H7NO-dimethyl,2.0,C6H5NO2,1.0,,,,,,,,,,,,,random +,Rand-43-maxT-lowconc,,volume,443.62625,Hg+2,0.0129175060227713,Fe+2,0.0129175060227713,Rb+,0.0129175060227713,,,,,,,,,,,OH-,0.0258350120455427,C2H4O2-2,0.0129175060227713,CF3O3S-,0.0129175060227713,,,,,,,,,,,C3H7NO-dimethyl,2.0,C6H5NO2,1.0,,,,,,,,,,,,,random +,Rand-43-minT-highconc,,volume,282.63375,Hg+2,0.0274544078443158,Fe+2,0.0274544078443158,Rb+,0.0274544078443158,,,,,,,,,,,OH-,0.0549088156886316,C2H4O2-2,0.0274544078443158,CF3O3S-,0.0274544078443158,,,,,,,,,,,C3H7NO-dimethyl,2.0,C6H5NO2,1.0,,,,,,,,,,,,,random +,Rand-43-maxT-highconc,,volume,443.62625,Hg+2,0.0274544078443158,Fe+2,0.0274544078443158,Rb+,0.0274544078443158,,,,,,,,,,,OH-,0.0549088156886316,C2H4O2-2,0.0274544078443158,CF3O3S-,0.0274544078443158,,,,,,,,,,,C3H7NO-dimethyl,2.0,C6H5NO2,1.0,,,,,,,,,,,,,random +,Rand-44-minT-lowconc,,volume,227.85,Zr+4,0.0075352118466166,Ca+2,0.0075352118466166,C4H12NO+,0.0376760592330831,,,,,,,,,,,O4P-3,0.0226056355398498,ClO4-,0.0075352118466166,AsF6-,0.0075352118466166,,,,,,,,,,,C4H8O,2.0,C3H8O3S,2.0,C6H5F,1.0,,,,,,,,,,,random +,Rand-44-maxT-lowconc,,volume,359.1,Zr+4,0.0075352118466166,Ca+2,0.0075352118466166,C4H12NO+,0.0376760592330831,,,,,,,,,,,O4P-3,0.0226056355398498,ClO4-,0.0075352118466166,AsF6-,0.0075352118466166,,,,,,,,,,,C4H8O,2.0,C3H8O3S,2.0,C6H5F,1.0,,,,,,,,,,,random +,Rand-44-minT-highconc,,volume,227.85,Zr+4,0.0160150712425175,Ca+2,0.0160150712425175,C4H12NO+,0.0800753562125877,,,,,,,,,,,O4P-3,0.0480452137275526,ClO4-,0.0160150712425175,AsF6-,0.0160150712425175,,,,,,,,,,,C4H8O,2.0,C3H8O3S,2.0,C6H5F,1.0,,,,,,,,,,,random +,Rand-44-maxT-highconc,,volume,359.1,Zr+4,0.0160150712425175,Ca+2,0.0160150712425175,C4H12NO+,0.0800753562125877,,,,,,,,,,,O4P-3,0.0480452137275526,ClO4-,0.0160150712425175,AsF6-,0.0160150712425175,,,,,,,,,,,C4H8O,2.0,C3H8O3S,2.0,C6H5F,1.0,,,,,,,,,,,random +,Rand-45-minT-lowconc,,volume,334.11,C4H12NO+,0.0150704236932332,Y+3,0.0150704236932332,O2V+,0.0150704236932332,,,,,,,,,,,CHO3-,0.0150704236932332,O4P-3,0.0150704236932332,C2H5O-,0.0150704236932332,,,,,,,,,,,C4H10O2,1.0,C3H7NO-dimethyl,2.0,C6H4O4,2.0,,,,,,,,,,,random +,Rand-45-maxT-lowconc,,volume,400.14,C4H12NO+,0.0150704236932332,Y+3,0.0150704236932332,O2V+,0.0150704236932332,,,,,,,,,,,CHO3-,0.0150704236932332,O4P-3,0.0150704236932332,C2H5O-,0.0150704236932332,,,,,,,,,,,C4H10O2,1.0,C3H7NO-dimethyl,2.0,C6H4O4,2.0,,,,,,,,,,,random +,Rand-45-minT-highconc,,volume,334.11,C4H12NO+,0.0320301424850351,Y+3,0.0320301424850351,O2V+,0.0320301424850351,,,,,,,,,,,CHO3-,0.0320301424850351,O4P-3,0.0320301424850351,C2H5O-,0.0320301424850351,,,,,,,,,,,C4H10O2,1.0,C3H7NO-dimethyl,2.0,C6H4O4,2.0,,,,,,,,,,,random +,Rand-45-maxT-highconc,,volume,400.14,C4H12NO+,0.0320301424850351,Y+3,0.0320301424850351,O2V+,0.0320301424850351,,,,,,,,,,,CHO3-,0.0320301424850351,O4P-3,0.0320301424850351,C2H5O-,0.0320301424850351,,,,,,,,,,,C4H10O2,1.0,C3H7NO-dimethyl,2.0,C6H4O4,2.0,,,,,,,,,,,random +,Rand-46-minT-lowconc,,volume,343.08750000000003,Be+2,0.0129175060227713,Ca+2,0.0129175060227713,C9H20N+piper,0.0129175060227713,,,,,,,,,,,Br-,0.0258350120455427,CHO3-,0.0129175060227713,CO3-2,0.0129175060227713,,,,,,,,,,,CH4N2O,1.0,C6H6O2,1.0,C2H3N,2.0,,,,,,,,,,,random +,Rand-46-maxT-lowconc,,volume,409.2125,Be+2,0.0129175060227713,Ca+2,0.0129175060227713,C9H20N+piper,0.0129175060227713,,,,,,,,,,,Br-,0.0258350120455427,CHO3-,0.0129175060227713,CO3-2,0.0129175060227713,,,,,,,,,,,CH4N2O,1.0,C6H6O2,1.0,C2H3N,2.0,,,,,,,,,,,random +,Rand-46-minT-highconc,,volume,343.08750000000003,Be+2,0.0274544078443158,Ca+2,0.0274544078443158,C9H20N+piper,0.0274544078443158,,,,,,,,,,,Br-,0.0549088156886316,CHO3-,0.0274544078443158,CO3-2,0.0274544078443158,,,,,,,,,,,CH4N2O,1.0,C6H6O2,1.0,C2H3N,2.0,,,,,,,,,,,random +,Rand-46-maxT-highconc,,volume,409.2125,Be+2,0.0274544078443158,Ca+2,0.0274544078443158,C9H20N+piper,0.0274544078443158,,,,,,,,,,,Br-,0.0549088156886316,CHO3-,0.0274544078443158,CO3-2,0.0274544078443158,,,,,,,,,,,CH4N2O,1.0,C6H6O2,1.0,C2H3N,2.0,,,,,,,,,,,random +,Rand-47-minT-lowconc,,volume,263.50800000000004,Cr+3,0.0100469491288221,C9H20N+pyro,0.0100469491288221,Hg+2,0.0100469491288221,,,,,,,,,,,CHO3-,0.0401877965152886,C2F6NO4S2-,0.0100469491288221,C4BO8-,0.0100469491288221,,,,,,,,,,,C2H6OS,2.0,C3H7NO-dimethyl,1.0,C4H8O2,2.0,,,,,,,,,,,random +,Rand-47-maxT-lowconc,,volume,399.608,Cr+3,0.0100469491288221,C9H20N+pyro,0.0100469491288221,Hg+2,0.0100469491288221,,,,,,,,,,,CHO3-,0.0401877965152886,C2F6NO4S2-,0.0100469491288221,C4BO8-,0.0100469491288221,,,,,,,,,,,C2H6OS,2.0,C3H7NO-dimethyl,1.0,C4H8O2,2.0,,,,,,,,,,,random +,Rand-47-minT-highconc,,volume,263.50800000000004,Cr+3,0.0213534283233567,C9H20N+pyro,0.0213534283233567,Hg+2,0.0213534283233567,,,,,,,,,,,CHO3-,0.0854137132934269,C2F6NO4S2-,0.0213534283233567,C4BO8-,0.0213534283233567,,,,,,,,,,,C2H6OS,2.0,C3H7NO-dimethyl,1.0,C4H8O2,2.0,,,,,,,,,,,random +,Rand-47-maxT-highconc,,volume,399.608,Cr+3,0.0213534283233567,C9H20N+pyro,0.0213534283233567,Hg+2,0.0213534283233567,,,,,,,,,,,CHO3-,0.0854137132934269,C2F6NO4S2-,0.0213534283233567,C4BO8-,0.0213534283233567,,,,,,,,,,,C2H6OS,2.0,C3H7NO-dimethyl,1.0,C4H8O2,2.0,,,,,,,,,,,random +,Rand-48-minT-lowconc,,volume,306.39000000000004,Cd+2,0.0113028177699249,C6H15NO2+,0.0113028177699249,Ca+2,0.0113028177699249,,,,,,,,,,,AsF6-,0.0339084533097748,F-,0.0113028177699249,CF3O3S-,0.0113028177699249,,,,,,,,,,,C3H7NO-dimethyl,2.0,C6H18N3OP,2.0,C9H19NO,1.0,,,,,,,,,,,random +,Rand-48-maxT-lowconc,,volume,465.31,Cd+2,0.0113028177699249,C6H15NO2+,0.0113028177699249,Ca+2,0.0113028177699249,,,,,,,,,,,AsF6-,0.0339084533097748,F-,0.0113028177699249,CF3O3S-,0.0113028177699249,,,,,,,,,,,C3H7NO-dimethyl,2.0,C6H18N3OP,2.0,C9H19NO,1.0,,,,,,,,,,,random +,Rand-48-minT-highconc,,volume,306.39000000000004,Cd+2,0.0240226068637763,C6H15NO2+,0.0240226068637763,Ca+2,0.0240226068637763,,,,,,,,,,,AsF6-,0.0720678205913289,F-,0.0240226068637763,CF3O3S-,0.0240226068637763,,,,,,,,,,,C3H7NO-dimethyl,2.0,C6H18N3OP,2.0,C9H19NO,1.0,,,,,,,,,,,random +,Rand-48-maxT-highconc,,volume,465.31,Cd+2,0.0240226068637763,C6H15NO2+,0.0240226068637763,Ca+2,0.0240226068637763,,,,,,,,,,,AsF6-,0.0720678205913289,F-,0.0240226068637763,CF3O3S-,0.0240226068637763,,,,,,,,,,,C3H7NO-dimethyl,2.0,C6H18N3OP,2.0,C9H19NO,1.0,,,,,,,,,,,random +,Rand-49-minT-lowconc,,volume,204.70800000000008,OV+2,0.0113028177699249,Ag+2,0.0113028177699249,C11H24N+,0.0113028177699249,,,,,,,,,,,AsF6-,0.0339084533097748,OH-,0.0113028177699249,C4H6F3O2-,0.0113028177699249,,,,,,,,,,,C6H14,1.0,C6H14O3,2.0,C4H8O2,2.0,,,,,,,,,,,random +,Rand-49-maxT-lowconc,,volume,363.3370000000001,OV+2,0.0113028177699249,Ag+2,0.0113028177699249,C11H24N+,0.0113028177699249,,,,,,,,,,,AsF6-,0.0339084533097748,OH-,0.0113028177699249,C4H6F3O2-,0.0113028177699249,,,,,,,,,,,C6H14,1.0,C6H14O3,2.0,C4H8O2,2.0,,,,,,,,,,,random +,Rand-49-minT-highconc,,volume,204.70800000000008,OV+2,0.0240226068637763,Ag+2,0.0240226068637763,C11H24N+,0.0240226068637763,,,,,,,,,,,AsF6-,0.0720678205913289,OH-,0.0240226068637763,C4H6F3O2-,0.0240226068637763,,,,,,,,,,,C6H14,1.0,C6H14O3,2.0,C4H8O2,2.0,,,,,,,,,,,random +,Rand-49-maxT-highconc,,volume,363.3370000000001,OV+2,0.0240226068637763,Ag+2,0.0240226068637763,C11H24N+,0.0240226068637763,,,,,,,,,,,AsF6-,0.0720678205913289,OH-,0.0240226068637763,C4H6F3O2-,0.0240226068637763,,,,,,,,,,,C6H14,1.0,C6H14O3,2.0,C4H8O2,2.0,,,,,,,,,,,random +,Rand-50-minT-lowconc,,volume,262.185,Tl+3,0.0100469491288221,Cr+2,0.0100469491288221,C9H20N+pyro,0.0100469491288221,,,,,,,,,,,CHO3-,0.0401877965152886,BF4-,0.0100469491288221,ClO4-,0.0100469491288221,,,,,,,,,,,CCl4,2.0,C2H6O2,2.0,C2H4Cl2-ethane,2.0,,,,,,,,,,,random +,Rand-50-maxT-lowconc,,volume,372.4,Tl+3,0.0100469491288221,Cr+2,0.0100469491288221,C9H20N+pyro,0.0100469491288221,,,,,,,,,,,CHO3-,0.0401877965152886,BF4-,0.0100469491288221,ClO4-,0.0100469491288221,,,,,,,,,,,CCl4,2.0,C2H6O2,2.0,C2H4Cl2-ethane,2.0,,,,,,,,,,,random +,Rand-50-minT-highconc,,volume,262.185,Tl+3,0.0213534283233567,Cr+2,0.0213534283233567,C9H20N+pyro,0.0213534283233567,,,,,,,,,,,CHO3-,0.0854137132934269,BF4-,0.0213534283233567,ClO4-,0.0213534283233567,,,,,,,,,,,CCl4,2.0,C2H6O2,2.0,C2H4Cl2-ethane,2.0,,,,,,,,,,,random +,Rand-50-maxT-highconc,,volume,372.4,Tl+3,0.0213534283233567,Cr+2,0.0213534283233567,C9H20N+pyro,0.0213534283233567,,,,,,,,,,,CHO3-,0.0854137132934269,BF4-,0.0213534283233567,ClO4-,0.0213534283233567,,,,,,,,,,,CCl4,2.0,C2H6O2,2.0,C2H4Cl2-ethane,2.0,,,,,,,,,,,random +,Rand-51-minT-lowconc,,volume,266.175,Ca+2,0.0100469491288221,Cu+2,0.0100469491288221,Hg+2,0.0100469491288221,,,,,,,,,,,C2H3O2-,0.0401877965152886,C4H6F3O2-,0.0100469491288221,C3H7O-,0.0100469491288221,,,,,,,,,,,C3H8O,1.0,C4H11NO,1.0,C4H8O2S,2.0,,,,,,,,,,,random +,Rand-51-maxT-lowconc,,volume,442.3675,Ca+2,0.0100469491288221,Cu+2,0.0100469491288221,Hg+2,0.0100469491288221,,,,,,,,,,,C2H3O2-,0.0401877965152886,C4H6F3O2-,0.0100469491288221,C3H7O-,0.0100469491288221,,,,,,,,,,,C3H8O,1.0,C4H11NO,1.0,C4H8O2S,2.0,,,,,,,,,,,random +,Rand-51-minT-highconc,,volume,266.175,Ca+2,0.0213534283233567,Cu+2,0.0213534283233567,Hg+2,0.0213534283233567,,,,,,,,,,,C2H3O2-,0.0854137132934269,C4H6F3O2-,0.0213534283233567,C3H7O-,0.0213534283233567,,,,,,,,,,,C3H8O,1.0,C4H11NO,1.0,C4H8O2S,2.0,,,,,,,,,,,random +,Rand-51-maxT-highconc,,volume,442.3675,Ca+2,0.0213534283233567,Cu+2,0.0213534283233567,Hg+2,0.0213534283233567,,,,,,,,,,,C2H3O2-,0.0854137132934269,C4H6F3O2-,0.0213534283233567,C3H7O-,0.0213534283233567,,,,,,,,,,,C3H8O,1.0,C4H11NO,1.0,C4H8O2S,2.0,,,,,,,,,,,random +,Rand-52-minT-lowconc,,volume,322.77,V+2,0.0090422542159399,Ca+2,0.0090422542159399,Al+3,0.0090422542159399,,,,,,,,,,,AsF6-,0.0452112710796997,F6P-,0.0090422542159399,CHO3-,0.0090422542159399,,,,,,,,,,,C6H4O4,2.0,C3H7NO-dimethyl,1.0,C3H9O4P,2.0,,,,,,,,,,,random +,Rand-52-maxT-lowconc,,volume,419.71,V+2,0.0090422542159399,Ca+2,0.0090422542159399,Al+3,0.0090422542159399,,,,,,,,,,,AsF6-,0.0452112710796997,F6P-,0.0090422542159399,CHO3-,0.0090422542159399,,,,,,,,,,,C6H4O4,2.0,C3H7NO-dimethyl,1.0,C3H9O4P,2.0,,,,,,,,,,,random +,Rand-52-minT-highconc,,volume,322.77,V+2,0.019218085491021,Ca+2,0.019218085491021,Al+3,0.019218085491021,,,,,,,,,,,AsF6-,0.0960904274551053,F6P-,0.019218085491021,CHO3-,0.019218085491021,,,,,,,,,,,C6H4O4,2.0,C3H7NO-dimethyl,1.0,C3H9O4P,2.0,,,,,,,,,,,random +,Rand-52-maxT-highconc,,volume,419.71,V+2,0.019218085491021,Ca+2,0.019218085491021,Al+3,0.019218085491021,,,,,,,,,,,AsF6-,0.0960904274551053,F6P-,0.019218085491021,CHO3-,0.019218085491021,,,,,,,,,,,C6H4O4,2.0,C3H7NO-dimethyl,1.0,C3H9O4P,2.0,,,,,,,,,,,random +,Rand-53-minT-lowconc,,volume,278.48100000000005,C9H18NO+,0.0258350120455427,C5H14NO+,0.0129175060227713,Zn+2,0.0129175060227713,,,,,,,,,,,O4S-2,0.0129175060227713,C2H4O2-2,0.0129175060227713,C4H6F3O2-,0.0129175060227713,,,,,,,,,,,C6H14,2.0,C2H6O2,1.0,C2H5NO,2.0,,,,,,,,,,,random +,Rand-53-maxT-lowconc,,volume,407.075,C9H18NO+,0.0258350120455427,C5H14NO+,0.0129175060227713,Zn+2,0.0129175060227713,,,,,,,,,,,O4S-2,0.0129175060227713,C2H4O2-2,0.0129175060227713,C4H6F3O2-,0.0129175060227713,,,,,,,,,,,C6H14,2.0,C2H6O2,1.0,C2H5NO,2.0,,,,,,,,,,,random +,Rand-53-minT-highconc,,volume,278.48100000000005,C9H18NO+,0.0549088156886316,C5H14NO+,0.0274544078443158,Zn+2,0.0274544078443158,,,,,,,,,,,O4S-2,0.0274544078443158,C2H4O2-2,0.0274544078443158,C4H6F3O2-,0.0274544078443158,,,,,,,,,,,C6H14,2.0,C2H6O2,1.0,C2H5NO,2.0,,,,,,,,,,,random +,Rand-53-maxT-highconc,,volume,407.075,C9H18NO+,0.0549088156886316,C5H14NO+,0.0274544078443158,Zn+2,0.0274544078443158,,,,,,,,,,,O4S-2,0.0274544078443158,C2H4O2-2,0.0274544078443158,C4H6F3O2-,0.0274544078443158,,,,,,,,,,,C6H14,2.0,C2H6O2,1.0,C2H5NO,2.0,,,,,,,,,,,random +,Rand-54-minT-lowconc,,volume,447.3,Zr+4,0.0082202311053999,Fe+2,0.0082202311053999,Mg+2,0.0082202311053999,,,,,,,,,,,C3H7O-,0.0411011555269997,Cl-,0.0164404622107999,C2H3O2-,0.0082202311053999,,,,,,,,,,,C14H8O2,2.0,CH4N2O,2.0,C9H19NO,2.0,,,,,,,,,,,random +,Rand-54-maxT-lowconc,,volume,502.5183333333333,Zr+4,0.0082202311053999,Fe+2,0.0082202311053999,Mg+2,0.0082202311053999,,,,,,,,,,,C3H7O-,0.0411011555269997,Cl-,0.0164404622107999,C2H3O2-,0.0082202311053999,,,,,,,,,,,C14H8O2,2.0,CH4N2O,2.0,C9H19NO,2.0,,,,,,,,,,,random +,Rand-54-minT-highconc,,volume,447.3,Zr+4,0.0174709868100191,Fe+2,0.0174709868100191,Mg+2,0.0174709868100191,,,,,,,,,,,C3H7O-,0.0873549340500957,Cl-,0.0349419736200382,C2H3O2-,0.0174709868100191,,,,,,,,,,,C14H8O2,2.0,CH4N2O,2.0,C9H19NO,2.0,,,,,,,,,,,random +,Rand-54-maxT-highconc,,volume,502.5183333333333,Zr+4,0.0174709868100191,Fe+2,0.0174709868100191,Mg+2,0.0174709868100191,,,,,,,,,,,C3H7O-,0.0873549340500957,Cl-,0.0349419736200382,C2H3O2-,0.0174709868100191,,,,,,,,,,,C14H8O2,2.0,CH4N2O,2.0,C9H19NO,2.0,,,,,,,,,,,random +,Rand-55-minT-lowconc,,volume,348.44250000000005,C12H14N2+2,0.0113028177699249,C16H36P+,0.0113028177699249,Be+2,0.0113028177699249,,,,,,,,,,,C3H7O-,0.0339084533097748,C2H3O2-,0.0113028177699249,Cl-,0.0113028177699249,,,,,,,,,,,C2H5NO,1.0,C5H5N,1.0,C2H4O4S,2.0,,,,,,,,,,,random +,Rand-55-maxT-lowconc,,volume,438.9475,C12H14N2+2,0.0113028177699249,C16H36P+,0.0113028177699249,Be+2,0.0113028177699249,,,,,,,,,,,C3H7O-,0.0339084533097748,C2H3O2-,0.0113028177699249,Cl-,0.0113028177699249,,,,,,,,,,,C2H5NO,1.0,C5H5N,1.0,C2H4O4S,2.0,,,,,,,,,,,random +,Rand-55-minT-highconc,,volume,348.44250000000005,C12H14N2+2,0.0240226068637763,C16H36P+,0.0240226068637763,Be+2,0.0240226068637763,,,,,,,,,,,C3H7O-,0.0720678205913289,C2H3O2-,0.0240226068637763,Cl-,0.0240226068637763,,,,,,,,,,,C2H5NO,1.0,C5H5N,1.0,C2H4O4S,2.0,,,,,,,,,,,random +,Rand-55-maxT-highconc,,volume,438.9475,C12H14N2+2,0.0240226068637763,C16H36P+,0.0240226068637763,Be+2,0.0240226068637763,,,,,,,,,,,C3H7O-,0.0720678205913289,C2H3O2-,0.0240226068637763,Cl-,0.0240226068637763,,,,,,,,,,,C2H5NO,1.0,C5H5N,1.0,C2H4O4S,2.0,,,,,,,,,,,random +,Rand-56-minT-lowconc,,volume,262.815,Na+,0.0328809244215998,Sr+2,0.0082202311053999,Be+2,0.0082202311053999,,,,,,,,,,,C2H4O2-2,0.0246606933161998,Br-,0.0082202311053999,F2O2P-,0.0082202311053999,,,,,,,,,,,CHCl3,1.0,C4H11NO,2.0,C3H7NO-dimethyl,2.0,,,,,,,,,,,random +,Rand-56-maxT-lowconc,,volume,394.098,Na+,0.0328809244215998,Sr+2,0.0082202311053999,Be+2,0.0082202311053999,,,,,,,,,,,C2H4O2-2,0.0246606933161998,Br-,0.0082202311053999,F2O2P-,0.0082202311053999,,,,,,,,,,,CHCl3,1.0,C4H11NO,2.0,C3H7NO-dimethyl,2.0,,,,,,,,,,,random +,Rand-56-minT-highconc,,volume,262.815,Na+,0.0698839472400765,Sr+2,0.0174709868100191,Be+2,0.0174709868100191,,,,,,,,,,,C2H4O2-2,0.0524129604300574,Br-,0.0174709868100191,F2O2P-,0.0174709868100191,,,,,,,,,,,CHCl3,1.0,C4H11NO,2.0,C3H7NO-dimethyl,2.0,,,,,,,,,,,random +,Rand-56-maxT-highconc,,volume,394.098,Na+,0.0698839472400765,Sr+2,0.0174709868100191,Be+2,0.0174709868100191,,,,,,,,,,,C2H4O2-2,0.0524129604300574,Br-,0.0174709868100191,F2O2P-,0.0174709868100191,,,,,,,,,,,CHCl3,1.0,C4H11NO,2.0,C3H7NO-dimethyl,2.0,,,,,,,,,,,random +,Rand-57-minT-lowconc,,volume,211.17600000000004,H4N+,0.0100469491288221,In+3,0.0100469491288221,Ca+2,0.0100469491288221,,,,,,,,,,,C2F6NO4S2-,0.0401877965152886,F-,0.0100469491288221,F2NO4S2-,0.0100469491288221,,,,,,,,,,,C3H7NO-methyl,2.0,CH2Cl2,2.0,C6H5F,1.0,,,,,,,,,,,random +,Rand-57-maxT-lowconc,,volume,348.68800000000005,H4N+,0.0100469491288221,In+3,0.0100469491288221,Ca+2,0.0100469491288221,,,,,,,,,,,C2F6NO4S2-,0.0401877965152886,F-,0.0100469491288221,F2NO4S2-,0.0100469491288221,,,,,,,,,,,C3H7NO-methyl,2.0,CH2Cl2,2.0,C6H5F,1.0,,,,,,,,,,,random +,Rand-57-minT-highconc,,volume,211.17600000000004,H4N+,0.0213534283233567,In+3,0.0213534283233567,Ca+2,0.0213534283233567,,,,,,,,,,,C2F6NO4S2-,0.0854137132934269,F-,0.0213534283233567,F2NO4S2-,0.0213534283233567,,,,,,,,,,,C3H7NO-methyl,2.0,CH2Cl2,2.0,C6H5F,1.0,,,,,,,,,,,random +,Rand-57-maxT-highconc,,volume,348.68800000000005,H4N+,0.0213534283233567,In+3,0.0213534283233567,Ca+2,0.0213534283233567,,,,,,,,,,,C2F6NO4S2-,0.0854137132934269,F-,0.0213534283233567,F2NO4S2-,0.0213534283233567,,,,,,,,,,,C3H7NO-methyl,2.0,CH2Cl2,2.0,C6H5F,1.0,,,,,,,,,,,random +,Rand-58-minT-lowconc,,volume,265.65000000000003,C9H20N+pyro,0.0150704236932332,Pt+2,0.0150704236932332,C5H14NO+,0.0150704236932332,,,,,,,,,,,CO3-2,0.0150704236932332,F6P-,0.0150704236932332,C4BO8-,0.0150704236932332,,,,,,,,,,,C4H11NO,2.0,C3H9O4P,2.0,C3H3FO3,2.0,,,,,,,,,,,random +,Rand-58-maxT-lowconc,,volume,417.05,C9H20N+pyro,0.0150704236932332,Pt+2,0.0150704236932332,C5H14NO+,0.0150704236932332,,,,,,,,,,,CO3-2,0.0150704236932332,F6P-,0.0150704236932332,C4BO8-,0.0150704236932332,,,,,,,,,,,C4H11NO,2.0,C3H9O4P,2.0,C3H3FO3,2.0,,,,,,,,,,,random +,Rand-58-minT-highconc,,volume,265.65000000000003,C9H20N+pyro,0.0320301424850351,Pt+2,0.0320301424850351,C5H14NO+,0.0320301424850351,,,,,,,,,,,CO3-2,0.0320301424850351,F6P-,0.0320301424850351,C4BO8-,0.0320301424850351,,,,,,,,,,,C4H11NO,2.0,C3H9O4P,2.0,C3H3FO3,2.0,,,,,,,,,,,random +,Rand-58-maxT-highconc,,volume,417.05,C9H20N+pyro,0.0320301424850351,Pt+2,0.0320301424850351,C5H14NO+,0.0320301424850351,,,,,,,,,,,CO3-2,0.0320301424850351,F6P-,0.0320301424850351,C4BO8-,0.0320301424850351,,,,,,,,,,,C4H11NO,2.0,C3H9O4P,2.0,C3H3FO3,2.0,,,,,,,,,,,random +,Rand-59-minT-lowconc,,volume,237.3,Tl+3,0.0100469491288221,C6H15NO2+,0.0100469491288221,Co+2,0.0100469491288221,,,,,,,,,,,C4H6F3O2-,0.0401877965152886,C9H18NO-,0.0100469491288221,BF4-,0.0100469491288221,,,,,,,,,,,C6H14,1.0,C2H4Cl2-ethane,1.0,CH3NO2,2.0,,,,,,,,,,,random +,Rand-59-maxT-lowconc,,volume,343.54375,Tl+3,0.0100469491288221,C6H15NO2+,0.0100469491288221,Co+2,0.0100469491288221,,,,,,,,,,,C4H6F3O2-,0.0401877965152886,C9H18NO-,0.0100469491288221,BF4-,0.0100469491288221,,,,,,,,,,,C6H14,1.0,C2H4Cl2-ethane,1.0,CH3NO2,2.0,,,,,,,,,,,random +,Rand-59-minT-highconc,,volume,237.3,Tl+3,0.0213534283233567,C6H15NO2+,0.0213534283233567,Co+2,0.0213534283233567,,,,,,,,,,,C4H6F3O2-,0.0854137132934269,C9H18NO-,0.0213534283233567,BF4-,0.0213534283233567,,,,,,,,,,,C6H14,1.0,C2H4Cl2-ethane,1.0,CH3NO2,2.0,,,,,,,,,,,random +,Rand-59-maxT-highconc,,volume,343.54375,Tl+3,0.0213534283233567,C6H15NO2+,0.0213534283233567,Co+2,0.0213534283233567,,,,,,,,,,,C4H6F3O2-,0.0854137132934269,C9H18NO-,0.0213534283233567,BF4-,0.0213534283233567,,,,,,,,,,,C6H14,1.0,C2H4Cl2-ethane,1.0,CH3NO2,2.0,,,,,,,,,,,random +,Rand-60-minT-lowconc,,volume,177.20499999999998,Co+2,0.0129175060227713,Li+,0.0129175060227713,C6H15NO2+,0.0129175060227713,,,,,,,,,,,CH3O-,0.0258350120455427,BH4-,0.0129175060227713,ClO4-,0.0129175060227713,,,,,,,,,,,C5H4F8O,1.0,C4H8O,1.0,CH2Cl2,1.0,,,,,,,,,,,random +,Rand-60-maxT-lowconc,,volume,325.40666666666664,Co+2,0.0129175060227713,Li+,0.0129175060227713,C6H15NO2+,0.0129175060227713,,,,,,,,,,,CH3O-,0.0258350120455427,BH4-,0.0129175060227713,ClO4-,0.0129175060227713,,,,,,,,,,,C5H4F8O,1.0,C4H8O,1.0,CH2Cl2,1.0,,,,,,,,,,,random +,Rand-60-minT-highconc,,volume,177.20499999999998,Co+2,0.0274544078443158,Li+,0.0274544078443158,C6H15NO2+,0.0274544078443158,,,,,,,,,,,CH3O-,0.0549088156886316,BH4-,0.0274544078443158,ClO4-,0.0274544078443158,,,,,,,,,,,C5H4F8O,1.0,C4H8O,1.0,CH2Cl2,1.0,,,,,,,,,,,random +,Rand-60-maxT-highconc,,volume,325.40666666666664,Co+2,0.0274544078443158,Li+,0.0274544078443158,C6H15NO2+,0.0274544078443158,,,,,,,,,,,CH3O-,0.0549088156886316,BH4-,0.0274544078443158,ClO4-,0.0274544078443158,,,,,,,,,,,C5H4F8O,1.0,C4H8O,1.0,CH2Cl2,1.0,,,,,,,,,,,random diff --git a/electrolytes/ff/Ag+.lt b/electrolytes/ff/Ag+.lt new file mode 100644 index 0000000..13c56d7 --- /dev/null +++ b/electrolytes/ff/Ag+.lt @@ -0,0 +1,13 @@ +Ag+ { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Ag $mol @atom:Ag 1 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Ag 107.9 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Ag @atom:Ag 0.00699604 2.366226995380741 + } +} diff --git a/electrolytes/ff/Ag+.pdb b/electrolytes/ff/Ag+.pdb new file mode 100644 index 0000000..4f103d8 --- /dev/null +++ b/electrolytes/ff/Ag+.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 AG0 UNK 1 0.000 0.000 0.000 1.00 0.00 AG +END diff --git a/electrolytes/ff/Ag+2.lt b/electrolytes/ff/Ag+2.lt new file mode 100644 index 0000000..6de08c2 --- /dev/null +++ b/electrolytes/ff/Ag+2.lt @@ -0,0 +1,13 @@ +Ag+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Ag2 $mol @atom:Ag2 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Ag2 107.9 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Ag2 @atom:Ag2 0.00321068 2.261100946640181 + } +} diff --git a/electrolytes/ff/Ag+2.pdb b/electrolytes/ff/Ag+2.pdb new file mode 100644 index 0000000..ae77f21 --- /dev/null +++ b/electrolytes/ff/Ag+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 AG2 UNK 1 0.000 0.000 0.000 1.00 0.00 AG +END diff --git a/electrolytes/ff/Al+3.lt b/electrolytes/ff/Al+3.lt new file mode 100644 index 0000000..99d350b --- /dev/null +++ b/electrolytes/ff/Al+3.lt @@ -0,0 +1,13 @@ +Al+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Al $mol @atom:Al 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Al 26.98 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Al @atom:Al 0.00412163 2.29317330049 + } +} diff --git a/electrolytes/ff/Al+3.pdb b/electrolytes/ff/Al+3.pdb new file mode 100644 index 0000000..b6ccf53 --- /dev/null +++ b/electrolytes/ff/Al+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 AL0 UNK 1 0.000 0.000 0.000 1.00 0.00 AL +END diff --git a/electrolytes/ff/AsF6-.lt b/electrolytes/ff/AsF6-.lt new file mode 100644 index 0000000..cedc531 --- /dev/null +++ b/electrolytes/ff/AsF6-.lt @@ -0,0 +1,70 @@ +AsF6- inherits OPLSCM1A { + ### Inheriting from oplsaa.lt + write("Data Atoms") { + $atom:as1 $mol @atom:As 1.169 -0.000 0.000 -0.000 # P + $atom:f1 $mol @atom:F1 -0.3615 -1.181 -0.000 1.181 # F + $atom:f2 $mol @atom:F2 -0.3615 1.181 0.000 -1.181 # F + $atom:f3 $mol @atom:F3 -0.3615 1.181 0.000 1.181 # F + $atom:f4 $mol @atom:F4 -0.3615 -1.181 -0.000 -1.181 # F + $atom:f5 $mol @atom:F5 -0.3615 0.000 -1.670 -0.000 # F + $atom:f6 $mol @atom:F6 -0.3615 -0.000 1.670 -0.000 # F + } +write_once("Data Masses") { + @atom:As 74.9216 + @atom:F1 18.998 + @atom:F2 18.998 + @atom:F3 18.998 + @atom:F4 18.998 + @atom:F5 18.998 + @atom:F6 18.998 + } + write("Data Bonds") { + $bond:asf1 @bond:AsF1 $atom:as1 $atom:f1 + $bond:asf2 @bond:AsF2 $atom:as1 $atom:f2 + $bond:asf3 @bond:AsF3 $atom:as1 $atom:f3 + $bond:asf4 @bond:AsF4 $atom:as1 $atom:f4 + $bond:asf5 @bond:AsF5 $atom:as1 $atom:f5 + $bond:asf6 @bond:AsF6 $atom:as1 $atom:f6 + } + write("Data Angles") { + $angle:fasf1 @angle:FAsF1 $atom:f1 $atom:as1 $atom:f2 + $angle:fasf2 @angle:FAsF2 $atom:f1 $atom:as1 $atom:f3 + $angle:fasf4 @angle:FAsF4 $atom:f1 $atom:as1 $atom:f5 + $angle:fasf5 @angle:FAsF5 $atom:f1 $atom:as1 $atom:f6 + $angle:fasf6 @angle:FAsF6 $atom:f2 $atom:as1 $atom:f3 + $angle:fasf7 @angle:FAsF7 $atom:f2 $atom:as1 $atom:f4 + $angle:fasf9 @angle:FAsF9 $atom:f2 $atom:as1 $atom:f6 + $angle:fasf10 @angle:FAsF10 $atom:f3 $atom:as1 $atom:f4 + $angle:fasf11 @angle:FAsF11 $atom:f3 $atom:as1 $atom:f5 + $angle:fasf13 @angle:FAsF13 $atom:f4 $atom:as1 $atom:f5 + $angle:fasf14 @angle:FAsF14 $atom:f4 $atom:as1 $atom:f6 + $angle:fasf15 @angle:FAsF15 $atom:f5 $atom:as1 $atom:f6 + } + write_once("In Settings") { + bond_coeff @bond:AsF1 292.9039197 1.799 + bond_coeff @bond:AsF2 292.9039197 1.799 + bond_coeff @bond:AsF3 292.9039197 1.799 + bond_coeff @bond:AsF4 292.9039197 1.799 + bond_coeff @bond:AsF5 292.9039197 1.799 + bond_coeff @bond:AsF6 292.9039197 1.799 + angle_coeff @angle:FAsF1 127.51912 90 + angle_coeff @angle:FAsF2 127.51912 90 + angle_coeff @angle:FAsF4 127.51912 90 + angle_coeff @angle:FAsF5 127.51912 90 + angle_coeff @angle:FAsF6 127.51912 90 + angle_coeff @angle:FAsF7 127.51912 90 + angle_coeff @angle:FAsF9 127.51912 90 + angle_coeff @angle:FAsF10 127.51912 90 + angle_coeff @angle:FAsF11 127.51912 90 + angle_coeff @angle:FAsF13 127.51912 90 + angle_coeff @angle:FAsF14 127.51912 90 + angle_coeff @angle:FAsF15 127.51912 90 + pair_coeff @atom:As @atom:As 0.20 3.74 + pair_coeff @atom:F1 @atom:F1 0.061 3.1181 + pair_coeff @atom:F2 @atom:F2 0.061 3.1181 + pair_coeff @atom:F3 @atom:F3 0.061 3.1181 + pair_coeff @atom:F4 @atom:F4 0.061 3.1181 + pair_coeff @atom:F5 @atom:F5 0.061 3.1181 + pair_coeff @atom:F6 @atom:F6 0.061 3.1181 + } +} # end of "AsF6-" type definition diff --git a/electrolytes/ff/AsF6-.mae b/electrolytes/ff/AsF6-.mae new file mode 100644 index 0000000..c470183 --- /dev/null +++ b/electrolytes/ff/AsF6-.mae @@ -0,0 +1,104 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_entry_name + i_m_Spin_multiplicity + s_m_Source_Path + s_m_Source_File + i_j_Number_of_canonical_orbitals + r_j_Final_Energy + r_j_Gas_Phase_Energy + r_j_HOMO + r_j_LUMO + s_j_Jaguar_input_file + s_j_Jaguar_log_file + s_j_Jaguar_mae_file + s_j_Jaguar_output_file + s_j_Jaguar_restart_input_file + s_j_Jaguar_restart_mae_file + s_j_QM_Basis + s_j_QM_Method + s_j_Task + s_m_job_name + i_j_geopt_step_num + i_matsci_Geometry_Iteration + i_j_Geometry_convergence_category + b_ffio_use_custom_oplsdir + i_m_ct_format + ::: + AsF6- + 352 + jag_AsF6-_opt_wB97M-V_DEF2-TZVPD_iter2 + 1 + /Users/levineds/jag_AsF6-_opt_wB97M-V_DEF2-TZVPD_2 + jag_AsF6-_opt_wB97M-V_DEF2-TZVPD_2.01.mae + 291 + -2835.20139059621 + -2835.20139059621 + -0.31495165727973 + 0.177647024676917 + /Users/levineds/jag_AsF6-_opt_wB97M-V_DEF2-TZVPD_2/jag_AsF6-_opt_wB97M-V_DEF2-TZVPD_2.in + /Users/levineds/jag_AsF6-_opt_wB97M-V_DEF2-TZVPD_2/jag_AsF6-_opt_wB97M-V_DEF2-TZVPD_2.log + /Users/levineds/jag_AsF6-_opt_wB97M-V_DEF2-TZVPD_2/jag_AsF6-_opt_wB97M-V_DEF2-TZVPD_2.mae + /Users/levineds/jag_AsF6-_opt_wB97M-V_DEF2-TZVPD_2/jag_AsF6-_opt_wB97M-V_DEF2-TZVPD_2.out + /Users/levineds/jag_AsF6-_opt_wB97M-V_DEF2-TZVPD_2/jag_AsF6-_opt_wB97M-V_DEF2-TZVPD_2.01.in + /Users/levineds/jag_AsF6-_opt_wB97M-V_DEF2-TZVPD_2/jag_AsF6-_opt_wB97M-V_DEF2-TZVPD_2.01.mae + def2-tzvpd + DFT(wb97m-v) + Optimization + jag_AsF6-_opt_wB97M-V_DEF2-TZVPD_2 + 2 + 2 + 0 + 0 + 2 + m_atom[7] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_color + r_m_charge1 + r_m_charge2 + i_m_atomic_number + i_m_formal_charge + s_m_color_rgb + s_m_atom_name + s_m_label_format + i_m_label_color + s_m_label_user_text + r_ffio_custom_charge + r_j_ESP_Charges + ::: + 1 96 -0.000002 0.000004 0.000000 4 1.40650 1.40650 33 -1 1E1EE1 As1 %C1.3 2 "" 1.4065 1.40649572253694 + 2 56 1.734996 -0.000004 0.000000 8 -0.40108 -0.40108 9 0 00FF7F F2 %C1.3 2 "" -0.40108 -0.401082788450071 + 3 56 0.000030 1.735011 0.000000 8 -0.40108 -0.40108 9 0 00FF7F F3 %C1.3 2 "" -0.40108 -0.401084342278652 + 4 56 -1.735003 -0.000007 0.000000 8 -0.40108 -0.40108 9 0 00FF7F F4 %C1.3 2 "" -0.40108 -0.4010830262755 + 5 56 0.000028 -1.734989 0.000000 8 -0.40108 -0.40108 9 0 00FF7F F5 %C1.3 2 "" -0.40108 -0.401082267885471 + 6 56 -0.000026 -0.000009 1.734994 8 -0.40108 -0.40108 9 0 00FF7F F6 %C1.3 2 "" -0.40108 -0.40108164714657 + 7 56 -0.000026 -0.000009 -1.734994 8 -0.40108 -0.40108 9 0 00FF7F F7 %C1.3 2 "" -0.40108 -0.401081650500673 + ::: + } + m_bond[6] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 0 + 2 1 3 0 + 3 1 4 0 + 4 1 5 0 + 5 1 6 0 + 6 1 7 0 + ::: + } +} + diff --git a/electrolytes/ff/AsF6-.pdb b/electrolytes/ff/AsF6-.pdb new file mode 100644 index 0000000..7482252 --- /dev/null +++ b/electrolytes/ff/AsF6-.pdb @@ -0,0 +1,16 @@ +HEADER AsF6- +ATOM 1 As0 UNK 1 -0.082 -0.291 0.000 0.00 0.00 +ATOM 2 F01 UNK 1 -0.082 1.339 0.000 0.00 0.00 +ATOM 3 F02 UNK 1 -0.082 -0.291 -1.630 0.00 0.00 +ATOM 4 F03 UNK 1 1.548 -0.291 0.000 0.00 0.00 +ATOM 5 F04 UNK 1 -0.082 -1.921 0.000 0.00 0.00 +ATOM 6 F05 UNK 1 -0.082 -0.291 1.630 0.00 0.00 +ATOM 7 F06 UNK 1 -1.712 -0.291 0.000 0.00 0.00 +CONECT 2 1 0 0 0 +CONECT 1 2 3 4 5 6 7 +CONECT 3 1 0 0 0 +CONECT 4 1 0 0 0 +CONECT 5 1 0 0 0 +CONECT 6 1 0 0 0 +CONECT 7 1 0 0 0 +END diff --git a/electrolytes/ff/BF4-.lt b/electrolytes/ff/BF4-.lt new file mode 100644 index 0000000..5624070 --- /dev/null +++ b/electrolytes/ff/BF4-.lt @@ -0,0 +1,48 @@ +BF4- inherits OPLSCM1A { + ### Inheriting from oplsaa.lt + write("Data Atoms") { + $atom:b1_bf4 $mol @atom:B1_bf4 0.8276 1.290 -0.392 -0.010 # B + $atom:f1_bf4 $mol @atom:F1_bf4 -0.4569 0.226 -1.449 -0.054 # F + $atom:f2_bf4 $mol @atom:F2_bf4 -0.4569 2.641 -1.042 -0.048 # F + $atom:f3_bf4 $mol @atom:F3_bf4 -0.4569 1.140 0.519 -1.191 # F + $atom:f4_bf4 $mol @atom:F4_bf4 -0.4569 1.152 0.402 1.255 # F + } +write_once("Data Masses") { + @atom:B1_bf4 10.811 + @atom:F1_bf4 18.998 + @atom:F2_bf4 18.998 + @atom:F3_bf4 18.998 + @atom:F4_bf4 18.998 + } + write("Data Bonds") { + $bond:bf1 @bond:BF1_bf4 $atom:b1_bf4 $atom:f1_bf4 + $bond:bf2 @bond:BF2_bf4 $atom:b1_bf4 $atom:f2_bf4 + $bond:bf3 @bond:BF3_bf4 $atom:b1_bf4 $atom:f3_bf4 + $bond:bf4 @bond:BF4_bf4 $atom:b1_bf4 $atom:f4_bf4 + } + write("Data Angles") { + $angle:fbf1_bf4 @angle:FBF1_bf4 $atom:f2_bf4 $atom:b1_bf4 $atom:f1_bf4 + $angle:fbf2_bf4 @angle:FBF2_bf4 $atom:f3_bf4 $atom:b1_bf4 $atom:f1_bf4 + $angle:fbf3_bf4 @angle:FBF3_bf4 $atom:f3_bf4 $atom:b1_bf4 $atom:f2_bf4 + $angle:fbf4_bf4 @angle:FBF4_bf4 $atom:f4_bf4 $atom:b1_bf4 $atom:f1_bf4 + $angle:fbf5_bf4 @angle:FBF5_bf4 $atom:f4_bf4 $atom:b1_bf4 $atom:f2_bf4 + $angle:fbf6_bf4 @angle:FBF6_bf4 $atom:f4_bf4 $atom:b1_bf4 $atom:f3_bf4 + } + write_once("In Settings") { + bond_coeff @bond:BF1_bf4 386.59 1.394 + bond_coeff @bond:BF2_bf4 386.59 1.394 + bond_coeff @bond:BF3_bf4 386.59 1.394 + bond_coeff @bond:BF4_bf4 386.59 1.394 + angle_coeff @angle:FBF1_bf4 80 109.47 + angle_coeff @angle:FBF2_bf4 80 109.47 + angle_coeff @angle:FBF3_bf4 80 109.47 + angle_coeff @angle:FBF4_bf4 80 109.47 + angle_coeff @angle:FBF5_bf4 80 109.47 + angle_coeff @angle:FBF6_bf4 80 109.47 + pair_coeff @atom:B1_bf4 @atom:B1_bf4 0.095 3.5814 + pair_coeff @atom:F1_bf4 @atom:F1_bf4 0.06 3.1181 + pair_coeff @atom:F2_bf4 @atom:F2_bf4 0.06 3.1181 + pair_coeff @atom:F3_bf4 @atom:F3_bf4 0.06 3.1181 + pair_coeff @atom:F4_bf4 @atom:F4_bf4 0.06 3.1181 + } +} # end of "BF4-" type definition diff --git a/electrolytes/ff/BF4-.pdb b/electrolytes/ff/BF4-.pdb new file mode 100644 index 0000000..f7c8dad --- /dev/null +++ b/electrolytes/ff/BF4-.pdb @@ -0,0 +1,11 @@ +REMARK SELFMADE PDBFILE +ATOM 1 B00 UNK 1 1.290 -0.392 -0.010 +ATOM 2 F01 UNK 1 0.226 -1.449 -0.054 +ATOM 3 F02 UNK 1 2.641 -1.042 -0.048 +ATOM 4 F03 UNK 1 1.140 0.519 -1.191 +ATOM 5 F04 UNK 1 1.152 0.402 1.255 +CONECT 1 2 +CONECT 1 3 +CONECT 1 4 +CONECT 1 5 +END diff --git a/electrolytes/ff/BH4-.lt b/electrolytes/ff/BH4-.lt new file mode 100644 index 0000000..c973e4c --- /dev/null +++ b/electrolytes/ff/BH4-.lt @@ -0,0 +1,48 @@ +BH4- inherits OPLSCM1A { + ### Inheriting from oplsaa.lt + write("Data Atoms") { + $atom:b1_bh4 $mol @atom:B1_bh4 0.144 -1.061 0.122 1.017 # B + $atom:h1_bh4 $mol @atom:H1_bh4 -0.286 -1.107 0.846 1.962 # H + $atom:h2_bh4 $mol @atom:H2_bh4 -0.286 -1.680 -0.869 1.246 # H + $atom:h3_bh4 $mol @atom:H3_bh4 -0.286 -1.531 0.674 0.071 # H + $atom:h4_bh4 $mol @atom:H4_bh4 -0.286 -0.161 -0.161 0.787 # H + } +write_once("Data Masses") { + @atom:B1_bh4 10.806 + @atom:H1_bh4 1.008 + @atom:H2_bh4 1.008 + @atom:H3_bh4 1.008 + @atom:H4_bh4 1.008 + } + write("Data Bonds") { + $bond:bh1 @bond:BH1_bh4 $atom:b1_bh4 $atom:h1_bh4 + $bond:bh2 @bond:BH2_bh4 $atom:b1_bh4 $atom:h2_bh4 + $bond:bh3 @bond:BH3_bh4 $atom:b1_bh4 $atom:h3_bh4 + $bond:bh4 @bond:BH4_bh4 $atom:b1_bh4 $atom:h4_bh4 + } + write("Data Angles") { + $angle:hbh1_bh4 @angle:HBH1_bh4 $atom:h1_bh4 $atom:b1_bh4 $atom:h2_bh4 + $angle:hbh2_bh4 @angle:HBH2_bh4 $atom:h2_bh4 $atom:b1_bh4 $atom:h3_bh4 + $angle:hbh3_bh4 @angle:HBH3_bh4 $atom:h3_bh4 $atom:b1_bh4 $atom:h4_bh4 + $angle:hbh4_bh4 @angle:HBH4_bh4 $atom:h1_bh4 $atom:b1_bh4 $atom:h3_bh4 + $angle:hbh5_bh4 @angle:HBH5_bh4 $atom:h1_bh4 $atom:b1_bh4 $atom:h4_bh4 + $angle:hbh6_bh4 @angle:HBH6_bh4 $atom:h2_bh4 $atom:b1_bh4 $atom:h4_bh4 + } + write_once("In Settings") { + bond_coeff @bond:BH1_bh4 450 1.24 + bond_coeff @bond:BH2_bh4 450 1.24 + bond_coeff @bond:BH3_bh4 450 1.24 + bond_coeff @bond:BH4_bh4 450 1.24 + angle_coeff @angle:HBH1_bh4 124.283 109.5 + angle_coeff @angle:HBH2_bh4 124.283 109.5 + angle_coeff @angle:HBH3_bh4 124.283 109.5 + angle_coeff @angle:HBH4_bh4 124.283 109.5 + angle_coeff @angle:HBH5_bh4 124.283 109.5 + angle_coeff @angle:HBH6_bh4 124.283 109.5 + pair_coeff @atom:B1_bh4 @atom:B1_bh4 0.0956023 3.48 + pair_coeff @atom:H1_bh4 @atom:H1_bh4 0.1362333 3.4 + pair_coeff @atom:H2_bh4 @atom:H2_bh4 0.1362333 3.4 + pair_coeff @atom:H3_bh4 @atom:H3_bh4 0.1362333 3.4 + pair_coeff @atom:H4_bh4 @atom:H4_bh4 0.1362333 3.4 + } +} # end of "BH4-" type definition diff --git a/electrolytes/ff/BH4-.pdb b/electrolytes/ff/BH4-.pdb new file mode 100644 index 0000000..db765f1 --- /dev/null +++ b/electrolytes/ff/BH4-.pdb @@ -0,0 +1,14 @@ +REMARK 1 PDBFIXER FROM: BH4-.pdb +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-08-10 +HETATM 1 B1 UNK 1 -1.061 0.122 1.017 1.00 0.00 B +HETATM 2 H UNK 1 -1.107 0.846 1.962 1.00 0.00 H +HETATM 3 H2 UNK 1 -1.680 -0.869 1.246 1.00 0.00 H +HETATM 4 H3 UNK 1 -1.531 0.674 0.071 1.00 0.00 H +HETATM 5 H4 UNK 1 0.073 -0.161 0.787 1.00 0.00 H +TER 6 UNK 1 +CONECT 1 2 3 4 5 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 +END diff --git a/electrolytes/ff/Ba+2.lt b/electrolytes/ff/Ba+2.lt new file mode 100644 index 0000000..1e61dc5 --- /dev/null +++ b/electrolytes/ff/Ba+2.lt @@ -0,0 +1,13 @@ +Ba+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Ba $mol @atom:Ba 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Ba 137.3 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Ba @atom:Ba 0.23296929 3.249998523775958 + } +} diff --git a/electrolytes/ff/Ba+2.pdb b/electrolytes/ff/Ba+2.pdb new file mode 100644 index 0000000..1d15ff6 --- /dev/null +++ b/electrolytes/ff/Ba+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 BA0 UNK 1 0.000 0.000 0.000 1.00 0.00 BA +END diff --git a/electrolytes/ff/Be+2.lt b/electrolytes/ff/Be+2.lt new file mode 100644 index 0000000..9003f5b --- /dev/null +++ b/electrolytes/ff/Be+2.lt @@ -0,0 +1,13 @@ +Be+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Be $mol @atom:Be 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Be 9.01 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Be @atom:Be 0.00057544 2.07223041839 + } +} diff --git a/electrolytes/ff/Be+2.pdb b/electrolytes/ff/Be+2.pdb new file mode 100644 index 0000000..fe8bbdc --- /dev/null +++ b/electrolytes/ff/Be+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 BE0 UNK 1 0.000 0.000 0.000 1.00 0.00 BE +END diff --git a/electrolytes/ff/Br-.lt b/electrolytes/ff/Br-.lt new file mode 100644 index 0000000..b06c6fd --- /dev/null +++ b/electrolytes/ff/Br-.lt @@ -0,0 +1,13 @@ +Br- { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Br $mol @atom:Br -1 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Br 79.9 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Br @atom:Br 0.75027433 4.420639439412363 + } +} diff --git a/electrolytes/ff/Br-.pdb b/electrolytes/ff/Br-.pdb new file mode 100644 index 0000000..66e2a98 --- /dev/null +++ b/electrolytes/ff/Br-.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 BR0 UNK 1 0.000 0.000 0.000 1.00 0.00 BR +END diff --git a/electrolytes/ff/C11H24N+.lt b/electrolytes/ff/C11H24N+.lt new file mode 100644 index 0000000..6246469 --- /dev/null +++ b/electrolytes/ff/C11H24N+.lt @@ -0,0 +1,618 @@ +C11H24N+ inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_f4f2e @atom:type1_c_unk_f4f2e 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_f4f2e @atom:type2_c_unk_f4f2e 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_f4f2e @atom:type3_c_unk_f4f2e 0.066 3.5000000 + pair_coeff @atom:type4_c_unk_f4f2e @atom:type4_c_unk_f4f2e 0.066 3.5000000 + pair_coeff @atom:type5_n_unk_f4f2e @atom:type5_n_unk_f4f2e 0.170 3.2500000 + pair_coeff @atom:type6_c_unk_f4f2e @atom:type6_c_unk_f4f2e 0.066 3.5000000 + pair_coeff @atom:type7_c_unk_f4f2e @atom:type7_c_unk_f4f2e 0.066 3.5000000 + pair_coeff @atom:type8_c_unk_f4f2e @atom:type8_c_unk_f4f2e 0.066 3.5000000 + pair_coeff @atom:type9_c_unk_f4f2e @atom:type9_c_unk_f4f2e 0.066 3.5000000 + pair_coeff @atom:type10_c_unk_f4f2e @atom:type10_c_unk_f4f2e 0.066 3.5000000 + pair_coeff @atom:type11_c_unk_f4f2e @atom:type11_c_unk_f4f2e 0.066 3.5000000 + pair_coeff @atom:type12_c_unk_f4f2e @atom:type12_c_unk_f4f2e 0.066 3.5000000 + pair_coeff @atom:type13_h_unk_f4f2e @atom:type13_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_f4f2e @atom:type14_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_f4f2e @atom:type15_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_f4f2e @atom:type16_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_f4f2e @atom:type17_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_f4f2e @atom:type18_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type19_h_unk_f4f2e @atom:type19_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type20_h_unk_f4f2e @atom:type20_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type21_h_unk_f4f2e @atom:type21_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type22_h_unk_f4f2e @atom:type22_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type23_h_unk_f4f2e @atom:type23_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type24_h_unk_f4f2e @atom:type24_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type25_h_unk_f4f2e @atom:type25_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type26_h_unk_f4f2e @atom:type26_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type27_h_unk_f4f2e @atom:type27_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type28_h_unk_f4f2e @atom:type28_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type29_h_unk_f4f2e @atom:type29_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type30_h_unk_f4f2e @atom:type30_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type31_h_unk_f4f2e @atom:type31_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type32_h_unk_f4f2e @atom:type32_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type33_h_unk_f4f2e @atom:type33_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type34_h_unk_f4f2e @atom:type34_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type35_h_unk_f4f2e @atom:type35_h_unk_f4f2e 0.030 2.5000000 + pair_coeff @atom:type36_h_unk_f4f2e @atom:type36_h_unk_f4f2e 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_f4f2e 268.0000 1.5290 + bond_coeff @bond:type2_unk_f4f2e 268.0000 1.5290 + bond_coeff @bond:type3_unk_f4f2e 268.0000 1.5290 + bond_coeff @bond:type4_unk_f4f2e 367.0000 1.4710 + bond_coeff @bond:type5_unk_f4f2e 367.0000 1.4710 + bond_coeff @bond:type6_unk_f4f2e 268.0000 1.5290 + bond_coeff @bond:type7_unk_f4f2e 268.0000 1.5290 + bond_coeff @bond:type8_unk_f4f2e 367.0000 1.4710 + bond_coeff @bond:type9_unk_f4f2e 367.0000 1.4710 + bond_coeff @bond:type10_unk_f4f2e 268.0000 1.5290 + bond_coeff @bond:type11_unk_f4f2e 268.0000 1.5290 + bond_coeff @bond:type12_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type13_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type14_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type15_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type16_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type17_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type18_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type19_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type20_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type21_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type22_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type23_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type24_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type25_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type26_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type27_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type28_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type29_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type30_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type31_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type32_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type33_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type34_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type35_unk_f4f2e 340.0000 1.0900 + bond_coeff @bond:type36_unk_f4f2e 268.0000 1.5290 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_f4f2e 58.350 112.700 + angle_coeff @angle:type2_unk_f4f2e 58.350 112.700 + angle_coeff @angle:type3_unk_f4f2e 80.000 111.200 + angle_coeff @angle:type4_unk_f4f2e 50.000 113.000 + angle_coeff @angle:type5_unk_f4f2e 80.000 111.200 + angle_coeff @angle:type6_unk_f4f2e 58.350 112.700 + angle_coeff @angle:type7_unk_f4f2e 50.000 113.000 + angle_coeff @angle:type8_unk_f4f2e 50.000 113.000 + angle_coeff @angle:type9_unk_f4f2e 80.000 111.200 + angle_coeff @angle:type10_unk_f4f2e 58.350 112.700 + angle_coeff @angle:type11_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type12_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type13_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type14_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type15_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type16_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type17_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type18_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type19_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type20_unk_f4f2e 35.000 109.500 + angle_coeff @angle:type21_unk_f4f2e 35.000 109.500 + angle_coeff @angle:type22_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type23_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type24_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type25_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type26_unk_f4f2e 35.000 109.500 + angle_coeff @angle:type27_unk_f4f2e 35.000 109.500 + angle_coeff @angle:type28_unk_f4f2e 35.000 109.500 + angle_coeff @angle:type29_unk_f4f2e 35.000 109.500 + angle_coeff @angle:type30_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type31_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type32_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type33_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type34_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type35_unk_f4f2e 50.000 113.000 + angle_coeff @angle:type36_unk_f4f2e 33.000 107.800 + angle_coeff @angle:type37_unk_f4f2e 33.000 107.800 + angle_coeff @angle:type38_unk_f4f2e 33.000 107.800 + angle_coeff @angle:type39_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type40_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type41_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type42_unk_f4f2e 33.000 107.800 + angle_coeff @angle:type43_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type44_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type45_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type46_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type47_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type48_unk_f4f2e 33.000 107.800 + angle_coeff @angle:type49_unk_f4f2e 33.000 107.800 + angle_coeff @angle:type50_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type51_unk_f4f2e 58.350 112.700 + angle_coeff @angle:type52_unk_f4f2e 33.000 107.800 + angle_coeff @angle:type53_unk_f4f2e 50.000 113.000 + angle_coeff @angle:type54_unk_f4f2e 33.000 107.800 + angle_coeff @angle:type55_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type56_unk_f4f2e 33.000 107.800 + angle_coeff @angle:type57_unk_f4f2e 33.000 107.800 + angle_coeff @angle:type58_unk_f4f2e 33.000 107.800 + angle_coeff @angle:type59_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type60_unk_f4f2e 35.000 109.500 + angle_coeff @angle:type61_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type62_unk_f4f2e 33.000 107.800 + angle_coeff @angle:type63_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type64_unk_f4f2e 35.000 109.500 + angle_coeff @angle:type65_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type66_unk_f4f2e 33.000 107.800 + angle_coeff @angle:type67_unk_f4f2e 80.000 111.200 + angle_coeff @angle:type68_unk_f4f2e 50.000 113.000 + angle_coeff @angle:type69_unk_f4f2e 33.000 107.800 + angle_coeff @angle:type70_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type71_unk_f4f2e 37.500 110.700 + angle_coeff @angle:type72_unk_f4f2e 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_f4f2e opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type2_unk_f4f2e opls 2.732 -0.229 0.485 0.000 + dihedral_coeff @dihedral:type3_unk_f4f2e opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type4_unk_f4f2e opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type5_unk_f4f2e opls 2.732 -0.229 0.485 0.000 + dihedral_coeff @dihedral:type6_unk_f4f2e opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type7_unk_f4f2e opls 2.732 -0.229 0.485 0.000 + dihedral_coeff @dihedral:type8_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type9_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_f4f2e opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type12_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type13_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type14_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type15_unk_f4f2e opls 2.732 -0.229 0.485 0.000 + dihedral_coeff @dihedral:type16_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type17_unk_f4f2e opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type18_unk_f4f2e opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type19_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type20_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type21_unk_f4f2e opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type22_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type23_unk_f4f2e opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type24_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type25_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type26_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type27_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type28_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type29_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type30_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type31_unk_f4f2e opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type32_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type33_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type34_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type35_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type36_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type37_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type38_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type39_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type40_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type41_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type42_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type43_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type44_unk_f4f2e opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type45_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type46_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type47_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type48_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type49_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type50_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type51_unk_f4f2e opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type52_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type53_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type54_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type55_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type56_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type57_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type58_unk_f4f2e opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type59_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type60_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type61_unk_f4f2e opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type62_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type63_unk_f4f2e opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type64_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type65_unk_f4f2e opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type66_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type67_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type68_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type69_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type70_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type71_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type72_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type73_unk_f4f2e opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type74_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type75_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type76_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type77_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type78_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type79_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type80_unk_f4f2e opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type81_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type82_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type83_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type84_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type85_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type86_unk_f4f2e opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type87_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type88_unk_f4f2e opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type89_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type90_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type91_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type92_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type93_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type94_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type95_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type96_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type97_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type98_unk_f4f2e opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type99_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type100_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type101_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type102_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type103_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type104_unk_f4f2e opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type105_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type106_unk_f4f2e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type107_unk_f4f2e opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type108_unk_f4f2e opls 0.000 0.000 0.302 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type2_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type3_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type4_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type5_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type6_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type7_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type8_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type9_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type10_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type11_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type12_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type13_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type14_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type15_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type16_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type17_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type18_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type19_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type20_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type21_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type22_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type23_unk_f4f2e 0.000 -1 2 + improper_coeff @improper:type24_unk_f4f2e 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_f4f2e 12.011 + @atom:type2_c_unk_f4f2e 12.011 + @atom:type3_c_unk_f4f2e 12.011 + @atom:type4_c_unk_f4f2e 12.011 + @atom:type5_n_unk_f4f2e 14.007 + @atom:type6_c_unk_f4f2e 12.011 + @atom:type7_c_unk_f4f2e 12.011 + @atom:type8_c_unk_f4f2e 12.011 + @atom:type9_c_unk_f4f2e 12.011 + @atom:type10_c_unk_f4f2e 12.011 + @atom:type11_c_unk_f4f2e 12.011 + @atom:type12_c_unk_f4f2e 12.011 + @atom:type13_h_unk_f4f2e 1.008 + @atom:type14_h_unk_f4f2e 1.008 + @atom:type15_h_unk_f4f2e 1.008 + @atom:type16_h_unk_f4f2e 1.008 + @atom:type17_h_unk_f4f2e 1.008 + @atom:type18_h_unk_f4f2e 1.008 + @atom:type19_h_unk_f4f2e 1.008 + @atom:type20_h_unk_f4f2e 1.008 + @atom:type21_h_unk_f4f2e 1.008 + @atom:type22_h_unk_f4f2e 1.008 + @atom:type23_h_unk_f4f2e 1.008 + @atom:type24_h_unk_f4f2e 1.008 + @atom:type25_h_unk_f4f2e 1.008 + @atom:type26_h_unk_f4f2e 1.008 + @atom:type27_h_unk_f4f2e 1.008 + @atom:type28_h_unk_f4f2e 1.008 + @atom:type29_h_unk_f4f2e 1.008 + @atom:type30_h_unk_f4f2e 1.008 + @atom:type31_h_unk_f4f2e 1.008 + @atom:type32_h_unk_f4f2e 1.008 + @atom:type33_h_unk_f4f2e 1.008 + @atom:type34_h_unk_f4f2e 1.008 + @atom:type35_h_unk_f4f2e 1.008 + @atom:type36_h_unk_f4f2e 1.008 + } + write("Data Atoms") { +$atom:id1 $mol:m1 @atom:type1_c_unk_f4f2e -0.212894444444444 1.000 1.00000 0.00000 +$atom:id2 $mol:m1 @atom:type2_c_unk_f4f2e -0.155194444444444 -0.518 1.00000 0.00000 +$atom:id3 $mol:m1 @atom:type3_c_unk_f4f2e -0.180394444444444 -1.078 1.00000 1.42739 +$atom:id4 $mol:m1 @atom:type4_c_unk_f4f2e -0.081894444444444 -2.603 0.93421 1.39853 +$atom:id5 $mol:m1 @atom:type5_n_unk_f4f2e -0.071194444444444 -3.289 0.80126 2.78038 +$atom:id6 $mol:m1 @atom:type6_c_unk_f4f2e -0.086594444444444 -2.948 1.98580 3.70701 +$atom:id7 $mol:m1 @atom:type7_c_unk_f4f2e -0.181794444444444 -1.749 1.53860 4.51219 +$atom:id8 $mol:m1 @atom:type8_c_unk_f4f2e -0.182694444444444 -1.919 0.04469 4.67478 +$atom:id9 $mol:m1 @atom:type9_c_unk_f4f2e -0.087094444444444 -2.830 -0.43991 3.55846 +$atom:id10 $mol:m1 @atom:type10_c_unk_f4f2e -0.082994444444444 -4.830 0.80117 2.56864 +$atom:id11 $mol:m1 @atom:type11_c_unk_f4f2e -0.181294444444444 -5.335 -0.37167 1.72288 +$atom:id12 $mol:m1 @atom:type12_c_unk_f4f2e -0.214194444444444 -6.848 -0.30473 1.55713 +$atom:id13 $mol:m1 @atom:type13_h_unk_f4f2e 0.087905555555556 1.379 1.00130 -1.02613 +$atom:id14 $mol:m1 @atom:type14_h_unk_f4f2e 0.087905555555556 1.392 0.10982 0.50330 +$atom:id15 $mol:m1 @atom:type15_h_unk_f4f2e 0.087905555555556 1.395 1.88622 0.50807 +$atom:id16 $mol:m1 @atom:type16_h_unk_f4f2e 0.090805555555556 -0.875 0.11735 -0.54485 +$atom:id17 $mol:m1 @atom:type17_h_unk_f4f2e 0.090805555555556 -0.879 1.88381 -0.53843 +$atom:id18 $mol:m1 @atom:type18_h_unk_f4f2e 0.101105555555556 -0.743 1.91687 1.91724 +$atom:id19 $mol:m1 @atom:type19_h_unk_f4f2e 0.101105555555556 -0.661 0.14503 1.96913 +$atom:id20 $mol:m1 @atom:type20_h_unk_f4f2e 0.129905555555556 -2.898 0.05951 0.81442 +$atom:id21 $mol:m1 @atom:type21_h_unk_f4f2e 0.129905555555556 -3.017 1.83413 0.92861 +$atom:id22 $mol:m1 @atom:type22_h_unk_f4f2e 0.136505555555556 -3.802 2.14365 4.37670 +$atom:id23 $mol:m1 @atom:type23_h_unk_f4f2e 0.136505555555556 -2.783 2.88516 3.10688 +$atom:id24 $mol:m1 @atom:type24_h_unk_f4f2e 0.128905555555556 -1.701 2.05085 5.47886 +$atom:id25 $mol:m1 @atom:type25_h_unk_f4f2e 0.128905555555556 -0.810 1.76438 4.00096 +$atom:id26 $mol:m1 @atom:type26_h_unk_f4f2e 0.126705555555556 -2.373 -0.17992 5.64706 +$atom:id27 $mol:m1 @atom:type27_h_unk_f4f2e 0.126705555555556 -0.952 -0.46869 4.64885 +$atom:id28 $mol:m1 @atom:type28_h_unk_f4f2e 0.136205555555556 -3.712 -0.92366 3.99254 +$atom:id29 $mol:m1 @atom:type29_h_unk_f4f2e 0.136205555555556 -2.345 -1.13541 2.86857 +$atom:id30 $mol:m1 @atom:type30_h_unk_f4f2e 0.130905555555556 -5.080 1.76026 2.09954 +$atom:id31 $mol:m1 @atom:type31_h_unk_f4f2e 0.130905555555556 -5.288 0.76753 3.56493 +$atom:id32 $mol:m1 @atom:type32_h_unk_f4f2e 0.100705555555556 -5.071 -1.32804 2.18606 +$atom:id33 $mol:m1 @atom:type33_h_unk_f4f2e 0.100705555555556 -4.900 -0.36086 0.72021 +$atom:id34 $mol:m1 @atom:type34_h_unk_f4f2e 0.097005555555556 -7.353 -0.34025 2.52690 +$atom:id35 $mol:m1 @atom:type35_h_unk_f4f2e 0.097005555555556 -7.198 -1.15105 0.95762 +$atom:id36 $mol:m1 @atom:type36_h_unk_f4f2e 0.097005555555556 -7.141 0.61884 1.04692 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_f4f2e $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_f4f2e $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_f4f2e $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_f4f2e $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_f4f2e $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_f4f2e $atom:id7 $atom:id6 + $bond:id7 @bond:type7_unk_f4f2e $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_f4f2e $atom:id9 $atom:id5 + $bond:id9 @bond:type9_unk_f4f2e $atom:id10 $atom:id5 + $bond:id10 @bond:type10_unk_f4f2e $atom:id11 $atom:id10 + $bond:id11 @bond:type11_unk_f4f2e $atom:id12 $atom:id11 + $bond:id12 @bond:type12_unk_f4f2e $atom:id13 $atom:id1 + $bond:id13 @bond:type13_unk_f4f2e $atom:id14 $atom:id1 + $bond:id14 @bond:type14_unk_f4f2e $atom:id15 $atom:id1 + $bond:id15 @bond:type15_unk_f4f2e $atom:id16 $atom:id2 + $bond:id16 @bond:type16_unk_f4f2e $atom:id17 $atom:id2 + $bond:id17 @bond:type17_unk_f4f2e $atom:id18 $atom:id3 + $bond:id18 @bond:type18_unk_f4f2e $atom:id19 $atom:id3 + $bond:id19 @bond:type19_unk_f4f2e $atom:id20 $atom:id4 + $bond:id20 @bond:type20_unk_f4f2e $atom:id21 $atom:id4 + $bond:id21 @bond:type21_unk_f4f2e $atom:id22 $atom:id6 + $bond:id22 @bond:type22_unk_f4f2e $atom:id23 $atom:id6 + $bond:id23 @bond:type23_unk_f4f2e $atom:id24 $atom:id7 + $bond:id24 @bond:type24_unk_f4f2e $atom:id25 $atom:id7 + $bond:id25 @bond:type25_unk_f4f2e $atom:id26 $atom:id8 + $bond:id26 @bond:type26_unk_f4f2e $atom:id27 $atom:id8 + $bond:id27 @bond:type27_unk_f4f2e $atom:id28 $atom:id9 + $bond:id28 @bond:type28_unk_f4f2e $atom:id29 $atom:id9 + $bond:id29 @bond:type29_unk_f4f2e $atom:id30 $atom:id10 + $bond:id30 @bond:type30_unk_f4f2e $atom:id31 $atom:id10 + $bond:id31 @bond:type31_unk_f4f2e $atom:id32 $atom:id11 + $bond:id32 @bond:type32_unk_f4f2e $atom:id33 $atom:id11 + $bond:id33 @bond:type33_unk_f4f2e $atom:id34 $atom:id12 + $bond:id34 @bond:type34_unk_f4f2e $atom:id35 $atom:id12 + $bond:id35 @bond:type35_unk_f4f2e $atom:id36 $atom:id12 + $bond:id36 @bond:type36_unk_f4f2e $atom:id9 $atom:id8 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_f4f2e $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_f4f2e $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_f4f2e $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_f4f2e $atom:id4 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_f4f2e $atom:id5 $atom:id6 $atom:id7 + $angle:id6 @angle:type6_unk_f4f2e $atom:id6 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_f4f2e $atom:id4 $atom:id5 $atom:id9 + $angle:id8 @angle:type8_unk_f4f2e $atom:id4 $atom:id5 $atom:id10 + $angle:id9 @angle:type9_unk_f4f2e $atom:id5 $atom:id10 $atom:id11 + $angle:id10 @angle:type10_unk_f4f2e $atom:id10 $atom:id11 $atom:id12 + $angle:id11 @angle:type11_unk_f4f2e $atom:id2 $atom:id1 $atom:id13 + $angle:id12 @angle:type12_unk_f4f2e $atom:id2 $atom:id1 $atom:id14 + $angle:id13 @angle:type13_unk_f4f2e $atom:id2 $atom:id1 $atom:id15 + $angle:id14 @angle:type14_unk_f4f2e $atom:id1 $atom:id2 $atom:id16 + $angle:id15 @angle:type15_unk_f4f2e $atom:id1 $atom:id2 $atom:id17 + $angle:id16 @angle:type16_unk_f4f2e $atom:id2 $atom:id3 $atom:id18 + $angle:id17 @angle:type17_unk_f4f2e $atom:id2 $atom:id3 $atom:id19 + $angle:id18 @angle:type18_unk_f4f2e $atom:id3 $atom:id4 $atom:id20 + $angle:id19 @angle:type19_unk_f4f2e $atom:id3 $atom:id4 $atom:id21 + $angle:id20 @angle:type20_unk_f4f2e $atom:id5 $atom:id6 $atom:id22 + $angle:id21 @angle:type21_unk_f4f2e $atom:id5 $atom:id6 $atom:id23 + $angle:id22 @angle:type22_unk_f4f2e $atom:id6 $atom:id7 $atom:id24 + $angle:id23 @angle:type23_unk_f4f2e $atom:id6 $atom:id7 $atom:id25 + $angle:id24 @angle:type24_unk_f4f2e $atom:id7 $atom:id8 $atom:id26 + $angle:id25 @angle:type25_unk_f4f2e $atom:id7 $atom:id8 $atom:id27 + $angle:id26 @angle:type26_unk_f4f2e $atom:id5 $atom:id9 $atom:id28 + $angle:id27 @angle:type27_unk_f4f2e $atom:id5 $atom:id9 $atom:id29 + $angle:id28 @angle:type28_unk_f4f2e $atom:id5 $atom:id10 $atom:id30 + $angle:id29 @angle:type29_unk_f4f2e $atom:id5 $atom:id10 $atom:id31 + $angle:id30 @angle:type30_unk_f4f2e $atom:id10 $atom:id11 $atom:id32 + $angle:id31 @angle:type31_unk_f4f2e $atom:id10 $atom:id11 $atom:id33 + $angle:id32 @angle:type32_unk_f4f2e $atom:id11 $atom:id12 $atom:id34 + $angle:id33 @angle:type33_unk_f4f2e $atom:id11 $atom:id12 $atom:id35 + $angle:id34 @angle:type34_unk_f4f2e $atom:id11 $atom:id12 $atom:id36 + $angle:id35 @angle:type35_unk_f4f2e $atom:id6 $atom:id5 $atom:id9 + $angle:id36 @angle:type36_unk_f4f2e $atom:id13 $atom:id1 $atom:id14 + $angle:id37 @angle:type37_unk_f4f2e $atom:id34 $atom:id12 $atom:id36 + $angle:id38 @angle:type38_unk_f4f2e $atom:id26 $atom:id8 $atom:id27 + $angle:id39 @angle:type39_unk_f4f2e $atom:id7 $atom:id6 $atom:id22 + $angle:id40 @angle:type40_unk_f4f2e $atom:id8 $atom:id9 $atom:id28 + $angle:id41 @angle:type41_unk_f4f2e $atom:id3 $atom:id2 $atom:id17 + $angle:id42 @angle:type42_unk_f4f2e $atom:id24 $atom:id7 $atom:id25 + $angle:id43 @angle:type43_unk_f4f2e $atom:id12 $atom:id11 $atom:id33 + $angle:id44 @angle:type44_unk_f4f2e $atom:id4 $atom:id3 $atom:id19 + $angle:id45 @angle:type45_unk_f4f2e $atom:id12 $atom:id11 $atom:id32 + $angle:id46 @angle:type46_unk_f4f2e $atom:id7 $atom:id6 $atom:id23 + $angle:id47 @angle:type47_unk_f4f2e $atom:id3 $atom:id2 $atom:id16 + $angle:id48 @angle:type48_unk_f4f2e $atom:id32 $atom:id11 $atom:id33 + $angle:id49 @angle:type49_unk_f4f2e $atom:id18 $atom:id3 $atom:id19 + $angle:id50 @angle:type50_unk_f4f2e $atom:id4 $atom:id3 $atom:id18 + $angle:id51 @angle:type51_unk_f4f2e $atom:id7 $atom:id8 $atom:id9 + $angle:id52 @angle:type52_unk_f4f2e $atom:id16 $atom:id2 $atom:id17 + $angle:id53 @angle:type53_unk_f4f2e $atom:id9 $atom:id5 $atom:id10 + $angle:id54 @angle:type54_unk_f4f2e $atom:id30 $atom:id10 $atom:id31 + $angle:id55 @angle:type55_unk_f4f2e $atom:id8 $atom:id7 $atom:id25 + $angle:id56 @angle:type56_unk_f4f2e $atom:id14 $atom:id1 $atom:id15 + $angle:id57 @angle:type57_unk_f4f2e $atom:id34 $atom:id12 $atom:id35 + $angle:id58 @angle:type58_unk_f4f2e $atom:id35 $atom:id12 $atom:id36 + $angle:id59 @angle:type59_unk_f4f2e $atom:id11 $atom:id10 $atom:id31 + $angle:id60 @angle:type60_unk_f4f2e $atom:id5 $atom:id4 $atom:id20 + $angle:id61 @angle:type61_unk_f4f2e $atom:id8 $atom:id9 $atom:id29 + $angle:id62 @angle:type62_unk_f4f2e $atom:id22 $atom:id6 $atom:id23 + $angle:id63 @angle:type63_unk_f4f2e $atom:id9 $atom:id8 $atom:id26 + $angle:id64 @angle:type64_unk_f4f2e $atom:id5 $atom:id4 $atom:id21 + $angle:id65 @angle:type65_unk_f4f2e $atom:id8 $atom:id7 $atom:id24 + $angle:id66 @angle:type66_unk_f4f2e $atom:id13 $atom:id1 $atom:id15 + $angle:id67 @angle:type67_unk_f4f2e $atom:id5 $atom:id9 $atom:id8 + $angle:id68 @angle:type68_unk_f4f2e $atom:id6 $atom:id5 $atom:id10 + $angle:id69 @angle:type69_unk_f4f2e $atom:id20 $atom:id4 $atom:id21 + $angle:id70 @angle:type70_unk_f4f2e $atom:id9 $atom:id8 $atom:id27 + $angle:id71 @angle:type71_unk_f4f2e $atom:id11 $atom:id10 $atom:id30 + $angle:id72 @angle:type72_unk_f4f2e $atom:id28 $atom:id9 $atom:id29 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_f4f2e $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_f4f2e $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_f4f2e $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_f4f2e $atom:id7 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id5 @dihedral:type5_unk_f4f2e $atom:id8 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id6 @dihedral:type6_unk_f4f2e $atom:id11 $atom:id10 $atom:id5 $atom:id4 + $dihedral:id7 @dihedral:type7_unk_f4f2e $atom:id12 $atom:id11 $atom:id10 $atom:id5 + $dihedral:id8 @dihedral:type8_unk_f4f2e $atom:id13 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id9 @dihedral:type9_unk_f4f2e $atom:id34 $atom:id12 $atom:id11 $atom:id10 + $dihedral:id10 @dihedral:type10_unk_f4f2e $atom:id23 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id11 @dihedral:type11_unk_f4f2e $atom:id8 $atom:id9 $atom:id5 $atom:id6 + $dihedral:id12 @dihedral:type12_unk_f4f2e $atom:id29 $atom:id9 $atom:id5 $atom:id4 + $dihedral:id13 @dihedral:type13_unk_f4f2e $atom:id23 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id14 @dihedral:type14_unk_f4f2e $atom:id32 $atom:id11 $atom:id10 $atom:id30 + $dihedral:id15 @dihedral:type15_unk_f4f2e $atom:id7 $atom:id8 $atom:id9 $atom:id5 + $dihedral:id16 @dihedral:type16_unk_f4f2e $atom:id22 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id17 @dihedral:type17_unk_f4f2e $atom:id9 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id18 @dihedral:type18_unk_f4f2e $atom:id10 $atom:id5 $atom:id9 $atom:id8 + $dihedral:id19 @dihedral:type19_unk_f4f2e $atom:id22 $atom:id6 $atom:id5 $atom:id10 + $dihedral:id20 @dihedral:type20_unk_f4f2e $atom:id23 $atom:id6 $atom:id5 $atom:id9 + $dihedral:id21 @dihedral:type21_unk_f4f2e $atom:id33 $atom:id11 $atom:id10 $atom:id5 + $dihedral:id22 @dihedral:type22_unk_f4f2e $atom:id31 $atom:id10 $atom:id11 $atom:id12 + $dihedral:id23 @dihedral:type23_unk_f4f2e $atom:id9 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id24 @dihedral:type24_unk_f4f2e $atom:id35 $atom:id12 $atom:id11 $atom:id10 + $dihedral:id25 @dihedral:type25_unk_f4f2e $atom:id24 $atom:id7 $atom:id6 $atom:id23 + $dihedral:id26 @dihedral:type26_unk_f4f2e $atom:id25 $atom:id7 $atom:id6 $atom:id22 + $dihedral:id27 @dihedral:type27_unk_f4f2e $atom:id18 $atom:id3 $atom:id2 $atom:id17 + $dihedral:id28 @dihedral:type28_unk_f4f2e $atom:id19 $atom:id3 $atom:id2 $atom:id16 + $dihedral:id29 @dihedral:type29_unk_f4f2e $atom:id25 $atom:id7 $atom:id6 $atom:id23 + $dihedral:id30 @dihedral:type30_unk_f4f2e $atom:id29 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id31 @dihedral:type31_unk_f4f2e $atom:id24 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id32 @dihedral:type32_unk_f4f2e $atom:id26 $atom:id8 $atom:id7 $atom:id25 + $dihedral:id33 @dihedral:type33_unk_f4f2e $atom:id35 $atom:id12 $atom:id11 $atom:id33 + $dihedral:id34 @dihedral:type34_unk_f4f2e $atom:id17 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id35 @dihedral:type35_unk_f4f2e $atom:id16 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id36 @dihedral:type36_unk_f4f2e $atom:id19 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id37 @dihedral:type37_unk_f4f2e $atom:id30 $atom:id10 $atom:id5 $atom:id9 + $dihedral:id38 @dihedral:type38_unk_f4f2e $atom:id36 $atom:id12 $atom:id11 $atom:id32 + $dihedral:id39 @dihedral:type39_unk_f4f2e $atom:id28 $atom:id9 $atom:id8 $atom:id27 + $dihedral:id40 @dihedral:type40_unk_f4f2e $atom:id21 $atom:id4 $atom:id5 $atom:id10 + $dihedral:id41 @dihedral:type41_unk_f4f2e $atom:id35 $atom:id12 $atom:id11 $atom:id32 + $dihedral:id42 @dihedral:type42_unk_f4f2e $atom:id34 $atom:id12 $atom:id11 $atom:id33 + $dihedral:id43 @dihedral:type43_unk_f4f2e $atom:id20 $atom:id4 $atom:id5 $atom:id9 + $dihedral:id44 @dihedral:type44_unk_f4f2e $atom:id10 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id45 @dihedral:type45_unk_f4f2e $atom:id21 $atom:id4 $atom:id3 $atom:id19 + $dihedral:id46 @dihedral:type46_unk_f4f2e $atom:id17 $atom:id2 $atom:id1 $atom:id15 + $dihedral:id47 @dihedral:type47_unk_f4f2e $atom:id15 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id48 @dihedral:type48_unk_f4f2e $atom:id24 $atom:id7 $atom:id8 $atom:id9 + $dihedral:id49 @dihedral:type49_unk_f4f2e $atom:id27 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id50 @dihedral:type50_unk_f4f2e $atom:id22 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id51 @dihedral:type51_unk_f4f2e $atom:id26 $atom:id8 $atom:id9 $atom:id5 + $dihedral:id52 @dihedral:type52_unk_f4f2e $atom:id31 $atom:id10 $atom:id5 $atom:id9 + $dihedral:id53 @dihedral:type53_unk_f4f2e $atom:id28 $atom:id9 $atom:id5 $atom:id6 + $dihedral:id54 @dihedral:type54_unk_f4f2e $atom:id34 $atom:id12 $atom:id11 $atom:id32 + $dihedral:id55 @dihedral:type55_unk_f4f2e $atom:id17 $atom:id2 $atom:id1 $atom:id13 + $dihedral:id56 @dihedral:type56_unk_f4f2e $atom:id16 $atom:id2 $atom:id1 $atom:id14 + $dihedral:id57 @dihedral:type57_unk_f4f2e $atom:id36 $atom:id12 $atom:id11 $atom:id33 + $dihedral:id58 @dihedral:type58_unk_f4f2e $atom:id10 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id59 @dihedral:type59_unk_f4f2e $atom:id18 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id60 @dihedral:type60_unk_f4f2e $atom:id31 $atom:id10 $atom:id5 $atom:id6 + $dihedral:id61 @dihedral:type61_unk_f4f2e $atom:id25 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id62 @dihedral:type62_unk_f4f2e $atom:id20 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id63 @dihedral:type63_unk_f4f2e $atom:id27 $atom:id8 $atom:id9 $atom:id5 + $dihedral:id64 @dihedral:type64_unk_f4f2e $atom:id21 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id65 @dihedral:type65_unk_f4f2e $atom:id18 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id66 @dihedral:type66_unk_f4f2e $atom:id24 $atom:id7 $atom:id6 $atom:id22 + $dihedral:id67 @dihedral:type67_unk_f4f2e $atom:id29 $atom:id9 $atom:id5 $atom:id6 + $dihedral:id68 @dihedral:type68_unk_f4f2e $atom:id26 $atom:id8 $atom:id7 $atom:id24 + $dihedral:id69 @dihedral:type69_unk_f4f2e $atom:id30 $atom:id10 $atom:id5 $atom:id4 + $dihedral:id70 @dihedral:type70_unk_f4f2e $atom:id28 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id71 @dihedral:type71_unk_f4f2e $atom:id20 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id72 @dihedral:type72_unk_f4f2e $atom:id33 $atom:id11 $atom:id10 $atom:id31 + $dihedral:id73 @dihedral:type73_unk_f4f2e $atom:id32 $atom:id11 $atom:id10 $atom:id5 + $dihedral:id74 @dihedral:type74_unk_f4f2e $atom:id20 $atom:id4 $atom:id3 $atom:id18 + $dihedral:id75 @dihedral:type75_unk_f4f2e $atom:id29 $atom:id9 $atom:id5 $atom:id10 + $dihedral:id76 @dihedral:type76_unk_f4f2e $atom:id28 $atom:id9 $atom:id8 $atom:id26 + $dihedral:id77 @dihedral:type77_unk_f4f2e $atom:id29 $atom:id9 $atom:id8 $atom:id27 + $dihedral:id78 @dihedral:type78_unk_f4f2e $atom:id28 $atom:id9 $atom:id5 $atom:id10 + $dihedral:id79 @dihedral:type79_unk_f4f2e $atom:id30 $atom:id10 $atom:id11 $atom:id12 + $dihedral:id80 @dihedral:type80_unk_f4f2e $atom:id9 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id81 @dihedral:type81_unk_f4f2e $atom:id28 $atom:id9 $atom:id5 $atom:id4 + $dihedral:id82 @dihedral:type82_unk_f4f2e $atom:id21 $atom:id4 $atom:id5 $atom:id9 + $dihedral:id83 @dihedral:type83_unk_f4f2e $atom:id20 $atom:id4 $atom:id5 $atom:id10 + $dihedral:id84 @dihedral:type84_unk_f4f2e $atom:id18 $atom:id3 $atom:id2 $atom:id16 + $dihedral:id85 @dihedral:type85_unk_f4f2e $atom:id25 $atom:id7 $atom:id8 $atom:id9 + $dihedral:id86 @dihedral:type86_unk_f4f2e $atom:id8 $atom:id9 $atom:id5 $atom:id4 + $dihedral:id87 @dihedral:type87_unk_f4f2e $atom:id26 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id88 @dihedral:type88_unk_f4f2e $atom:id11 $atom:id10 $atom:id5 $atom:id9 + $dihedral:id89 @dihedral:type89_unk_f4f2e $atom:id29 $atom:id9 $atom:id8 $atom:id26 + $dihedral:id90 @dihedral:type90_unk_f4f2e $atom:id31 $atom:id10 $atom:id5 $atom:id4 + $dihedral:id91 @dihedral:type91_unk_f4f2e $atom:id16 $atom:id2 $atom:id1 $atom:id13 + $dihedral:id92 @dihedral:type92_unk_f4f2e $atom:id19 $atom:id3 $atom:id2 $atom:id17 + $dihedral:id93 @dihedral:type93_unk_f4f2e $atom:id20 $atom:id4 $atom:id3 $atom:id19 + $dihedral:id94 @dihedral:type94_unk_f4f2e $atom:id21 $atom:id4 $atom:id3 $atom:id18 + $dihedral:id95 @dihedral:type95_unk_f4f2e $atom:id22 $atom:id6 $atom:id5 $atom:id9 + $dihedral:id96 @dihedral:type96_unk_f4f2e $atom:id27 $atom:id8 $atom:id7 $atom:id25 + $dihedral:id97 @dihedral:type97_unk_f4f2e $atom:id21 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id98 @dihedral:type98_unk_f4f2e $atom:id19 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id99 @dihedral:type99_unk_f4f2e $atom:id27 $atom:id8 $atom:id7 $atom:id24 + $dihedral:id100 @dihedral:type100_unk_f4f2e $atom:id14 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id101 @dihedral:type101_unk_f4f2e $atom:id36 $atom:id12 $atom:id11 $atom:id10 + $dihedral:id102 @dihedral:type102_unk_f4f2e $atom:id16 $atom:id2 $atom:id1 $atom:id15 + $dihedral:id103 @dihedral:type103_unk_f4f2e $atom:id17 $atom:id2 $atom:id1 $atom:id14 + $dihedral:id104 @dihedral:type104_unk_f4f2e $atom:id23 $atom:id6 $atom:id5 $atom:id10 + $dihedral:id105 @dihedral:type105_unk_f4f2e $atom:id33 $atom:id11 $atom:id10 $atom:id30 + $dihedral:id106 @dihedral:type106_unk_f4f2e $atom:id32 $atom:id11 $atom:id10 $atom:id31 + $dihedral:id107 @dihedral:type107_unk_f4f2e $atom:id11 $atom:id10 $atom:id5 $atom:id6 + $dihedral:id108 @dihedral:type108_unk_f4f2e $atom:id30 $atom:id10 $atom:id5 $atom:id6 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_f4f2e $atom:id5 $atom:id9 $atom:id4 $atom:id6 + $improper:id2 @improper:type2_unk_f4f2e $atom:id5 $atom:id10 $atom:id4 $atom:id6 + $improper:id3 @improper:type3_unk_f4f2e $atom:id1 $atom:id2 $atom:id13 $atom:id14 + $improper:id4 @improper:type4_unk_f4f2e $atom:id1 $atom:id2 $atom:id13 $atom:id15 + $improper:id5 @improper:type5_unk_f4f2e $atom:id2 $atom:id1 $atom:id3 $atom:id16 + $improper:id6 @improper:type6_unk_f4f2e $atom:id2 $atom:id17 $atom:id3 $atom:id1 + $improper:id7 @improper:type7_unk_f4f2e $atom:id3 $atom:id18 $atom:id4 $atom:id2 + $improper:id8 @improper:type8_unk_f4f2e $atom:id3 $atom:id2 $atom:id19 $atom:id4 + $improper:id9 @improper:type9_unk_f4f2e $atom:id4 $atom:id3 $atom:id20 $atom:id5 + $improper:id10 @improper:type10_unk_f4f2e $atom:id4 $atom:id5 $atom:id3 $atom:id21 + $improper:id11 @improper:type11_unk_f4f2e $atom:id6 $atom:id5 $atom:id22 $atom:id7 + $improper:id12 @improper:type12_unk_f4f2e $atom:id6 $atom:id7 $atom:id5 $atom:id23 + $improper:id13 @improper:type13_unk_f4f2e $atom:id7 $atom:id8 $atom:id6 $atom:id24 + $improper:id14 @improper:type14_unk_f4f2e $atom:id7 $atom:id25 $atom:id6 $atom:id8 + $improper:id15 @improper:type15_unk_f4f2e $atom:id8 $atom:id9 $atom:id26 $atom:id7 + $improper:id16 @improper:type16_unk_f4f2e $atom:id8 $atom:id9 $atom:id27 $atom:id7 + $improper:id17 @improper:type17_unk_f4f2e $atom:id9 $atom:id28 $atom:id5 $atom:id8 + $improper:id18 @improper:type18_unk_f4f2e $atom:id9 $atom:id5 $atom:id29 $atom:id8 + $improper:id19 @improper:type19_unk_f4f2e $atom:id10 $atom:id11 $atom:id5 $atom:id30 + $improper:id20 @improper:type20_unk_f4f2e $atom:id10 $atom:id11 $atom:id5 $atom:id31 + $improper:id21 @improper:type21_unk_f4f2e $atom:id11 $atom:id10 $atom:id12 $atom:id32 + $improper:id22 @improper:type22_unk_f4f2e $atom:id11 $atom:id33 $atom:id10 $atom:id12 + $improper:id23 @improper:type23_unk_f4f2e $atom:id12 $atom:id34 $atom:id35 $atom:id11 + $improper:id24 @improper:type24_unk_f4f2e $atom:id12 $atom:id34 $atom:id11 $atom:id36 + } +} # end of "C11H24N+ inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C11H24N+.pdb b/electrolytes/ff/C11H24N+.pdb new file mode 100644 index 0000000..d484508 --- /dev/null +++ b/electrolytes/ff/C11H24N+.pdb @@ -0,0 +1,75 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.518 1.000 0.000 +ATOM 3 C02 UNK 1 -1.078 1.000 1.427 +ATOM 4 C03 UNK 1 -2.603 0.934 1.399 +ATOM 5 N04 UNK 1 -3.289 0.801 2.780 +ATOM 6 C05 UNK 1 -2.948 1.986 3.707 +ATOM 7 C06 UNK 1 -1.749 1.539 4.512 +ATOM 8 C07 UNK 1 -1.919 0.045 4.675 +ATOM 9 C08 UNK 1 -2.830 -0.440 3.558 +ATOM 10 C09 UNK 1 -4.830 0.801 2.569 +ATOM 11 C0A UNK 1 -5.335 -0.372 1.723 +ATOM 12 C0B UNK 1 -6.848 -0.305 1.557 +ATOM 13 H0C UNK 1 1.379 1.001 -1.026 +ATOM 14 H0D UNK 1 1.392 0.110 0.503 +ATOM 15 H0E UNK 1 1.395 1.886 0.508 +ATOM 16 H0F UNK 1 -0.875 0.117 -0.545 +ATOM 17 H0G UNK 1 -0.879 1.884 -0.538 +ATOM 18 H0H UNK 1 -0.743 1.917 1.917 +ATOM 19 H0I UNK 1 -0.661 0.145 1.969 +ATOM 20 H0J UNK 1 -2.898 0.060 0.814 +ATOM 21 H0K UNK 1 -3.017 1.834 0.929 +ATOM 22 H0M UNK 1 -3.802 2.144 4.377 +ATOM 23 H0N UNK 1 -2.783 2.885 3.107 +ATOM 24 H0O UNK 1 -1.701 2.051 5.479 +ATOM 25 H0P UNK 1 -0.810 1.764 4.001 +ATOM 26 H0Q UNK 1 -2.373 -0.180 5.647 +ATOM 27 H0R UNK 1 -0.952 -0.469 4.649 +ATOM 28 H0S UNK 1 -3.712 -0.924 3.993 +ATOM 29 H0T UNK 1 -2.345 -1.135 2.869 +ATOM 30 H0U UNK 1 -5.080 1.760 2.100 +ATOM 31 H0V UNK 1 -5.288 0.768 3.565 +ATOM 32 H0W UNK 1 -5.071 -1.328 2.186 +ATOM 33 H0X UNK 1 -4.900 -0.361 0.720 +ATOM 34 H0Y UNK 1 -7.353 -0.340 2.527 +ATOM 35 H0Z UNK 1 -7.198 -1.151 0.958 +ATOM 36 H10 UNK 1 -7.141 0.619 1.047 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 5 6 +CONECT 6 7 +CONECT 7 8 +CONECT 5 9 +CONECT 5 10 +CONECT 10 11 +CONECT 11 12 +CONECT 1 13 +CONECT 1 14 +CONECT 1 15 +CONECT 2 16 +CONECT 2 17 +CONECT 3 18 +CONECT 3 19 +CONECT 4 20 +CONECT 4 21 +CONECT 6 22 +CONECT 6 23 +CONECT 7 24 +CONECT 7 25 +CONECT 8 26 +CONECT 8 27 +CONECT 9 28 +CONECT 9 29 +CONECT 10 30 +CONECT 10 31 +CONECT 11 32 +CONECT 11 33 +CONECT 12 34 +CONECT 12 35 +CONECT 12 36 +CONECT 8 9 +END \ No newline at end of file diff --git a/electrolytes/ff/C12H14N2+2.lt b/electrolytes/ff/C12H14N2+2.lt new file mode 100644 index 0000000..427dc51 --- /dev/null +++ b/electrolytes/ff/C12H14N2+2.lt @@ -0,0 +1,428 @@ +C12H14N2+2 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_6a1f9 @atom:type1_c_unk_6a1f9 0.066 3.5000000 + pair_coeff @atom:type2_n_unk_6a1f9 @atom:type2_n_unk_6a1f9 0.170 3.2500000 + pair_coeff @atom:type3_c_unk_6a1f9 @atom:type3_c_unk_6a1f9 0.076 3.5500000 + pair_coeff @atom:type4_c_unk_6a1f9 @atom:type4_c_unk_6a1f9 0.076 3.5500000 + pair_coeff @atom:type5_c_unk_6a1f9 @atom:type5_c_unk_6a1f9 0.070 3.5500000 + pair_coeff @atom:type6_c_unk_6a1f9 @atom:type6_c_unk_6a1f9 0.076 3.5500000 + pair_coeff @atom:type7_c_unk_6a1f9 @atom:type7_c_unk_6a1f9 0.076 3.5500000 + pair_coeff @atom:type8_c_unk_6a1f9 @atom:type8_c_unk_6a1f9 0.070 3.5500000 + pair_coeff @atom:type9_c_unk_6a1f9 @atom:type9_c_unk_6a1f9 0.076 3.5500000 + pair_coeff @atom:type10_c_unk_6a1f9 @atom:type10_c_unk_6a1f9 0.076 3.5500000 + pair_coeff @atom:type11_n_unk_6a1f9 @atom:type11_n_unk_6a1f9 0.170 3.2500000 + pair_coeff @atom:type12_c_unk_6a1f9 @atom:type12_c_unk_6a1f9 0.076 3.5500000 + pair_coeff @atom:type13_c_unk_6a1f9 @atom:type13_c_unk_6a1f9 0.076 3.5500000 + pair_coeff @atom:type14_c_unk_6a1f9 @atom:type14_c_unk_6a1f9 0.066 3.5000000 + pair_coeff @atom:type15_h_unk_6a1f9 @atom:type15_h_unk_6a1f9 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_6a1f9 @atom:type16_h_unk_6a1f9 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_6a1f9 @atom:type17_h_unk_6a1f9 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_6a1f9 @atom:type18_h_unk_6a1f9 0.030 2.4200000 + pair_coeff @atom:type19_h_unk_6a1f9 @atom:type19_h_unk_6a1f9 0.030 2.4200000 + pair_coeff @atom:type20_h_unk_6a1f9 @atom:type20_h_unk_6a1f9 0.030 2.4200000 + pair_coeff @atom:type21_h_unk_6a1f9 @atom:type21_h_unk_6a1f9 0.030 2.4200000 + pair_coeff @atom:type22_h_unk_6a1f9 @atom:type22_h_unk_6a1f9 0.030 2.4200000 + pair_coeff @atom:type23_h_unk_6a1f9 @atom:type23_h_unk_6a1f9 0.030 2.4200000 + pair_coeff @atom:type24_h_unk_6a1f9 @atom:type24_h_unk_6a1f9 0.030 2.4200000 + pair_coeff @atom:type25_h_unk_6a1f9 @atom:type25_h_unk_6a1f9 0.030 2.4200000 + pair_coeff @atom:type26_h_unk_6a1f9 @atom:type26_h_unk_6a1f9 0.030 2.5000000 + pair_coeff @atom:type27_h_unk_6a1f9 @atom:type27_h_unk_6a1f9 0.030 2.5000000 + pair_coeff @atom:type28_h_unk_6a1f9 @atom:type28_h_unk_6a1f9 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_6a1f9 337.0000 1.4750 + bond_coeff @bond:type2_unk_6a1f9 448.0000 1.3650 + bond_coeff @bond:type3_unk_6a1f9 549.0000 1.3400 + bond_coeff @bond:type4_unk_6a1f9 427.0000 1.4330 + bond_coeff @bond:type5_unk_6a1f9 385.0000 1.4600 + bond_coeff @bond:type6_unk_6a1f9 448.0000 1.3650 + bond_coeff @bond:type7_unk_6a1f9 385.0000 1.4600 + bond_coeff @bond:type8_unk_6a1f9 385.0000 1.4600 + bond_coeff @bond:type9_unk_6a1f9 549.0000 1.3400 + bond_coeff @bond:type10_unk_6a1f9 448.0000 1.3650 + bond_coeff @bond:type11_unk_6a1f9 448.0000 1.3650 + bond_coeff @bond:type12_unk_6a1f9 385.0000 1.4600 + bond_coeff @bond:type13_unk_6a1f9 337.0000 1.4750 + bond_coeff @bond:type14_unk_6a1f9 340.0000 1.0900 + bond_coeff @bond:type15_unk_6a1f9 340.0000 1.0900 + bond_coeff @bond:type16_unk_6a1f9 340.0000 1.0900 + bond_coeff @bond:type17_unk_6a1f9 367.0000 1.0800 + bond_coeff @bond:type18_unk_6a1f9 374.4600 1.1200 + bond_coeff @bond:type19_unk_6a1f9 374.4600 1.1200 + bond_coeff @bond:type20_unk_6a1f9 367.0000 1.0800 + bond_coeff @bond:type21_unk_6a1f9 374.4600 1.1200 + bond_coeff @bond:type22_unk_6a1f9 367.0000 1.0800 + bond_coeff @bond:type23_unk_6a1f9 367.0000 1.0800 + bond_coeff @bond:type24_unk_6a1f9 374.4600 1.1200 + bond_coeff @bond:type25_unk_6a1f9 340.0000 1.0900 + bond_coeff @bond:type26_unk_6a1f9 340.0000 1.0900 + bond_coeff @bond:type27_unk_6a1f9 340.0000 1.0900 + bond_coeff @bond:type28_unk_6a1f9 549.0000 1.3400 + bond_coeff @bond:type29_unk_6a1f9 549.0000 1.3400 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_6a1f9 63.000 112.400 + angle_coeff @angle:type2_unk_6a1f9 70.000 121.200 + angle_coeff @angle:type3_unk_6a1f9 85.000 117.000 + angle_coeff @angle:type4_unk_6a1f9 64.270 120.730 + angle_coeff @angle:type5_unk_6a1f9 63.000 112.400 + angle_coeff @angle:type6_unk_6a1f9 70.000 124.000 + angle_coeff @angle:type7_unk_6a1f9 70.000 124.000 + angle_coeff @angle:type8_unk_6a1f9 85.000 117.000 + angle_coeff @angle:type9_unk_6a1f9 70.000 121.200 + angle_coeff @angle:type10_unk_6a1f9 70.000 125.200 + angle_coeff @angle:type11_unk_6a1f9 70.000 124.000 + angle_coeff @angle:type12_unk_6a1f9 63.000 112.400 + angle_coeff @angle:type13_unk_6a1f9 35.000 109.500 + angle_coeff @angle:type14_unk_6a1f9 35.000 109.500 + angle_coeff @angle:type15_unk_6a1f9 35.000 109.500 + angle_coeff @angle:type16_unk_6a1f9 35.000 120.000 + angle_coeff @angle:type17_unk_6a1f9 45.740 115.690 + angle_coeff @angle:type18_unk_6a1f9 45.740 115.690 + angle_coeff @angle:type19_unk_6a1f9 35.000 120.000 + angle_coeff @angle:type20_unk_6a1f9 45.740 115.690 + angle_coeff @angle:type21_unk_6a1f9 60.430 118.760 + angle_coeff @angle:type22_unk_6a1f9 35.000 120.000 + angle_coeff @angle:type23_unk_6a1f9 45.740 115.690 + angle_coeff @angle:type24_unk_6a1f9 35.000 109.500 + angle_coeff @angle:type25_unk_6a1f9 35.000 109.500 + angle_coeff @angle:type26_unk_6a1f9 35.000 109.500 + angle_coeff @angle:type27_unk_6a1f9 60.430 118.760 + angle_coeff @angle:type28_unk_6a1f9 85.000 117.000 + angle_coeff @angle:type29_unk_6a1f9 33.000 107.800 + angle_coeff @angle:type30_unk_6a1f9 33.000 107.800 + angle_coeff @angle:type31_unk_6a1f9 63.000 112.400 + angle_coeff @angle:type32_unk_6a1f9 70.000 121.200 + angle_coeff @angle:type33_unk_6a1f9 33.000 107.800 + angle_coeff @angle:type34_unk_6a1f9 64.270 120.730 + angle_coeff @angle:type35_unk_6a1f9 85.000 117.000 + angle_coeff @angle:type36_unk_6a1f9 33.000 107.800 + angle_coeff @angle:type37_unk_6a1f9 60.430 118.760 + angle_coeff @angle:type38_unk_6a1f9 60.430 118.760 + angle_coeff @angle:type39_unk_6a1f9 33.000 107.800 + angle_coeff @angle:type40_unk_6a1f9 45.740 115.690 + angle_coeff @angle:type41_unk_6a1f9 45.740 115.690 + angle_coeff @angle:type42_unk_6a1f9 70.000 124.000 + angle_coeff @angle:type43_unk_6a1f9 33.000 107.800 + angle_coeff @angle:type44_unk_6a1f9 45.740 115.690 + angle_coeff @angle:type45_unk_6a1f9 70.000 125.200 + angle_coeff @angle:type46_unk_6a1f9 70.000 121.200 + angle_coeff @angle:type47_unk_6a1f9 35.000 120.000 + angle_coeff @angle:type48_unk_6a1f9 45.740 115.690 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_6a1f9 opls -3.500 3.000 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_6a1f9 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_6a1f9 opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type4_unk_6a1f9 opls 0.000 2.170 0.000 0.000 + dihedral_coeff @dihedral:type5_unk_6a1f9 opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type6_unk_6a1f9 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type7_unk_6a1f9 opls -3.500 3.000 0.000 0.000 + dihedral_coeff @dihedral:type8_unk_6a1f9 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_6a1f9 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type10_unk_6a1f9 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type11_unk_6a1f9 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type12_unk_6a1f9 opls 0.000 2.170 0.000 0.000 + dihedral_coeff @dihedral:type13_unk_6a1f9 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type14_unk_6a1f9 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type15_unk_6a1f9 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type16_unk_6a1f9 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type17_unk_6a1f9 opls -3.500 3.000 0.000 0.000 + dihedral_coeff @dihedral:type18_unk_6a1f9 opls -3.500 3.000 0.000 0.000 + dihedral_coeff @dihedral:type19_unk_6a1f9 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type20_unk_6a1f9 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type21_unk_6a1f9 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type22_unk_6a1f9 opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type23_unk_6a1f9 opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type24_unk_6a1f9 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type25_unk_6a1f9 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type26_unk_6a1f9 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type27_unk_6a1f9 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type28_unk_6a1f9 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type29_unk_6a1f9 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type30_unk_6a1f9 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type31_unk_6a1f9 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type32_unk_6a1f9 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type33_unk_6a1f9 opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type34_unk_6a1f9 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type35_unk_6a1f9 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type36_unk_6a1f9 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type37_unk_6a1f9 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type38_unk_6a1f9 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type39_unk_6a1f9 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type40_unk_6a1f9 opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type41_unk_6a1f9 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type42_unk_6a1f9 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type43_unk_6a1f9 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type44_unk_6a1f9 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type45_unk_6a1f9 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type46_unk_6a1f9 opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type47_unk_6a1f9 opls -3.500 3.000 0.000 0.000 + dihedral_coeff @dihedral:type48_unk_6a1f9 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type49_unk_6a1f9 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type50_unk_6a1f9 opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type51_unk_6a1f9 opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type52_unk_6a1f9 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type53_unk_6a1f9 opls -3.500 3.000 0.000 0.000 + dihedral_coeff @dihedral:type54_unk_6a1f9 opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type55_unk_6a1f9 opls -3.500 3.000 0.000 0.000 + dihedral_coeff @dihedral:type56_unk_6a1f9 opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type57_unk_6a1f9 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type58_unk_6a1f9 opls 0.000 2.170 0.000 0.000 + dihedral_coeff @dihedral:type59_unk_6a1f9 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type60_unk_6a1f9 opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type61_unk_6a1f9 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type62_unk_6a1f9 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type63_unk_6a1f9 opls -3.500 3.000 0.000 0.000 + dihedral_coeff @dihedral:type64_unk_6a1f9 opls 0.000 2.170 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_6a1f9 0.000 -1 2 + improper_coeff @improper:type2_unk_6a1f9 2.500 -1 2 + improper_coeff @improper:type3_unk_6a1f9 2.500 -1 2 + improper_coeff @improper:type4_unk_6a1f9 0.000 -1 2 + improper_coeff @improper:type5_unk_6a1f9 0.000 -1 2 + improper_coeff @improper:type6_unk_6a1f9 0.000 -1 2 + improper_coeff @improper:type7_unk_6a1f9 2.500 -1 2 + improper_coeff @improper:type8_unk_6a1f9 2.500 -1 2 + improper_coeff @improper:type9_unk_6a1f9 2.500 -1 2 + improper_coeff @improper:type10_unk_6a1f9 2.500 -1 2 + improper_coeff @improper:type11_unk_6a1f9 2.500 -1 2 + improper_coeff @improper:type12_unk_6a1f9 2.500 -1 2 + improper_coeff @improper:type13_unk_6a1f9 2.500 -1 2 + improper_coeff @improper:type14_unk_6a1f9 2.500 -1 2 + improper_coeff @improper:type15_unk_6a1f9 0.000 -1 2 + improper_coeff @improper:type16_unk_6a1f9 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_6a1f9 12.011 + @atom:type2_n_unk_6a1f9 14.007 + @atom:type3_c_unk_6a1f9 12.011 + @atom:type4_c_unk_6a1f9 12.011 + @atom:type5_c_unk_6a1f9 12.011 + @atom:type6_c_unk_6a1f9 12.011 + @atom:type7_c_unk_6a1f9 12.011 + @atom:type8_c_unk_6a1f9 12.011 + @atom:type9_c_unk_6a1f9 12.011 + @atom:type10_c_unk_6a1f9 12.011 + @atom:type11_n_unk_6a1f9 14.007 + @atom:type12_c_unk_6a1f9 12.011 + @atom:type13_c_unk_6a1f9 12.011 + @atom:type14_c_unk_6a1f9 12.011 + @atom:type15_h_unk_6a1f9 1.008 + @atom:type16_h_unk_6a1f9 1.008 + @atom:type17_h_unk_6a1f9 1.008 + @atom:type18_h_unk_6a1f9 1.008 + @atom:type19_h_unk_6a1f9 1.008 + @atom:type20_h_unk_6a1f9 1.008 + @atom:type21_h_unk_6a1f9 1.008 + @atom:type22_h_unk_6a1f9 1.008 + @atom:type23_h_unk_6a1f9 1.008 + @atom:type24_h_unk_6a1f9 1.008 + @atom:type25_h_unk_6a1f9 1.008 + @atom:type26_h_unk_6a1f9 1.008 + @atom:type27_h_unk_6a1f9 1.008 + @atom:type28_h_unk_6a1f9 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_6a1f9 -0.11440000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_n_unk_6a1f9 -0.03050000 -0.476 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_6a1f9 0.02240000 -1.155 1.00000 1.16552 + $atom:id4 $mol:m1 @atom:type4_c_unk_6a1f9 -0.12300000 -2.548 0.90529 1.17225 + $atom:id5 $mol:m1 @atom:type5_c_unk_6a1f9 0.04570000 -3.275 0.80831 -0.02367 + $atom:id6 $mol:m1 @atom:type6_c_unk_6a1f9 -0.12070000 -2.526 0.86880 -1.20743 + $atom:id7 $mol:m1 @atom:type7_c_unk_6a1f9 0.02070000 -1.135 0.99851 -1.17808 + $atom:id8 $mol:m1 @atom:type8_c_unk_6a1f9 0.04550000 -4.745 0.56924 -0.02193 + $atom:id9 $mol:m1 @atom:type9_c_unk_6a1f9 -0.12310000 -5.580 1.05235 0.99592 + $atom:id10 $mol:m1 @atom:type10_c_unk_6a1f9 0.02320000 -6.931 0.69826 1.05378 + $atom:id11 $mol:m1 @atom:type11_n_unk_6a1f9 -0.02870000 -7.459 -0.12208 0.12258 + $atom:id12 $mol:m1 @atom:type12_c_unk_6a1f9 0.01860000 -6.707 -0.56972 -0.90372 + $atom:id13 $mol:m1 @atom:type13_c_unk_6a1f9 -0.12150000 -5.363 -0.21999 -1.00327 + $atom:id14 $mol:m1 @atom:type14_c_unk_6a1f9 -0.11430000 -8.873 -0.54376 0.21486 + $atom:id15 $mol:m1 @atom:type15_h_unk_6a1f9 0.15100000 1.373 1.09173 1.02287 + $atom:id16 $mol:m1 @atom:type16_h_unk_6a1f9 0.15100000 1.339 1.84649 -0.60173 + $atom:id17 $mol:m1 @atom:type17_h_unk_6a1f9 0.15100000 1.326 0.04958 -0.43176 + $atom:id18 $mol:m1 @atom:type18_h_unk_6a1f9 0.22650000 -0.583 1.07436 2.08669 + $atom:id19 $mol:m1 @atom:type19_h_unk_6a1f9 0.19580000 -3.043 0.86547 2.14117 + $atom:id20 $mol:m1 @atom:type20_h_unk_6a1f9 0.19730000 -3.007 0.81524 -2.18263 + $atom:id21 $mol:m1 @atom:type21_h_unk_6a1f9 0.22750000 -0.542 1.09992 -2.08352 + $atom:id22 $mol:m1 @atom:type22_h_unk_6a1f9 0.19800000 -5.195 1.71700 1.77036 + $atom:id23 $mol:m1 @atom:type23_h_unk_6a1f9 0.22730000 -7.585 1.06753 1.84040 + $atom:id24 $mol:m1 @atom:type24_h_unk_6a1f9 0.22620000 -7.189 -1.20784 -1.63906 + $atom:id25 $mol:m1 @atom:type25_h_unk_6a1f9 0.19570000 -4.798 -0.61517 -1.84632 + $atom:id26 $mol:m1 @atom:type26_h_unk_6a1f9 0.15100000 -9.309 -0.18216 1.14877 + $atom:id27 $mol:m1 @atom:type27_h_unk_6a1f9 0.15100000 -8.893 -1.63774 0.19856 + $atom:id28 $mol:m1 @atom:type28_h_unk_6a1f9 0.15100000 -9.403 -0.12604 -0.64382 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_6a1f9 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_6a1f9 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_6a1f9 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_6a1f9 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_6a1f9 $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_6a1f9 $atom:id7 $atom:id2 + $bond:id7 @bond:type7_unk_6a1f9 $atom:id8 $atom:id5 + $bond:id8 @bond:type8_unk_6a1f9 $atom:id9 $atom:id8 + $bond:id9 @bond:type9_unk_6a1f9 $atom:id10 $atom:id9 + $bond:id10 @bond:type10_unk_6a1f9 $atom:id11 $atom:id10 + $bond:id11 @bond:type11_unk_6a1f9 $atom:id12 $atom:id11 + $bond:id12 @bond:type12_unk_6a1f9 $atom:id13 $atom:id8 + $bond:id13 @bond:type13_unk_6a1f9 $atom:id14 $atom:id11 + $bond:id14 @bond:type14_unk_6a1f9 $atom:id15 $atom:id1 + $bond:id15 @bond:type15_unk_6a1f9 $atom:id16 $atom:id1 + $bond:id16 @bond:type16_unk_6a1f9 $atom:id17 $atom:id1 + $bond:id17 @bond:type17_unk_6a1f9 $atom:id18 $atom:id3 + $bond:id18 @bond:type18_unk_6a1f9 $atom:id19 $atom:id4 + $bond:id19 @bond:type19_unk_6a1f9 $atom:id20 $atom:id6 + $bond:id20 @bond:type20_unk_6a1f9 $atom:id21 $atom:id7 + $bond:id21 @bond:type21_unk_6a1f9 $atom:id22 $atom:id9 + $bond:id22 @bond:type22_unk_6a1f9 $atom:id23 $atom:id10 + $bond:id23 @bond:type23_unk_6a1f9 $atom:id24 $atom:id12 + $bond:id24 @bond:type24_unk_6a1f9 $atom:id25 $atom:id13 + $bond:id25 @bond:type25_unk_6a1f9 $atom:id26 $atom:id14 + $bond:id26 @bond:type26_unk_6a1f9 $atom:id27 $atom:id14 + $bond:id27 @bond:type27_unk_6a1f9 $atom:id28 $atom:id14 + $bond:id28 @bond:type28_unk_6a1f9 $atom:id7 $atom:id6 + $bond:id29 @bond:type29_unk_6a1f9 $atom:id13 $atom:id12 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_6a1f9 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_6a1f9 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_6a1f9 $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_6a1f9 $atom:id4 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_6a1f9 $atom:id1 $atom:id2 $atom:id7 + $angle:id6 @angle:type6_unk_6a1f9 $atom:id4 $atom:id5 $atom:id8 + $angle:id7 @angle:type7_unk_6a1f9 $atom:id5 $atom:id8 $atom:id9 + $angle:id8 @angle:type8_unk_6a1f9 $atom:id8 $atom:id9 $atom:id10 + $angle:id9 @angle:type9_unk_6a1f9 $atom:id9 $atom:id10 $atom:id11 + $angle:id10 @angle:type10_unk_6a1f9 $atom:id10 $atom:id11 $atom:id12 + $angle:id11 @angle:type11_unk_6a1f9 $atom:id5 $atom:id8 $atom:id13 + $angle:id12 @angle:type12_unk_6a1f9 $atom:id10 $atom:id11 $atom:id14 + $angle:id13 @angle:type13_unk_6a1f9 $atom:id2 $atom:id1 $atom:id15 + $angle:id14 @angle:type14_unk_6a1f9 $atom:id2 $atom:id1 $atom:id16 + $angle:id15 @angle:type15_unk_6a1f9 $atom:id2 $atom:id1 $atom:id17 + $angle:id16 @angle:type16_unk_6a1f9 $atom:id2 $atom:id3 $atom:id18 + $angle:id17 @angle:type17_unk_6a1f9 $atom:id3 $atom:id4 $atom:id19 + $angle:id18 @angle:type18_unk_6a1f9 $atom:id5 $atom:id6 $atom:id20 + $angle:id19 @angle:type19_unk_6a1f9 $atom:id2 $atom:id7 $atom:id21 + $angle:id20 @angle:type20_unk_6a1f9 $atom:id8 $atom:id9 $atom:id22 + $angle:id21 @angle:type21_unk_6a1f9 $atom:id9 $atom:id10 $atom:id23 + $angle:id22 @angle:type22_unk_6a1f9 $atom:id11 $atom:id12 $atom:id24 + $angle:id23 @angle:type23_unk_6a1f9 $atom:id8 $atom:id13 $atom:id25 + $angle:id24 @angle:type24_unk_6a1f9 $atom:id11 $atom:id14 $atom:id26 + $angle:id25 @angle:type25_unk_6a1f9 $atom:id11 $atom:id14 $atom:id27 + $angle:id26 @angle:type26_unk_6a1f9 $atom:id11 $atom:id14 $atom:id28 + $angle:id27 @angle:type27_unk_6a1f9 $atom:id6 $atom:id7 $atom:id21 + $angle:id28 @angle:type28_unk_6a1f9 $atom:id8 $atom:id13 $atom:id12 + $angle:id29 @angle:type29_unk_6a1f9 $atom:id26 $atom:id14 $atom:id28 + $angle:id30 @angle:type30_unk_6a1f9 $atom:id26 $atom:id14 $atom:id27 + $angle:id31 @angle:type31_unk_6a1f9 $atom:id12 $atom:id11 $atom:id14 + $angle:id32 @angle:type32_unk_6a1f9 $atom:id2 $atom:id7 $atom:id6 + $angle:id33 @angle:type33_unk_6a1f9 $atom:id15 $atom:id1 $atom:id17 + $angle:id34 @angle:type34_unk_6a1f9 $atom:id9 $atom:id8 $atom:id13 + $angle:id35 @angle:type35_unk_6a1f9 $atom:id5 $atom:id6 $atom:id7 + $angle:id36 @angle:type36_unk_6a1f9 $atom:id27 $atom:id14 $atom:id28 + $angle:id37 @angle:type37_unk_6a1f9 $atom:id13 $atom:id12 $atom:id24 + $angle:id38 @angle:type38_unk_6a1f9 $atom:id4 $atom:id3 $atom:id18 + $angle:id39 @angle:type39_unk_6a1f9 $atom:id15 $atom:id1 $atom:id16 + $angle:id40 @angle:type40_unk_6a1f9 $atom:id5 $atom:id4 $atom:id19 + $angle:id41 @angle:type41_unk_6a1f9 $atom:id10 $atom:id9 $atom:id22 + $angle:id42 @angle:type42_unk_6a1f9 $atom:id6 $atom:id5 $atom:id8 + $angle:id43 @angle:type43_unk_6a1f9 $atom:id16 $atom:id1 $atom:id17 + $angle:id44 @angle:type44_unk_6a1f9 $atom:id12 $atom:id13 $atom:id25 + $angle:id45 @angle:type45_unk_6a1f9 $atom:id3 $atom:id2 $atom:id7 + $angle:id46 @angle:type46_unk_6a1f9 $atom:id11 $atom:id12 $atom:id13 + $angle:id47 @angle:type47_unk_6a1f9 $atom:id11 $atom:id10 $atom:id23 + $angle:id48 @angle:type48_unk_6a1f9 $atom:id7 $atom:id6 $atom:id20 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_6a1f9 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_6a1f9 $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_6a1f9 $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_6a1f9 $atom:id9 $atom:id8 $atom:id5 $atom:id4 + $dihedral:id5 @dihedral:type5_unk_6a1f9 $atom:id10 $atom:id9 $atom:id8 $atom:id5 + $dihedral:id6 @dihedral:type6_unk_6a1f9 $atom:id11 $atom:id10 $atom:id9 $atom:id8 + $dihedral:id7 @dihedral:type7_unk_6a1f9 $atom:id12 $atom:id11 $atom:id10 $atom:id9 + $dihedral:id8 @dihedral:type8_unk_6a1f9 $atom:id15 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id9 @dihedral:type9_unk_6a1f9 $atom:id26 $atom:id14 $atom:id11 $atom:id10 + $dihedral:id10 @dihedral:type10_unk_6a1f9 $atom:id27 $atom:id14 $atom:id11 $atom:id10 + $dihedral:id11 @dihedral:type11_unk_6a1f9 $atom:id18 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id12 @dihedral:type12_unk_6a1f9 $atom:id9 $atom:id8 $atom:id5 $atom:id6 + $dihedral:id13 @dihedral:type13_unk_6a1f9 $atom:id21 $atom:id7 $atom:id2 $atom:id1 + $dihedral:id14 @dihedral:type14_unk_6a1f9 $atom:id22 $atom:id9 $atom:id8 $atom:id5 + $dihedral:id15 @dihedral:type15_unk_6a1f9 $atom:id20 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id16 @dihedral:type16_unk_6a1f9 $atom:id19 $atom:id4 $atom:id3 $atom:id18 + $dihedral:id17 @dihedral:type17_unk_6a1f9 $atom:id6 $atom:id7 $atom:id2 $atom:id3 + $dihedral:id18 @dihedral:type18_unk_6a1f9 $atom:id6 $atom:id7 $atom:id2 $atom:id1 + $dihedral:id19 @dihedral:type19_unk_6a1f9 $atom:id16 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id20 @dihedral:type20_unk_6a1f9 $atom:id24 $atom:id12 $atom:id11 $atom:id14 + $dihedral:id21 @dihedral:type21_unk_6a1f9 $atom:id11 $atom:id12 $atom:id13 $atom:id8 + $dihedral:id22 @dihedral:type22_unk_6a1f9 $atom:id20 $atom:id6 $atom:id7 $atom:id2 + $dihedral:id23 @dihedral:type23_unk_6a1f9 $atom:id7 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id24 @dihedral:type24_unk_6a1f9 $atom:id18 $atom:id3 $atom:id2 $atom:id7 + $dihedral:id25 @dihedral:type25_unk_6a1f9 $atom:id26 $atom:id14 $atom:id11 $atom:id12 + $dihedral:id26 @dihedral:type26_unk_6a1f9 $atom:id23 $atom:id10 $atom:id11 $atom:id14 + $dihedral:id27 @dihedral:type27_unk_6a1f9 $atom:id18 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id28 @dihedral:type28_unk_6a1f9 $atom:id20 $atom:id6 $atom:id5 $atom:id8 + $dihedral:id29 @dihedral:type29_unk_6a1f9 $atom:id25 $atom:id13 $atom:id12 $atom:id24 + $dihedral:id30 @dihedral:type30_unk_6a1f9 $atom:id23 $atom:id10 $atom:id9 $atom:id22 + $dihedral:id31 @dihedral:type31_unk_6a1f9 $atom:id19 $atom:id4 $atom:id5 $atom:id8 + $dihedral:id32 @dihedral:type32_unk_6a1f9 $atom:id24 $atom:id12 $atom:id13 $atom:id8 + $dihedral:id33 @dihedral:type33_unk_6a1f9 $atom:id19 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id34 @dihedral:type34_unk_6a1f9 $atom:id25 $atom:id13 $atom:id8 $atom:id5 + $dihedral:id35 @dihedral:type35_unk_6a1f9 $atom:id25 $atom:id13 $atom:id8 $atom:id9 + $dihedral:id36 @dihedral:type36_unk_6a1f9 $atom:id21 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id37 @dihedral:type37_unk_6a1f9 $atom:id17 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id38 @dihedral:type38_unk_6a1f9 $atom:id28 $atom:id14 $atom:id11 $atom:id10 + $dihedral:id39 @dihedral:type39_unk_6a1f9 $atom:id22 $atom:id9 $atom:id8 $atom:id13 + $dihedral:id40 @dihedral:type40_unk_6a1f9 $atom:id8 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id41 @dihedral:type41_unk_6a1f9 $atom:id21 $atom:id7 $atom:id2 $atom:id3 + $dihedral:id42 @dihedral:type42_unk_6a1f9 $atom:id15 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id43 @dihedral:type43_unk_6a1f9 $atom:id24 $atom:id12 $atom:id11 $atom:id10 + $dihedral:id44 @dihedral:type44_unk_6a1f9 $atom:id19 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id45 @dihedral:type45_unk_6a1f9 $atom:id27 $atom:id14 $atom:id11 $atom:id12 + $dihedral:id46 @dihedral:type46_unk_6a1f9 $atom:id22 $atom:id9 $atom:id10 $atom:id11 + $dihedral:id47 @dihedral:type47_unk_6a1f9 $atom:id14 $atom:id11 $atom:id10 $atom:id9 + $dihedral:id48 @dihedral:type48_unk_6a1f9 $atom:id23 $atom:id10 $atom:id11 $atom:id12 + $dihedral:id49 @dihedral:type49_unk_6a1f9 $atom:id5 $atom:id6 $atom:id7 $atom:id2 + $dihedral:id50 @dihedral:type50_unk_6a1f9 $atom:id13 $atom:id8 $atom:id9 $atom:id10 + $dihedral:id51 @dihedral:type51_unk_6a1f9 $atom:id12 $atom:id13 $atom:id8 $atom:id9 + $dihedral:id52 @dihedral:type52_unk_6a1f9 $atom:id16 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id53 @dihedral:type53_unk_6a1f9 $atom:id13 $atom:id12 $atom:id11 $atom:id10 + $dihedral:id54 @dihedral:type54_unk_6a1f9 $atom:id25 $atom:id13 $atom:id12 $atom:id11 + $dihedral:id55 @dihedral:type55_unk_6a1f9 $atom:id7 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id56 @dihedral:type56_unk_6a1f9 $atom:id12 $atom:id13 $atom:id8 $atom:id5 + $dihedral:id57 @dihedral:type57_unk_6a1f9 $atom:id21 $atom:id7 $atom:id6 $atom:id20 + $dihedral:id58 @dihedral:type58_unk_6a1f9 $atom:id13 $atom:id8 $atom:id5 $atom:id4 + $dihedral:id59 @dihedral:type59_unk_6a1f9 $atom:id28 $atom:id14 $atom:id11 $atom:id12 + $dihedral:id60 @dihedral:type60_unk_6a1f9 $atom:id8 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id61 @dihedral:type61_unk_6a1f9 $atom:id17 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id62 @dihedral:type62_unk_6a1f9 $atom:id23 $atom:id10 $atom:id9 $atom:id8 + $dihedral:id63 @dihedral:type63_unk_6a1f9 $atom:id14 $atom:id11 $atom:id12 $atom:id13 + $dihedral:id64 @dihedral:type64_unk_6a1f9 $atom:id13 $atom:id8 $atom:id5 $atom:id6 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_6a1f9 $atom:id2 $atom:id1 $atom:id3 $atom:id7 + $improper:id2 @improper:type2_unk_6a1f9 $atom:id5 $atom:id4 $atom:id6 $atom:id8 + $improper:id3 @improper:type3_unk_6a1f9 $atom:id8 $atom:id9 $atom:id5 $atom:id13 + $improper:id4 @improper:type4_unk_6a1f9 $atom:id11 $atom:id10 $atom:id12 $atom:id14 + $improper:id5 @improper:type5_unk_6a1f9 $atom:id1 $atom:id2 $atom:id15 $atom:id16 + $improper:id6 @improper:type6_unk_6a1f9 $atom:id1 $atom:id17 $atom:id15 $atom:id2 + $improper:id7 @improper:type7_unk_6a1f9 $atom:id3 $atom:id18 $atom:id4 $atom:id2 + $improper:id8 @improper:type8_unk_6a1f9 $atom:id4 $atom:id19 $atom:id5 $atom:id3 + $improper:id9 @improper:type9_unk_6a1f9 $atom:id6 $atom:id20 $atom:id5 $atom:id7 + $improper:id10 @improper:type10_unk_6a1f9 $atom:id7 $atom:id2 $atom:id21 $atom:id6 + $improper:id11 @improper:type11_unk_6a1f9 $atom:id9 $atom:id10 $atom:id22 $atom:id8 + $improper:id12 @improper:type12_unk_6a1f9 $atom:id10 $atom:id9 $atom:id11 $atom:id23 + $improper:id13 @improper:type13_unk_6a1f9 $atom:id12 $atom:id11 $atom:id13 $atom:id24 + $improper:id14 @improper:type14_unk_6a1f9 $atom:id13 $atom:id25 $atom:id12 $atom:id8 + $improper:id15 @improper:type15_unk_6a1f9 $atom:id14 $atom:id26 $atom:id27 $atom:id11 + $improper:id16 @improper:type16_unk_6a1f9 $atom:id14 $atom:id26 $atom:id11 $atom:id28 + } +} # end of "C12H14N2+2 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C12H14N2+2.pdb b/electrolytes/ff/C12H14N2+2.pdb new file mode 100644 index 0000000..3d2ca32 --- /dev/null +++ b/electrolytes/ff/C12H14N2+2.pdb @@ -0,0 +1,60 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 N01 UNK 1 -0.476 1.000 0.000 +ATOM 3 C02 UNK 1 -1.155 1.000 1.166 +ATOM 4 C03 UNK 1 -2.548 0.905 1.172 +ATOM 5 C04 UNK 1 -3.275 0.808 -0.024 +ATOM 6 C05 UNK 1 -2.526 0.869 -1.207 +ATOM 7 C06 UNK 1 -1.135 0.999 -1.178 +ATOM 8 C07 UNK 1 -4.745 0.569 -0.022 +ATOM 9 C08 UNK 1 -5.580 1.052 0.996 +ATOM 10 C09 UNK 1 -6.931 0.698 1.054 +ATOM 11 N0A UNK 1 -7.459 -0.122 0.123 +ATOM 12 C0B UNK 1 -6.707 -0.570 -0.904 +ATOM 13 C0C UNK 1 -5.363 -0.220 -1.003 +ATOM 14 C0D UNK 1 -8.873 -0.544 0.215 +ATOM 15 H0E UNK 1 1.373 1.092 1.023 +ATOM 16 H0F UNK 1 1.339 1.846 -0.602 +ATOM 17 H0G UNK 1 1.326 0.050 -0.432 +ATOM 18 H0H UNK 1 -0.583 1.074 2.087 +ATOM 19 H0I UNK 1 -3.043 0.865 2.141 +ATOM 20 H0J UNK 1 -3.007 0.815 -2.183 +ATOM 21 H0K UNK 1 -0.542 1.100 -2.084 +ATOM 22 H0M UNK 1 -5.195 1.717 1.770 +ATOM 23 H0N UNK 1 -7.585 1.068 1.840 +ATOM 24 H0O UNK 1 -7.189 -1.208 -1.639 +ATOM 25 H0P UNK 1 -4.798 -0.615 -1.846 +ATOM 26 H0Q UNK 1 -9.309 -0.182 1.149 +ATOM 27 H0R UNK 1 -8.893 -1.638 0.199 +ATOM 28 H0S UNK 1 -9.403 -0.126 -0.644 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 5 6 +CONECT 2 7 +CONECT 5 8 +CONECT 8 9 +CONECT 9 10 +CONECT 10 11 +CONECT 11 12 +CONECT 8 13 +CONECT 11 14 +CONECT 1 15 +CONECT 1 16 +CONECT 1 17 +CONECT 3 18 +CONECT 4 19 +CONECT 6 20 +CONECT 7 21 +CONECT 9 22 +CONECT 10 23 +CONECT 12 24 +CONECT 13 25 +CONECT 14 26 +CONECT 14 27 +CONECT 14 28 +CONECT 6 7 +CONECT 12 13 +END \ No newline at end of file diff --git a/electrolytes/ff/C14H8O2.lt b/electrolytes/ff/C14H8O2.lt new file mode 100644 index 0000000..eaefb4e --- /dev/null +++ b/electrolytes/ff/C14H8O2.lt @@ -0,0 +1,394 @@ +C14H8O2 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_7acfc @atom:type1_c_unk_7acfc 0.070 3.5500000 + pair_coeff @atom:type2_c_unk_7acfc @atom:type2_c_unk_7acfc 0.070 3.5500000 + pair_coeff @atom:type3_c_unk_7acfc @atom:type3_c_unk_7acfc 0.076 3.5500000 + pair_coeff @atom:type4_c_unk_7acfc @atom:type4_c_unk_7acfc 0.080 3.5000000 + pair_coeff @atom:type5_c_unk_7acfc @atom:type5_c_unk_7acfc 0.080 3.5000000 + pair_coeff @atom:type6_c_unk_7acfc @atom:type6_c_unk_7acfc 0.076 3.5500000 + pair_coeff @atom:type7_c_unk_7acfc @atom:type7_c_unk_7acfc 0.070 3.5500000 + pair_coeff @atom:type8_o_unk_7acfc @atom:type8_o_unk_7acfc 0.210 2.9600000 + pair_coeff @atom:type9_c_unk_7acfc @atom:type9_c_unk_7acfc 0.080 3.5000000 + pair_coeff @atom:type10_c_unk_7acfc @atom:type10_c_unk_7acfc 0.076 3.5500000 + pair_coeff @atom:type11_c_unk_7acfc @atom:type11_c_unk_7acfc 0.070 3.5500000 + pair_coeff @atom:type12_c_unk_7acfc @atom:type12_c_unk_7acfc 0.070 3.5500000 + pair_coeff @atom:type13_c_unk_7acfc @atom:type13_c_unk_7acfc 0.076 3.5500000 + pair_coeff @atom:type14_c_unk_7acfc @atom:type14_c_unk_7acfc 0.080 3.5000000 + pair_coeff @atom:type15_c_unk_7acfc @atom:type15_c_unk_7acfc 0.070 3.5500000 + pair_coeff @atom:type16_o_unk_7acfc @atom:type16_o_unk_7acfc 0.210 2.9600000 + pair_coeff @atom:type17_h_unk_7acfc @atom:type17_h_unk_7acfc 0.030 2.4200000 + pair_coeff @atom:type18_h_unk_7acfc @atom:type18_h_unk_7acfc 0.030 2.4200000 + pair_coeff @atom:type19_h_unk_7acfc @atom:type19_h_unk_7acfc 0.030 2.4200000 + pair_coeff @atom:type20_h_unk_7acfc @atom:type20_h_unk_7acfc 0.030 2.4200000 + pair_coeff @atom:type21_h_unk_7acfc @atom:type21_h_unk_7acfc 0.030 2.4200000 + pair_coeff @atom:type22_h_unk_7acfc @atom:type22_h_unk_7acfc 0.030 2.4200000 + pair_coeff @atom:type23_h_unk_7acfc @atom:type23_h_unk_7acfc 0.030 2.4200000 + pair_coeff @atom:type24_h_unk_7acfc @atom:type24_h_unk_7acfc 0.030 2.4200000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_7acfc 469.0000 1.4000 + bond_coeff @bond:type2_unk_7acfc 427.0000 1.4330 + bond_coeff @bond:type3_unk_7acfc 427.0000 1.4330 + bond_coeff @bond:type4_unk_7acfc 520.0000 1.3700 + bond_coeff @bond:type5_unk_7acfc 427.0000 1.4330 + bond_coeff @bond:type6_unk_7acfc 447.0000 1.4190 + bond_coeff @bond:type7_unk_7acfc 570.0000 1.2290 + bond_coeff @bond:type8_unk_7acfc 447.0000 1.4190 + bond_coeff @bond:type9_unk_7acfc 427.0000 1.4330 + bond_coeff @bond:type10_unk_7acfc 427.0000 1.4330 + bond_coeff @bond:type11_unk_7acfc 469.0000 1.4000 + bond_coeff @bond:type12_unk_7acfc 427.0000 1.4330 + bond_coeff @bond:type13_unk_7acfc 520.0000 1.3700 + bond_coeff @bond:type14_unk_7acfc 447.0000 1.4190 + bond_coeff @bond:type15_unk_7acfc 570.0000 1.2290 + bond_coeff @bond:type16_unk_7acfc 367.0000 1.0800 + bond_coeff @bond:type17_unk_7acfc 367.0000 1.0800 + bond_coeff @bond:type18_unk_7acfc 412.5200 1.0500 + bond_coeff @bond:type19_unk_7acfc 412.5200 1.0500 + bond_coeff @bond:type20_unk_7acfc 412.5200 1.0500 + bond_coeff @bond:type21_unk_7acfc 367.0000 1.0800 + bond_coeff @bond:type22_unk_7acfc 367.0000 1.0800 + bond_coeff @bond:type23_unk_7acfc 412.5200 1.0500 + bond_coeff @bond:type24_unk_7acfc 427.0000 1.4330 + bond_coeff @bond:type25_unk_7acfc 427.0000 1.4330 + bond_coeff @bond:type26_unk_7acfc 447.0000 1.4190 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_7acfc 70.000 124.000 + angle_coeff @angle:type2_unk_7acfc 60.000 122.260 + angle_coeff @angle:type3_unk_7acfc 70.000 124.000 + angle_coeff @angle:type4_unk_7acfc 70.000 124.000 + angle_coeff @angle:type5_unk_7acfc 85.000 119.200 + angle_coeff @angle:type6_unk_7acfc 80.000 128.800 + angle_coeff @angle:type7_unk_7acfc 85.000 120.000 + angle_coeff @angle:type8_unk_7acfc 77.270 119.730 + angle_coeff @angle:type9_unk_7acfc 60.000 122.260 + angle_coeff @angle:type10_unk_7acfc 70.000 124.000 + angle_coeff @angle:type11_unk_7acfc 70.000 124.000 + angle_coeff @angle:type12_unk_7acfc 85.000 119.200 + angle_coeff @angle:type13_unk_7acfc 77.270 119.730 + angle_coeff @angle:type14_unk_7acfc 80.000 128.800 + angle_coeff @angle:type15_unk_7acfc 35.000 120.000 + angle_coeff @angle:type16_unk_7acfc 35.000 120.000 + angle_coeff @angle:type17_unk_7acfc 60.000 122.260 + angle_coeff @angle:type18_unk_7acfc 60.000 122.260 + angle_coeff @angle:type19_unk_7acfc 60.000 122.260 + angle_coeff @angle:type20_unk_7acfc 64.510 118.990 + angle_coeff @angle:type21_unk_7acfc 35.000 120.000 + angle_coeff @angle:type22_unk_7acfc 60.000 122.260 + angle_coeff @angle:type23_unk_7acfc 70.000 124.000 + angle_coeff @angle:type24_unk_7acfc 64.510 118.990 + angle_coeff @angle:type25_unk_7acfc 70.000 124.000 + angle_coeff @angle:type26_unk_7acfc 77.270 119.730 + angle_coeff @angle:type27_unk_7acfc 60.000 122.260 + angle_coeff @angle:type28_unk_7acfc 60.000 122.260 + angle_coeff @angle:type29_unk_7acfc 60.000 122.260 + angle_coeff @angle:type30_unk_7acfc 80.000 128.800 + angle_coeff @angle:type31_unk_7acfc 64.510 118.990 + angle_coeff @angle:type32_unk_7acfc 35.000 120.000 + angle_coeff @angle:type33_unk_7acfc 85.000 119.200 + angle_coeff @angle:type34_unk_7acfc 60.000 122.260 + angle_coeff @angle:type35_unk_7acfc 77.270 119.730 + angle_coeff @angle:type36_unk_7acfc 85.000 119.200 + angle_coeff @angle:type37_unk_7acfc 70.000 124.000 + angle_coeff @angle:type38_unk_7acfc 80.000 128.800 + angle_coeff @angle:type39_unk_7acfc 64.510 118.990 + angle_coeff @angle:type40_unk_7acfc 60.000 122.260 + angle_coeff @angle:type41_unk_7acfc 60.000 122.260 + angle_coeff @angle:type42_unk_7acfc 85.000 120.000 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_7acfc opls 1.241 3.353 -0.286 0.000 + dihedral_coeff @dihedral:type2_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_7acfc opls 0.000 7.000 0.000 0.000 + dihedral_coeff @dihedral:type5_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type7_unk_7acfc opls 1.241 3.353 -0.286 0.000 + dihedral_coeff @dihedral:type8_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type10_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type11_unk_7acfc opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type12_unk_7acfc opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type13_unk_7acfc opls 1.241 3.353 -0.286 0.000 + dihedral_coeff @dihedral:type14_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type15_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type16_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type17_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type18_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type19_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type20_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type21_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type22_unk_7acfc opls 0.000 7.000 0.000 0.000 + dihedral_coeff @dihedral:type23_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type24_unk_7acfc opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type25_unk_7acfc opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type26_unk_7acfc opls 0.000 7.000 0.000 0.000 + dihedral_coeff @dihedral:type27_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type28_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type29_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type30_unk_7acfc opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type31_unk_7acfc opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type32_unk_7acfc opls 0.000 7.000 0.000 0.000 + dihedral_coeff @dihedral:type33_unk_7acfc opls 0.000 7.000 0.000 0.000 + dihedral_coeff @dihedral:type34_unk_7acfc opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type35_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type36_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type37_unk_7acfc opls 1.241 3.353 -0.286 0.000 + dihedral_coeff @dihedral:type38_unk_7acfc opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type39_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type40_unk_7acfc opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type41_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type42_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type43_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type44_unk_7acfc opls 0.000 7.000 0.000 0.000 + dihedral_coeff @dihedral:type45_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type46_unk_7acfc opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type47_unk_7acfc opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type48_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type49_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type50_unk_7acfc opls 0.000 0.000 -0.372 0.000 + dihedral_coeff @dihedral:type51_unk_7acfc opls 0.000 7.000 0.000 0.000 + dihedral_coeff @dihedral:type52_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type53_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type54_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type55_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type56_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type57_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type58_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type59_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type60_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type61_unk_7acfc opls 0.000 7.000 0.000 0.000 + dihedral_coeff @dihedral:type62_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type63_unk_7acfc opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type64_unk_7acfc opls 0.000 7.250 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_7acfc 2.500 -1 2 + improper_coeff @improper:type2_unk_7acfc 10.500 -1 2 + improper_coeff @improper:type3_unk_7acfc 2.500 -1 2 + improper_coeff @improper:type4_unk_7acfc 2.500 -1 2 + improper_coeff @improper:type5_unk_7acfc 10.500 -1 2 + improper_coeff @improper:type6_unk_7acfc 2.500 -1 2 + improper_coeff @improper:type7_unk_7acfc 2.500 -1 2 + improper_coeff @improper:type8_unk_7acfc 2.500 -1 2 + improper_coeff @improper:type9_unk_7acfc 2.500 -1 2 + improper_coeff @improper:type10_unk_7acfc 2.500 -1 2 + improper_coeff @improper:type11_unk_7acfc 2.500 -1 2 + improper_coeff @improper:type12_unk_7acfc 2.500 -1 2 + improper_coeff @improper:type13_unk_7acfc 2.500 -1 2 + improper_coeff @improper:type14_unk_7acfc 2.500 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_7acfc 12.011 + @atom:type2_c_unk_7acfc 12.011 + @atom:type3_c_unk_7acfc 12.011 + @atom:type4_c_unk_7acfc 12.011 + @atom:type5_c_unk_7acfc 12.011 + @atom:type6_c_unk_7acfc 12.011 + @atom:type7_c_unk_7acfc 12.011 + @atom:type8_o_unk_7acfc 15.999 + @atom:type9_c_unk_7acfc 12.011 + @atom:type10_c_unk_7acfc 12.011 + @atom:type11_c_unk_7acfc 12.011 + @atom:type12_c_unk_7acfc 12.011 + @atom:type13_c_unk_7acfc 12.011 + @atom:type14_c_unk_7acfc 12.011 + @atom:type15_c_unk_7acfc 12.011 + @atom:type16_o_unk_7acfc 15.999 + @atom:type17_h_unk_7acfc 1.008 + @atom:type18_h_unk_7acfc 1.008 + @atom:type19_h_unk_7acfc 1.008 + @atom:type20_h_unk_7acfc 1.008 + @atom:type21_h_unk_7acfc 1.008 + @atom:type22_h_unk_7acfc 1.008 + @atom:type23_h_unk_7acfc 1.008 + @atom:type24_h_unk_7acfc 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_7acfc -0.13390000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_7acfc -0.13460000 -0.395 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_7acfc -0.09470000 -1.093 1.00000 1.20906 + $atom:id4 $mol:m1 @atom:type4_c_unk_7acfc -0.12160000 -0.393 1.00000 2.42297 + $atom:id5 $mol:m1 @atom:type5_c_unk_7acfc -0.12090000 1.001 1.00000 2.41945 + $atom:id6 $mol:m1 @atom:type6_c_unk_7acfc -0.09550000 1.697 1.00000 1.20916 + $atom:id7 $mol:m1 @atom:type7_c_unk_7acfc 0.40790000 1.751 0.99839 3.69030 + $atom:id8 $mol:m1 @atom:type8_o_unk_7acfc -0.38920000 2.977 0.99973 3.68578 + $atom:id9 $mol:m1 @atom:type9_c_unk_7acfc -0.12120000 1.006 0.99352 4.96380 + $atom:id10 $mol:m1 @atom:type10_c_unk_7acfc -0.09510000 1.710 0.99043 6.17502 + $atom:id11 $mol:m1 @atom:type11_c_unk_7acfc -0.13410000 1.014 0.98429 7.38509 + $atom:id12 $mol:m1 @atom:type12_c_unk_7acfc -0.13360000 -0.380 0.98125 7.38678 + $atom:id13 $mol:m1 @atom:type13_c_unk_7acfc -0.09530000 -1.080 0.98434 6.17849 + $atom:id14 $mol:m1 @atom:type14_c_unk_7acfc -0.12070000 -0.388 0.99049 4.96554 + $atom:id15 $mol:m1 @atom:type15_c_unk_7acfc 0.40920000 -1.140 0.99838 3.69790 + $atom:id16 $mol:m1 @atom:type16_o_unk_7acfc -0.38860000 -2.365 1.00219 3.69935 + $atom:id17 $mol:m1 @atom:type17_h_unk_7acfc 0.16010000 1.545 1.00119 -0.94134 + $atom:id18 $mol:m1 @atom:type18_h_unk_7acfc 0.16000000 -0.938 0.99881 -0.94255 + $atom:id19 $mol:m1 @atom:type19_h_unk_7acfc 0.18030000 -2.182 1.00120 1.20028 + $atom:id20 $mol:m1 @atom:type20_h_unk_7acfc 0.18030000 2.785 0.99880 1.20163 + $atom:id21 $mol:m1 @atom:type21_h_unk_7acfc 0.18080000 2.798 0.99160 6.17724 + $atom:id22 $mol:m1 @atom:type22_h_unk_7acfc 0.16020000 1.563 0.98070 8.32433 + $atom:id23 $mol:m1 @atom:type23_h_unk_7acfc 0.16010000 -0.922 0.97765 8.32995 + $atom:id24 $mol:m1 @atom:type24_h_unk_7acfc 0.18010000 -2.169 0.98073 6.18859 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_7acfc $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_7acfc $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_7acfc $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_7acfc $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_7acfc $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_7acfc $atom:id7 $atom:id5 + $bond:id7 @bond:type7_unk_7acfc $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_7acfc $atom:id9 $atom:id7 + $bond:id9 @bond:type9_unk_7acfc $atom:id10 $atom:id9 + $bond:id10 @bond:type10_unk_7acfc $atom:id11 $atom:id10 + $bond:id11 @bond:type11_unk_7acfc $atom:id12 $atom:id11 + $bond:id12 @bond:type12_unk_7acfc $atom:id13 $atom:id12 + $bond:id13 @bond:type13_unk_7acfc $atom:id14 $atom:id9 + $bond:id14 @bond:type14_unk_7acfc $atom:id15 $atom:id4 + $bond:id15 @bond:type15_unk_7acfc $atom:id16 $atom:id15 + $bond:id16 @bond:type16_unk_7acfc $atom:id17 $atom:id1 + $bond:id17 @bond:type17_unk_7acfc $atom:id18 $atom:id2 + $bond:id18 @bond:type18_unk_7acfc $atom:id19 $atom:id3 + $bond:id19 @bond:type19_unk_7acfc $atom:id20 $atom:id6 + $bond:id20 @bond:type20_unk_7acfc $atom:id21 $atom:id10 + $bond:id21 @bond:type21_unk_7acfc $atom:id22 $atom:id11 + $bond:id22 @bond:type22_unk_7acfc $atom:id23 $atom:id12 + $bond:id23 @bond:type23_unk_7acfc $atom:id24 $atom:id13 + $bond:id24 @bond:type24_unk_7acfc $atom:id6 $atom:id5 + $bond:id25 @bond:type25_unk_7acfc $atom:id14 $atom:id13 + $bond:id26 @bond:type26_unk_7acfc $atom:id15 $atom:id14 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_7acfc $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_7acfc $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_7acfc $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_7acfc $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_7acfc $atom:id4 $atom:id5 $atom:id7 + $angle:id6 @angle:type6_unk_7acfc $atom:id5 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_7acfc $atom:id5 $atom:id7 $atom:id9 + $angle:id8 @angle:type8_unk_7acfc $atom:id7 $atom:id9 $atom:id10 + $angle:id9 @angle:type9_unk_7acfc $atom:id9 $atom:id10 $atom:id11 + $angle:id10 @angle:type10_unk_7acfc $atom:id10 $atom:id11 $atom:id12 + $angle:id11 @angle:type11_unk_7acfc $atom:id11 $atom:id12 $atom:id13 + $angle:id12 @angle:type12_unk_7acfc $atom:id7 $atom:id9 $atom:id14 + $angle:id13 @angle:type13_unk_7acfc $atom:id3 $atom:id4 $atom:id15 + $angle:id14 @angle:type14_unk_7acfc $atom:id4 $atom:id15 $atom:id16 + $angle:id15 @angle:type15_unk_7acfc $atom:id2 $atom:id1 $atom:id17 + $angle:id16 @angle:type16_unk_7acfc $atom:id1 $atom:id2 $atom:id18 + $angle:id17 @angle:type17_unk_7acfc $atom:id2 $atom:id3 $atom:id19 + $angle:id18 @angle:type18_unk_7acfc $atom:id1 $atom:id6 $atom:id20 + $angle:id19 @angle:type19_unk_7acfc $atom:id9 $atom:id10 $atom:id21 + $angle:id20 @angle:type20_unk_7acfc $atom:id10 $atom:id11 $atom:id22 + $angle:id21 @angle:type21_unk_7acfc $atom:id11 $atom:id12 $atom:id23 + $angle:id22 @angle:type22_unk_7acfc $atom:id12 $atom:id13 $atom:id24 + $angle:id23 @angle:type23_unk_7acfc $atom:id10 $atom:id9 $atom:id14 + $angle:id24 @angle:type24_unk_7acfc $atom:id3 $atom:id2 $atom:id18 + $angle:id25 @angle:type25_unk_7acfc $atom:id4 $atom:id5 $atom:id6 + $angle:id26 @angle:type26_unk_7acfc $atom:id13 $atom:id14 $atom:id15 + $angle:id27 @angle:type27_unk_7acfc $atom:id5 $atom:id6 $atom:id20 + $angle:id28 @angle:type28_unk_7acfc $atom:id14 $atom:id13 $atom:id24 + $angle:id29 @angle:type29_unk_7acfc $atom:id4 $atom:id3 $atom:id19 + $angle:id30 @angle:type30_unk_7acfc $atom:id8 $atom:id7 $atom:id9 + $angle:id31 @angle:type31_unk_7acfc $atom:id13 $atom:id12 $atom:id23 + $angle:id32 @angle:type32_unk_7acfc $atom:id12 $atom:id11 $atom:id22 + $angle:id33 @angle:type33_unk_7acfc $atom:id9 $atom:id14 $atom:id15 + $angle:id34 @angle:type34_unk_7acfc $atom:id12 $atom:id13 $atom:id14 + $angle:id35 @angle:type35_unk_7acfc $atom:id6 $atom:id5 $atom:id7 + $angle:id36 @angle:type36_unk_7acfc $atom:id5 $atom:id4 $atom:id15 + $angle:id37 @angle:type37_unk_7acfc $atom:id9 $atom:id14 $atom:id13 + $angle:id38 @angle:type38_unk_7acfc $atom:id14 $atom:id15 $atom:id16 + $angle:id39 @angle:type39_unk_7acfc $atom:id6 $atom:id1 $atom:id17 + $angle:id40 @angle:type40_unk_7acfc $atom:id1 $atom:id6 $atom:id5 + $angle:id41 @angle:type41_unk_7acfc $atom:id11 $atom:id10 $atom:id21 + $angle:id42 @angle:type42_unk_7acfc $atom:id4 $atom:id15 $atom:id14 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_7acfc $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_7acfc $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_7acfc $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_7acfc $atom:id8 $atom:id7 $atom:id5 $atom:id4 + $dihedral:id5 @dihedral:type5_unk_7acfc $atom:id10 $atom:id9 $atom:id7 $atom:id5 + $dihedral:id6 @dihedral:type6_unk_7acfc $atom:id11 $atom:id10 $atom:id9 $atom:id7 + $dihedral:id7 @dihedral:type7_unk_7acfc $atom:id12 $atom:id11 $atom:id10 $atom:id9 + $dihedral:id8 @dihedral:type8_unk_7acfc $atom:id13 $atom:id12 $atom:id11 $atom:id10 + $dihedral:id9 @dihedral:type9_unk_7acfc $atom:id23 $atom:id12 $atom:id13 $atom:id14 + $dihedral:id10 @dihedral:type10_unk_7acfc $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id11 @dihedral:type11_unk_7acfc $atom:id20 $atom:id6 $atom:id1 $atom:id2 + $dihedral:id12 @dihedral:type12_unk_7acfc $atom:id19 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id13 @dihedral:type13_unk_7acfc $atom:id5 $atom:id6 $atom:id1 $atom:id2 + $dihedral:id14 @dihedral:type14_unk_7acfc $atom:id7 $atom:id5 $atom:id6 $atom:id1 + $dihedral:id15 @dihedral:type15_unk_7acfc $atom:id22 $atom:id11 $atom:id10 $atom:id9 + $dihedral:id16 @dihedral:type16_unk_7acfc $atom:id19 $atom:id3 $atom:id2 $atom:id18 + $dihedral:id17 @dihedral:type17_unk_7acfc $atom:id20 $atom:id6 $atom:id1 $atom:id17 + $dihedral:id18 @dihedral:type18_unk_7acfc $atom:id14 $atom:id9 $atom:id10 $atom:id11 + $dihedral:id19 @dihedral:type19_unk_7acfc $atom:id13 $atom:id14 $atom:id9 $atom:id10 + $dihedral:id20 @dihedral:type20_unk_7acfc $atom:id18 $atom:id2 $atom:id1 $atom:id17 + $dihedral:id21 @dihedral:type21_unk_7acfc $atom:id24 $atom:id13 $atom:id12 $atom:id23 + $dihedral:id22 @dihedral:type22_unk_7acfc $atom:id16 $atom:id15 $atom:id14 $atom:id9 + $dihedral:id23 @dihedral:type23_unk_7acfc $atom:id9 $atom:id7 $atom:id5 $atom:id4 + $dihedral:id24 @dihedral:type24_unk_7acfc $atom:id19 $atom:id3 $atom:id4 $atom:id15 + $dihedral:id25 @dihedral:type25_unk_7acfc $atom:id24 $atom:id13 $atom:id12 $atom:id11 + $dihedral:id26 @dihedral:type26_unk_7acfc $atom:id8 $atom:id7 $atom:id5 $atom:id6 + $dihedral:id27 @dihedral:type27_unk_7acfc $atom:id18 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id28 @dihedral:type28_unk_7acfc $atom:id22 $atom:id11 $atom:id10 $atom:id21 + $dihedral:id29 @dihedral:type29_unk_7acfc $atom:id7 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id30 @dihedral:type30_unk_7acfc $atom:id20 $atom:id6 $atom:id5 $atom:id7 + $dihedral:id31 @dihedral:type31_unk_7acfc $atom:id21 $atom:id10 $atom:id9 $atom:id7 + $dihedral:id32 @dihedral:type32_unk_7acfc $atom:id16 $atom:id15 $atom:id14 $atom:id13 + $dihedral:id33 @dihedral:type33_unk_7acfc $atom:id14 $atom:id9 $atom:id7 $atom:id8 + $dihedral:id34 @dihedral:type34_unk_7acfc $atom:id24 $atom:id13 $atom:id14 $atom:id15 + $dihedral:id35 @dihedral:type35_unk_7acfc $atom:id12 $atom:id13 $atom:id14 $atom:id9 + $dihedral:id36 @dihedral:type36_unk_7acfc $atom:id14 $atom:id9 $atom:id7 $atom:id5 + $dihedral:id37 @dihedral:type37_unk_7acfc $atom:id14 $atom:id13 $atom:id12 $atom:id11 + $dihedral:id38 @dihedral:type38_unk_7acfc $atom:id19 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id39 @dihedral:type39_unk_7acfc $atom:id15 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id40 @dihedral:type40_unk_7acfc $atom:id21 $atom:id10 $atom:id9 $atom:id14 + $dihedral:id41 @dihedral:type41_unk_7acfc $atom:id14 $atom:id15 $atom:id4 $atom:id3 + $dihedral:id42 @dihedral:type42_unk_7acfc $atom:id18 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id43 @dihedral:type43_unk_7acfc $atom:id14 $atom:id15 $atom:id4 $atom:id5 + $dihedral:id44 @dihedral:type44_unk_7acfc $atom:id16 $atom:id15 $atom:id4 $atom:id3 + $dihedral:id45 @dihedral:type45_unk_7acfc $atom:id17 $atom:id1 $atom:id6 $atom:id5 + $dihedral:id46 @dihedral:type46_unk_7acfc $atom:id24 $atom:id13 $atom:id14 $atom:id9 + $dihedral:id47 @dihedral:type47_unk_7acfc $atom:id21 $atom:id10 $atom:id11 $atom:id12 + $dihedral:id48 @dihedral:type48_unk_7acfc $atom:id22 $atom:id11 $atom:id12 $atom:id13 + $dihedral:id49 @dihedral:type49_unk_7acfc $atom:id9 $atom:id14 $atom:id15 $atom:id4 + $dihedral:id50 @dihedral:type50_unk_7acfc $atom:id20 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id51 @dihedral:type51_unk_7acfc $atom:id16 $atom:id15 $atom:id4 $atom:id5 + $dihedral:id52 @dihedral:type52_unk_7acfc $atom:id23 $atom:id12 $atom:id11 $atom:id22 + $dihedral:id53 @dihedral:type53_unk_7acfc $atom:id13 $atom:id14 $atom:id9 $atom:id7 + $dihedral:id54 @dihedral:type54_unk_7acfc $atom:id4 $atom:id5 $atom:id6 $atom:id1 + $dihedral:id55 @dihedral:type55_unk_7acfc $atom:id15 $atom:id14 $atom:id13 $atom:id12 + $dihedral:id56 @dihedral:type56_unk_7acfc $atom:id13 $atom:id14 $atom:id15 $atom:id4 + $dihedral:id57 @dihedral:type57_unk_7acfc $atom:id23 $atom:id12 $atom:id11 $atom:id10 + $dihedral:id58 @dihedral:type58_unk_7acfc $atom:id9 $atom:id7 $atom:id5 $atom:id6 + $dihedral:id59 @dihedral:type59_unk_7acfc $atom:id15 $atom:id14 $atom:id9 $atom:id10 + $dihedral:id60 @dihedral:type60_unk_7acfc $atom:id15 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id61 @dihedral:type61_unk_7acfc $atom:id10 $atom:id9 $atom:id7 $atom:id8 + $dihedral:id62 @dihedral:type62_unk_7acfc $atom:id15 $atom:id14 $atom:id9 $atom:id7 + $dihedral:id63 @dihedral:type63_unk_7acfc $atom:id17 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id64 @dihedral:type64_unk_7acfc $atom:id15 $atom:id4 $atom:id5 $atom:id7 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_7acfc $atom:id5 $atom:id4 $atom:id6 $atom:id7 + $improper:id2 @improper:type2_unk_7acfc $atom:id7 $atom:id9 $atom:id5 $atom:id8 + $improper:id3 @improper:type3_unk_7acfc $atom:id9 $atom:id10 $atom:id14 $atom:id7 + $improper:id4 @improper:type4_unk_7acfc $atom:id4 $atom:id3 $atom:id5 $atom:id15 + $improper:id5 @improper:type5_unk_7acfc $atom:id15 $atom:id4 $atom:id14 $atom:id16 + $improper:id6 @improper:type6_unk_7acfc $atom:id1 $atom:id17 $atom:id6 $atom:id2 + $improper:id7 @improper:type7_unk_7acfc $atom:id2 $atom:id1 $atom:id18 $atom:id3 + $improper:id8 @improper:type8_unk_7acfc $atom:id3 $atom:id2 $atom:id19 $atom:id4 + $improper:id9 @improper:type9_unk_7acfc $atom:id6 $atom:id1 $atom:id20 $atom:id5 + $improper:id10 @improper:type10_unk_7acfc $atom:id10 $atom:id9 $atom:id11 $atom:id21 + $improper:id11 @improper:type11_unk_7acfc $atom:id11 $atom:id10 $atom:id12 $atom:id22 + $improper:id12 @improper:type12_unk_7acfc $atom:id12 $atom:id11 $atom:id13 $atom:id23 + $improper:id13 @improper:type13_unk_7acfc $atom:id13 $atom:id12 $atom:id14 $atom:id24 + $improper:id14 @improper:type14_unk_7acfc $atom:id14 $atom:id9 $atom:id13 $atom:id15 + } +} # end of "C14H8O2 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C14H8O2.pdb b/electrolytes/ff/C14H8O2.pdb new file mode 100644 index 0000000..be18e87 --- /dev/null +++ b/electrolytes/ff/C14H8O2.pdb @@ -0,0 +1,53 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.395 1.000 0.000 +ATOM 3 C02 UNK 1 -1.093 1.000 1.209 +ATOM 4 C03 UNK 1 -0.393 1.000 2.423 +ATOM 5 C04 UNK 1 1.001 1.000 2.419 +ATOM 6 C05 UNK 1 1.697 1.000 1.209 +ATOM 7 C06 UNK 1 1.751 0.998 3.690 +ATOM 8 O07 UNK 1 2.977 1.000 3.686 +ATOM 9 C08 UNK 1 1.006 0.994 4.964 +ATOM 10 C09 UNK 1 1.710 0.990 6.175 +ATOM 11 C0A UNK 1 1.014 0.984 7.385 +ATOM 12 C0B UNK 1 -0.380 0.981 7.387 +ATOM 13 C0C UNK 1 -1.080 0.984 6.178 +ATOM 14 C0D UNK 1 -0.388 0.990 4.966 +ATOM 15 C0E UNK 1 -1.140 0.998 3.698 +ATOM 16 O0F UNK 1 -2.365 1.002 3.699 +ATOM 17 H0G UNK 1 1.545 1.001 -0.941 +ATOM 18 H0H UNK 1 -0.938 0.999 -0.943 +ATOM 19 H0I UNK 1 -2.182 1.001 1.200 +ATOM 20 H0J UNK 1 2.785 0.999 1.202 +ATOM 21 H0K UNK 1 2.798 0.992 6.177 +ATOM 22 H0M UNK 1 1.563 0.981 8.324 +ATOM 23 H0N UNK 1 -0.922 0.978 8.330 +ATOM 24 H0O UNK 1 -2.169 0.981 6.189 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 1 6 +CONECT 5 7 +CONECT 7 8 +CONECT 7 9 +CONECT 9 10 +CONECT 10 11 +CONECT 11 12 +CONECT 12 13 +CONECT 9 14 +CONECT 4 15 +CONECT 15 16 +CONECT 1 17 +CONECT 2 18 +CONECT 3 19 +CONECT 6 20 +CONECT 10 21 +CONECT 11 22 +CONECT 12 23 +CONECT 13 24 +CONECT 5 6 +CONECT 13 14 +CONECT 14 15 +END \ No newline at end of file diff --git a/electrolytes/ff/C16H36P+.lt b/electrolytes/ff/C16H36P+.lt new file mode 100644 index 0000000..a7413b5 --- /dev/null +++ b/electrolytes/ff/C16H36P+.lt @@ -0,0 +1,853 @@ +C16H36P+ inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_a0d2a @atom:type1_c_unk_a0d2a 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_a0d2a @atom:type2_c_unk_a0d2a 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_a0d2a @atom:type3_c_unk_a0d2a 0.066 3.5000000 + pair_coeff @atom:type4_c_unk_a0d2a @atom:type4_c_unk_a0d2a 0.066 3.5000000 + pair_coeff @atom:type5_p_unk_a0d2a @atom:type5_p_unk_a0d2a 0.200 3.7400000 + pair_coeff @atom:type6_c_unk_a0d2a @atom:type6_c_unk_a0d2a 0.066 3.5000000 + pair_coeff @atom:type7_c_unk_a0d2a @atom:type7_c_unk_a0d2a 0.066 3.5000000 + pair_coeff @atom:type8_c_unk_a0d2a @atom:type8_c_unk_a0d2a 0.066 3.5000000 + pair_coeff @atom:type9_c_unk_a0d2a @atom:type9_c_unk_a0d2a 0.066 3.5000000 + pair_coeff @atom:type10_c_unk_a0d2a @atom:type10_c_unk_a0d2a 0.066 3.5000000 + pair_coeff @atom:type11_c_unk_a0d2a @atom:type11_c_unk_a0d2a 0.066 3.5000000 + pair_coeff @atom:type12_c_unk_a0d2a @atom:type12_c_unk_a0d2a 0.066 3.5000000 + pair_coeff @atom:type13_c_unk_a0d2a @atom:type13_c_unk_a0d2a 0.066 3.5000000 + pair_coeff @atom:type14_c_unk_a0d2a @atom:type14_c_unk_a0d2a 0.066 3.5000000 + pair_coeff @atom:type15_c_unk_a0d2a @atom:type15_c_unk_a0d2a 0.066 3.5000000 + pair_coeff @atom:type16_c_unk_a0d2a @atom:type16_c_unk_a0d2a 0.066 3.5000000 + pair_coeff @atom:type17_c_unk_a0d2a @atom:type17_c_unk_a0d2a 0.066 3.5000000 + pair_coeff @atom:type18_h_unk_a0d2a @atom:type18_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type19_h_unk_a0d2a @atom:type19_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type20_h_unk_a0d2a @atom:type20_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type21_h_unk_a0d2a @atom:type21_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type22_h_unk_a0d2a @atom:type22_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type23_h_unk_a0d2a @atom:type23_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type24_h_unk_a0d2a @atom:type24_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type25_h_unk_a0d2a @atom:type25_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type26_h_unk_a0d2a @atom:type26_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type27_h_unk_a0d2a @atom:type27_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type28_h_unk_a0d2a @atom:type28_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type29_h_unk_a0d2a @atom:type29_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type30_h_unk_a0d2a @atom:type30_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type31_h_unk_a0d2a @atom:type31_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type32_h_unk_a0d2a @atom:type32_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type33_h_unk_a0d2a @atom:type33_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type34_h_unk_a0d2a @atom:type34_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type35_h_unk_a0d2a @atom:type35_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type36_h_unk_a0d2a @atom:type36_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type37_h_unk_a0d2a @atom:type37_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type38_h_unk_a0d2a @atom:type38_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type39_h_unk_a0d2a @atom:type39_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type40_h_unk_a0d2a @atom:type40_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type41_h_unk_a0d2a @atom:type41_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type42_h_unk_a0d2a @atom:type42_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type43_h_unk_a0d2a @atom:type43_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type44_h_unk_a0d2a @atom:type44_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type45_h_unk_a0d2a @atom:type45_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type46_h_unk_a0d2a @atom:type46_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type47_h_unk_a0d2a @atom:type47_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type48_h_unk_a0d2a @atom:type48_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type49_h_unk_a0d2a @atom:type49_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type50_h_unk_a0d2a @atom:type50_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type51_h_unk_a0d2a @atom:type51_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type52_h_unk_a0d2a @atom:type52_h_unk_a0d2a 0.030 2.5000000 + pair_coeff @atom:type53_h_unk_a0d2a @atom:type53_h_unk_a0d2a 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_a0d2a 268.0000 1.5290 + bond_coeff @bond:type2_unk_a0d2a 268.0000 1.5290 + bond_coeff @bond:type3_unk_a0d2a 268.0000 1.5290 + bond_coeff @bond:type4_unk_a0d2a 212.0000 1.8200 + bond_coeff @bond:type5_unk_a0d2a 212.0000 1.8200 + bond_coeff @bond:type6_unk_a0d2a 268.0000 1.5290 + bond_coeff @bond:type7_unk_a0d2a 268.0000 1.5290 + bond_coeff @bond:type8_unk_a0d2a 268.0000 1.5290 + bond_coeff @bond:type9_unk_a0d2a 212.0000 1.8200 + bond_coeff @bond:type10_unk_a0d2a 268.0000 1.5290 + bond_coeff @bond:type11_unk_a0d2a 268.0000 1.5290 + bond_coeff @bond:type12_unk_a0d2a 268.0000 1.5290 + bond_coeff @bond:type13_unk_a0d2a 212.0000 1.8200 + bond_coeff @bond:type14_unk_a0d2a 268.0000 1.5290 + bond_coeff @bond:type15_unk_a0d2a 268.0000 1.5290 + bond_coeff @bond:type16_unk_a0d2a 268.0000 1.5290 + bond_coeff @bond:type17_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type18_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type19_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type20_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type21_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type22_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type23_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type24_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type25_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type26_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type27_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type28_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type29_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type30_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type31_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type32_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type33_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type34_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type35_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type36_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type37_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type38_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type39_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type40_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type41_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type42_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type43_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type44_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type45_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type46_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type47_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type48_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type49_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type50_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type51_unk_a0d2a 340.0000 1.0900 + bond_coeff @bond:type52_unk_a0d2a 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_a0d2a 58.350 112.700 + angle_coeff @angle:type2_unk_a0d2a 58.350 112.700 + angle_coeff @angle:type3_unk_a0d2a 43.000 109.500 + angle_coeff @angle:type4_unk_a0d2a 45.000 109.500 + angle_coeff @angle:type5_unk_a0d2a 43.000 109.500 + angle_coeff @angle:type6_unk_a0d2a 58.350 112.700 + angle_coeff @angle:type7_unk_a0d2a 58.350 112.700 + angle_coeff @angle:type8_unk_a0d2a 45.000 109.500 + angle_coeff @angle:type9_unk_a0d2a 43.000 109.500 + angle_coeff @angle:type10_unk_a0d2a 58.350 112.700 + angle_coeff @angle:type11_unk_a0d2a 58.350 112.700 + angle_coeff @angle:type12_unk_a0d2a 45.000 109.500 + angle_coeff @angle:type13_unk_a0d2a 43.000 109.500 + angle_coeff @angle:type14_unk_a0d2a 58.350 112.700 + angle_coeff @angle:type15_unk_a0d2a 58.350 112.700 + angle_coeff @angle:type16_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type17_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type18_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type19_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type20_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type21_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type22_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type23_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type24_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type25_unk_a0d2a 41.000 109.500 + angle_coeff @angle:type26_unk_a0d2a 41.000 109.500 + angle_coeff @angle:type27_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type28_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type29_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type30_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type31_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type32_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type33_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type34_unk_a0d2a 41.000 109.500 + angle_coeff @angle:type35_unk_a0d2a 41.000 109.500 + angle_coeff @angle:type36_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type37_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type38_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type39_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type40_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type41_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type42_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type43_unk_a0d2a 41.000 109.500 + angle_coeff @angle:type44_unk_a0d2a 41.000 109.500 + angle_coeff @angle:type45_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type46_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type47_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type48_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type49_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type50_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type51_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type52_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type53_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type54_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type55_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type56_unk_a0d2a 45.000 109.500 + angle_coeff @angle:type57_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type58_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type59_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type60_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type61_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type62_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type63_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type64_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type65_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type66_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type67_unk_a0d2a 45.000 109.500 + angle_coeff @angle:type68_unk_a0d2a 41.000 109.500 + angle_coeff @angle:type69_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type70_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type71_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type72_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type73_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type74_unk_a0d2a 41.000 109.500 + angle_coeff @angle:type75_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type76_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type77_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type78_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type79_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type80_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type81_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type82_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type83_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type84_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type85_unk_a0d2a 45.000 109.500 + angle_coeff @angle:type86_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type87_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type88_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type89_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type90_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type91_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type92_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type93_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type94_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type95_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type96_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type97_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type98_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type99_unk_a0d2a 33.000 107.800 + angle_coeff @angle:type100_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type101_unk_a0d2a 37.500 110.700 + angle_coeff @angle:type102_unk_a0d2a 37.500 110.700 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_a0d2a opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type2_unk_a0d2a opls 1.711 -0.500 0.663 0.000 + dihedral_coeff @dihedral:type3_unk_a0d2a opls 1.000 -0.500 0.500 0.000 + dihedral_coeff @dihedral:type4_unk_a0d2a opls 1.000 -0.500 0.500 0.000 + dihedral_coeff @dihedral:type5_unk_a0d2a opls 1.711 -0.500 0.663 0.000 + dihedral_coeff @dihedral:type6_unk_a0d2a opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type7_unk_a0d2a opls 1.000 -0.500 0.500 0.000 + dihedral_coeff @dihedral:type8_unk_a0d2a opls 1.711 -0.500 0.663 0.000 + dihedral_coeff @dihedral:type9_unk_a0d2a opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type10_unk_a0d2a opls 1.000 -0.500 0.500 0.000 + dihedral_coeff @dihedral:type11_unk_a0d2a opls 1.711 -0.500 0.663 0.000 + dihedral_coeff @dihedral:type12_unk_a0d2a opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type13_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type15_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type16_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type17_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type18_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type19_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type20_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type21_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type22_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type23_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type24_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type25_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type26_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type27_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type28_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type29_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type30_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type31_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type32_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type33_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type34_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type35_unk_a0d2a opls 1.000 -0.500 0.500 0.000 + dihedral_coeff @dihedral:type36_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type37_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type38_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type39_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type40_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type41_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type42_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type43_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type44_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type45_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type46_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type47_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type48_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type49_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type50_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type51_unk_a0d2a opls 1.000 -0.500 0.500 0.000 + dihedral_coeff @dihedral:type52_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type53_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type54_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type55_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type56_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type57_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type58_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type59_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type60_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type61_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type62_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type63_unk_a0d2a opls 1.000 -0.500 0.500 0.000 + dihedral_coeff @dihedral:type64_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type65_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type66_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type67_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type68_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type69_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type70_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type71_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type72_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type73_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type74_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type75_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type76_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type77_unk_a0d2a opls 1.000 -0.500 0.500 0.000 + dihedral_coeff @dihedral:type78_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type79_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type80_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type81_unk_a0d2a opls 1.000 -0.500 0.500 0.000 + dihedral_coeff @dihedral:type82_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type83_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type84_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type85_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type86_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type87_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type88_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type89_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type90_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type91_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type92_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type93_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type94_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type95_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type96_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type97_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type98_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type99_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type100_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type101_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type102_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type103_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type104_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type105_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type106_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type107_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type108_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type109_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type110_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type111_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type112_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type113_unk_a0d2a opls 1.000 -0.500 0.500 0.000 + dihedral_coeff @dihedral:type114_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type115_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type116_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type117_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type118_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type119_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type120_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type121_unk_a0d2a opls 1.000 -0.500 0.500 0.000 + dihedral_coeff @dihedral:type122_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type123_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type124_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type125_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type126_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type127_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type128_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type129_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type130_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type131_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type132_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type133_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type134_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type135_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type136_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type137_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type138_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type139_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type140_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type141_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type142_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type143_unk_a0d2a opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type144_unk_a0d2a opls 1.000 -0.500 0.500 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type2_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type3_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type4_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type5_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type6_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type7_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type8_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type9_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type10_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type11_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type12_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type13_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type14_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type15_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type16_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type17_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type18_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type19_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type20_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type21_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type22_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type23_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type24_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type25_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type26_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type27_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type28_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type29_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type30_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type31_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type32_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type33_unk_a0d2a 0.000 -1 2 + improper_coeff @improper:type34_unk_a0d2a 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_a0d2a 12.011 + @atom:type2_c_unk_a0d2a 12.011 + @atom:type3_c_unk_a0d2a 12.011 + @atom:type4_c_unk_a0d2a 12.011 + @atom:type5_p_unk_a0d2a 30.974 + @atom:type6_c_unk_a0d2a 12.011 + @atom:type7_c_unk_a0d2a 12.011 + @atom:type8_c_unk_a0d2a 12.011 + @atom:type9_c_unk_a0d2a 12.011 + @atom:type10_c_unk_a0d2a 12.011 + @atom:type11_c_unk_a0d2a 12.011 + @atom:type12_c_unk_a0d2a 12.011 + @atom:type13_c_unk_a0d2a 12.011 + @atom:type14_c_unk_a0d2a 12.011 + @atom:type15_c_unk_a0d2a 12.011 + @atom:type16_c_unk_a0d2a 12.011 + @atom:type17_c_unk_a0d2a 12.011 + @atom:type18_h_unk_a0d2a 1.008 + @atom:type19_h_unk_a0d2a 1.008 + @atom:type20_h_unk_a0d2a 1.008 + @atom:type21_h_unk_a0d2a 1.008 + @atom:type22_h_unk_a0d2a 1.008 + @atom:type23_h_unk_a0d2a 1.008 + @atom:type24_h_unk_a0d2a 1.008 + @atom:type25_h_unk_a0d2a 1.008 + @atom:type26_h_unk_a0d2a 1.008 + @atom:type27_h_unk_a0d2a 1.008 + @atom:type28_h_unk_a0d2a 1.008 + @atom:type29_h_unk_a0d2a 1.008 + @atom:type30_h_unk_a0d2a 1.008 + @atom:type31_h_unk_a0d2a 1.008 + @atom:type32_h_unk_a0d2a 1.008 + @atom:type33_h_unk_a0d2a 1.008 + @atom:type34_h_unk_a0d2a 1.008 + @atom:type35_h_unk_a0d2a 1.008 + @atom:type36_h_unk_a0d2a 1.008 + @atom:type37_h_unk_a0d2a 1.008 + @atom:type38_h_unk_a0d2a 1.008 + @atom:type39_h_unk_a0d2a 1.008 + @atom:type40_h_unk_a0d2a 1.008 + @atom:type41_h_unk_a0d2a 1.008 + @atom:type42_h_unk_a0d2a 1.008 + @atom:type43_h_unk_a0d2a 1.008 + @atom:type44_h_unk_a0d2a 1.008 + @atom:type45_h_unk_a0d2a 1.008 + @atom:type46_h_unk_a0d2a 1.008 + @atom:type47_h_unk_a0d2a 1.008 + @atom:type48_h_unk_a0d2a 1.008 + @atom:type49_h_unk_a0d2a 1.008 + @atom:type50_h_unk_a0d2a 1.008 + @atom:type51_h_unk_a0d2a 1.008 + @atom:type52_h_unk_a0d2a 1.008 + @atom:type53_h_unk_a0d2a 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_a0d2a -0.21490000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_a0d2a -0.15200000 -0.530 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_a0d2a -0.13910000 -1.039 1.00000 1.43172 + $atom:id4 $mol:m1 @atom:type4_c_unk_a0d2a -0.74390000 -2.540 0.77578 1.57086 + $atom:id5 $mol:m1 @atom:type5_p_unk_a0d2a 2.35630000 -3.151 0.66817 3.24277 + $atom:id6 $mol:m1 @atom:type6_c_unk_a0d2a -0.74560000 -2.543 -0.76547 4.11871 + $atom:id7 $mol:m1 @atom:type7_c_unk_a0d2a -0.13880000 -1.037 -0.85079 4.31529 + $atom:id8 $mol:m1 @atom:type8_c_unk_a0d2a -0.15050000 -0.564 -2.09098 5.06580 + $atom:id9 $mol:m1 @atom:type9_c_unk_a0d2a -0.21500000 0.961 -2.13556 5.07345 + $atom:id10 $mol:m1 @atom:type10_c_unk_a0d2a -0.75040000 -2.760 2.14620 4.15828 + $atom:id11 $mol:m1 @atom:type11_c_unk_a0d2a -0.13550000 -3.358 3.42746 3.57576 + $atom:id12 $mol:m1 @atom:type12_c_unk_a0d2a -0.15000000 -2.998 4.67011 4.38881 + $atom:id13 $mol:m1 @atom:type13_c_unk_a0d2a -0.21460000 -3.611 5.92124 3.77417 + $atom:id14 $mol:m1 @atom:type14_c_unk_a0d2a -0.74800000 -4.938 0.53167 3.18333 + $atom:id15 $mol:m1 @atom:type15_c_unk_a0d2a -0.13670000 -5.461 -0.70381 2.46203 + $atom:id16 $mol:m1 @atom:type16_c_unk_a0d2a -0.15020000 -6.987 -0.76188 2.44365 + $atom:id17 $mol:m1 @atom:type17_c_unk_a0d2a -0.21410000 -7.477 -2.00294 1.71665 + $atom:id18 $mol:m1 @atom:type18_h_unk_a0d2a 0.08470000 1.392 1.00129 -1.01710 + $atom:id19 $mol:m1 @atom:type19_h_unk_a0d2a 0.08470000 1.384 0.10271 0.50732 + $atom:id20 $mol:m1 @atom:type20_h_unk_a0d2a 0.08470000 1.390 1.87690 0.52733 + $atom:id21 $mol:m1 @atom:type21_h_unk_a0d2a 0.09340000 -0.878 0.10737 -0.53385 + $atom:id22 $mol:m1 @atom:type22_h_unk_a0d2a 0.09340000 -0.899 1.87961 -0.53446 + $atom:id23 $mol:m1 @atom:type23_h_unk_a0d2a 0.08680000 -0.750 1.92459 1.94020 + $atom:id24 $mol:m1 @atom:type24_h_unk_a0d2a 0.08680000 -0.512 0.19532 1.92626 + $atom:id25 $mol:m1 @atom:type25_h_unk_a0d2a 0.14980000 -2.816 -0.14260 1.04275 + $atom:id26 $mol:m1 @atom:type26_h_unk_a0d2a 0.14980000 -3.064 1.59496 1.06494 + $atom:id27 $mol:m1 @atom:type27_h_unk_a0d2a 0.14880000 -2.874 -1.66108 3.58233 + $atom:id28 $mol:m1 @atom:type28_h_unk_a0d2a 0.14880000 -3.030 -0.78769 5.10055 + $atom:id29 $mol:m1 @atom:type29_h_unk_a0d2a 0.08700000 -0.670 0.05833 4.80290 + $atom:id30 $mol:m1 @atom:type30_h_unk_a0d2a 0.08700000 -0.564 -0.91601 3.34203 + $atom:id31 $mol:m1 @atom:type31_h_unk_a0d2a 0.09290000 -0.941 -2.99138 4.56500 + $atom:id32 $mol:m1 @atom:type32_h_unk_a0d2a 0.09290000 -0.946 -2.08922 6.09038 + $atom:id33 $mol:m1 @atom:type33_h_unk_a0d2a 0.08510000 1.359 -2.14299 4.05226 + $atom:id34 $mol:m1 @atom:type34_h_unk_a0d2a 0.08510000 1.318 -3.03760 5.57864 + $atom:id35 $mol:m1 @atom:type35_h_unk_a0d2a 0.08510000 1.374 -1.26248 5.58872 + $atom:id36 $mol:m1 @atom:type36_h_unk_a0d2a 0.14980000 -1.670 2.24641 4.21414 + $atom:id37 $mol:m1 @atom:type37_h_unk_a0d2a 0.14980000 -3.124 2.01769 5.18668 + $atom:id38 $mol:m1 @atom:type38_h_unk_a0d2a 0.08540000 -4.450 3.33538 3.53542 + $atom:id39 $mol:m1 @atom:type39_h_unk_a0d2a 0.08540000 -3.013 3.54989 2.54202 + $atom:id40 $mol:m1 @atom:type40_h_unk_a0d2a 0.09200000 -1.909 4.78736 4.43387 + $atom:id41 $mol:m1 @atom:type41_h_unk_a0d2a 0.09200000 -3.360 4.56166 5.41827 + $atom:id42 $mol:m1 @atom:type42_h_unk_a0d2a 0.08550000 -3.238 6.07982 2.75741 + $atom:id43 $mol:m1 @atom:type43_h_unk_a0d2a 0.08550000 -3.358 6.80357 4.37028 + $atom:id44 $mol:m1 @atom:type44_h_unk_a0d2a 0.08550000 -4.702 5.84149 3.72880 + $atom:id45 $mol:m1 @atom:type45_h_unk_a0d2a 0.14840000 -5.339 1.42349 2.68842 + $atom:id46 $mol:m1 @atom:type46_h_unk_a0d2a 0.14840000 -5.314 0.54046 4.21131 + $atom:id47 $mol:m1 @atom:type47_h_unk_a0d2a 0.08420000 -5.069 -1.60437 2.94396 + $atom:id48 $mol:m1 @atom:type48_h_unk_a0d2a 0.08420000 -5.084 -0.70667 1.43131 + $atom:id49 $mol:m1 @atom:type49_h_unk_a0d2a 0.09170000 -7.389 0.13115 1.94874 + $atom:id50 $mol:m1 @atom:type50_h_unk_a0d2a 0.09170000 -7.372 -0.76661 3.47109 + $atom:id51 $mol:m1 @atom:type51_h_unk_a0d2a 0.08550000 -7.129 -2.00883 0.67844 + $atom:id52 $mol:m1 @atom:type52_h_unk_a0d2a 0.08550000 -8.570 -2.03498 1.71036 + $atom:id53 $mol:m1 @atom:type53_h_unk_a0d2a 0.08550000 -7.109 -2.91089 2.20533 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_a0d2a $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_a0d2a $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_a0d2a $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_a0d2a $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_a0d2a $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_a0d2a $atom:id7 $atom:id6 + $bond:id7 @bond:type7_unk_a0d2a $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_a0d2a $atom:id9 $atom:id8 + $bond:id9 @bond:type9_unk_a0d2a $atom:id10 $atom:id5 + $bond:id10 @bond:type10_unk_a0d2a $atom:id11 $atom:id10 + $bond:id11 @bond:type11_unk_a0d2a $atom:id12 $atom:id11 + $bond:id12 @bond:type12_unk_a0d2a $atom:id13 $atom:id12 + $bond:id13 @bond:type13_unk_a0d2a $atom:id14 $atom:id5 + $bond:id14 @bond:type14_unk_a0d2a $atom:id15 $atom:id14 + $bond:id15 @bond:type15_unk_a0d2a $atom:id16 $atom:id15 + $bond:id16 @bond:type16_unk_a0d2a $atom:id17 $atom:id16 + $bond:id17 @bond:type17_unk_a0d2a $atom:id18 $atom:id1 + $bond:id18 @bond:type18_unk_a0d2a $atom:id19 $atom:id1 + $bond:id19 @bond:type19_unk_a0d2a $atom:id20 $atom:id1 + $bond:id20 @bond:type20_unk_a0d2a $atom:id21 $atom:id2 + $bond:id21 @bond:type21_unk_a0d2a $atom:id22 $atom:id2 + $bond:id22 @bond:type22_unk_a0d2a $atom:id23 $atom:id3 + $bond:id23 @bond:type23_unk_a0d2a $atom:id24 $atom:id3 + $bond:id24 @bond:type24_unk_a0d2a $atom:id25 $atom:id4 + $bond:id25 @bond:type25_unk_a0d2a $atom:id26 $atom:id4 + $bond:id26 @bond:type26_unk_a0d2a $atom:id27 $atom:id6 + $bond:id27 @bond:type27_unk_a0d2a $atom:id28 $atom:id6 + $bond:id28 @bond:type28_unk_a0d2a $atom:id29 $atom:id7 + $bond:id29 @bond:type29_unk_a0d2a $atom:id30 $atom:id7 + $bond:id30 @bond:type30_unk_a0d2a $atom:id31 $atom:id8 + $bond:id31 @bond:type31_unk_a0d2a $atom:id32 $atom:id8 + $bond:id32 @bond:type32_unk_a0d2a $atom:id33 $atom:id9 + $bond:id33 @bond:type33_unk_a0d2a $atom:id34 $atom:id9 + $bond:id34 @bond:type34_unk_a0d2a $atom:id35 $atom:id9 + $bond:id35 @bond:type35_unk_a0d2a $atom:id36 $atom:id10 + $bond:id36 @bond:type36_unk_a0d2a $atom:id37 $atom:id10 + $bond:id37 @bond:type37_unk_a0d2a $atom:id38 $atom:id11 + $bond:id38 @bond:type38_unk_a0d2a $atom:id39 $atom:id11 + $bond:id39 @bond:type39_unk_a0d2a $atom:id40 $atom:id12 + $bond:id40 @bond:type40_unk_a0d2a $atom:id41 $atom:id12 + $bond:id41 @bond:type41_unk_a0d2a $atom:id42 $atom:id13 + $bond:id42 @bond:type42_unk_a0d2a $atom:id43 $atom:id13 + $bond:id43 @bond:type43_unk_a0d2a $atom:id44 $atom:id13 + $bond:id44 @bond:type44_unk_a0d2a $atom:id45 $atom:id14 + $bond:id45 @bond:type45_unk_a0d2a $atom:id46 $atom:id14 + $bond:id46 @bond:type46_unk_a0d2a $atom:id47 $atom:id15 + $bond:id47 @bond:type47_unk_a0d2a $atom:id48 $atom:id15 + $bond:id48 @bond:type48_unk_a0d2a $atom:id49 $atom:id16 + $bond:id49 @bond:type49_unk_a0d2a $atom:id50 $atom:id16 + $bond:id50 @bond:type50_unk_a0d2a $atom:id51 $atom:id17 + $bond:id51 @bond:type51_unk_a0d2a $atom:id52 $atom:id17 + $bond:id52 @bond:type52_unk_a0d2a $atom:id53 $atom:id17 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_a0d2a $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_a0d2a $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_a0d2a $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_a0d2a $atom:id4 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_a0d2a $atom:id5 $atom:id6 $atom:id7 + $angle:id6 @angle:type6_unk_a0d2a $atom:id6 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_a0d2a $atom:id7 $atom:id8 $atom:id9 + $angle:id8 @angle:type8_unk_a0d2a $atom:id4 $atom:id5 $atom:id10 + $angle:id9 @angle:type9_unk_a0d2a $atom:id5 $atom:id10 $atom:id11 + $angle:id10 @angle:type10_unk_a0d2a $atom:id10 $atom:id11 $atom:id12 + $angle:id11 @angle:type11_unk_a0d2a $atom:id11 $atom:id12 $atom:id13 + $angle:id12 @angle:type12_unk_a0d2a $atom:id4 $atom:id5 $atom:id14 + $angle:id13 @angle:type13_unk_a0d2a $atom:id5 $atom:id14 $atom:id15 + $angle:id14 @angle:type14_unk_a0d2a $atom:id14 $atom:id15 $atom:id16 + $angle:id15 @angle:type15_unk_a0d2a $atom:id15 $atom:id16 $atom:id17 + $angle:id16 @angle:type16_unk_a0d2a $atom:id2 $atom:id1 $atom:id18 + $angle:id17 @angle:type17_unk_a0d2a $atom:id2 $atom:id1 $atom:id19 + $angle:id18 @angle:type18_unk_a0d2a $atom:id2 $atom:id1 $atom:id20 + $angle:id19 @angle:type19_unk_a0d2a $atom:id1 $atom:id2 $atom:id21 + $angle:id20 @angle:type20_unk_a0d2a $atom:id1 $atom:id2 $atom:id22 + $angle:id21 @angle:type21_unk_a0d2a $atom:id2 $atom:id3 $atom:id23 + $angle:id22 @angle:type22_unk_a0d2a $atom:id2 $atom:id3 $atom:id24 + $angle:id23 @angle:type23_unk_a0d2a $atom:id3 $atom:id4 $atom:id25 + $angle:id24 @angle:type24_unk_a0d2a $atom:id3 $atom:id4 $atom:id26 + $angle:id25 @angle:type25_unk_a0d2a $atom:id5 $atom:id6 $atom:id27 + $angle:id26 @angle:type26_unk_a0d2a $atom:id5 $atom:id6 $atom:id28 + $angle:id27 @angle:type27_unk_a0d2a $atom:id6 $atom:id7 $atom:id29 + $angle:id28 @angle:type28_unk_a0d2a $atom:id6 $atom:id7 $atom:id30 + $angle:id29 @angle:type29_unk_a0d2a $atom:id7 $atom:id8 $atom:id31 + $angle:id30 @angle:type30_unk_a0d2a $atom:id7 $atom:id8 $atom:id32 + $angle:id31 @angle:type31_unk_a0d2a $atom:id8 $atom:id9 $atom:id33 + $angle:id32 @angle:type32_unk_a0d2a $atom:id8 $atom:id9 $atom:id34 + $angle:id33 @angle:type33_unk_a0d2a $atom:id8 $atom:id9 $atom:id35 + $angle:id34 @angle:type34_unk_a0d2a $atom:id5 $atom:id10 $atom:id36 + $angle:id35 @angle:type35_unk_a0d2a $atom:id5 $atom:id10 $atom:id37 + $angle:id36 @angle:type36_unk_a0d2a $atom:id10 $atom:id11 $atom:id38 + $angle:id37 @angle:type37_unk_a0d2a $atom:id10 $atom:id11 $atom:id39 + $angle:id38 @angle:type38_unk_a0d2a $atom:id11 $atom:id12 $atom:id40 + $angle:id39 @angle:type39_unk_a0d2a $atom:id11 $atom:id12 $atom:id41 + $angle:id40 @angle:type40_unk_a0d2a $atom:id12 $atom:id13 $atom:id42 + $angle:id41 @angle:type41_unk_a0d2a $atom:id12 $atom:id13 $atom:id43 + $angle:id42 @angle:type42_unk_a0d2a $atom:id12 $atom:id13 $atom:id44 + $angle:id43 @angle:type43_unk_a0d2a $atom:id5 $atom:id14 $atom:id45 + $angle:id44 @angle:type44_unk_a0d2a $atom:id5 $atom:id14 $atom:id46 + $angle:id45 @angle:type45_unk_a0d2a $atom:id14 $atom:id15 $atom:id47 + $angle:id46 @angle:type46_unk_a0d2a $atom:id14 $atom:id15 $atom:id48 + $angle:id47 @angle:type47_unk_a0d2a $atom:id15 $atom:id16 $atom:id49 + $angle:id48 @angle:type48_unk_a0d2a $atom:id15 $atom:id16 $atom:id50 + $angle:id49 @angle:type49_unk_a0d2a $atom:id16 $atom:id17 $atom:id51 + $angle:id50 @angle:type50_unk_a0d2a $atom:id16 $atom:id17 $atom:id52 + $angle:id51 @angle:type51_unk_a0d2a $atom:id16 $atom:id17 $atom:id53 + $angle:id52 @angle:type52_unk_a0d2a $atom:id47 $atom:id15 $atom:id48 + $angle:id53 @angle:type53_unk_a0d2a $atom:id42 $atom:id13 $atom:id43 + $angle:id54 @angle:type54_unk_a0d2a $atom:id31 $atom:id8 $atom:id32 + $angle:id55 @angle:type55_unk_a0d2a $atom:id40 $atom:id12 $atom:id41 + $angle:id56 @angle:type56_unk_a0d2a $atom:id6 $atom:id5 $atom:id14 + $angle:id57 @angle:type57_unk_a0d2a $atom:id9 $atom:id8 $atom:id31 + $angle:id58 @angle:type58_unk_a0d2a $atom:id25 $atom:id4 $atom:id26 + $angle:id59 @angle:type59_unk_a0d2a $atom:id4 $atom:id3 $atom:id23 + $angle:id60 @angle:type60_unk_a0d2a $atom:id11 $atom:id10 $atom:id36 + $angle:id61 @angle:type61_unk_a0d2a $atom:id4 $atom:id3 $atom:id24 + $angle:id62 @angle:type62_unk_a0d2a $atom:id51 $atom:id17 $atom:id53 + $angle:id63 @angle:type63_unk_a0d2a $atom:id12 $atom:id11 $atom:id38 + $angle:id64 @angle:type64_unk_a0d2a $atom:id17 $atom:id16 $atom:id50 + $angle:id65 @angle:type65_unk_a0d2a $atom:id29 $atom:id7 $atom:id30 + $angle:id66 @angle:type66_unk_a0d2a $atom:id8 $atom:id7 $atom:id30 + $angle:id67 @angle:type67_unk_a0d2a $atom:id6 $atom:id5 $atom:id10 + $angle:id68 @angle:type68_unk_a0d2a $atom:id5 $atom:id4 $atom:id26 + $angle:id69 @angle:type69_unk_a0d2a $atom:id7 $atom:id6 $atom:id27 + $angle:id70 @angle:type70_unk_a0d2a $atom:id42 $atom:id13 $atom:id44 + $angle:id71 @angle:type71_unk_a0d2a $atom:id38 $atom:id11 $atom:id39 + $angle:id72 @angle:type72_unk_a0d2a $atom:id18 $atom:id1 $atom:id19 + $angle:id73 @angle:type73_unk_a0d2a $atom:id12 $atom:id11 $atom:id39 + $angle:id74 @angle:type74_unk_a0d2a $atom:id5 $atom:id4 $atom:id25 + $angle:id75 @angle:type75_unk_a0d2a $atom:id15 $atom:id14 $atom:id46 + $angle:id76 @angle:type76_unk_a0d2a $atom:id21 $atom:id2 $atom:id22 + $angle:id77 @angle:type77_unk_a0d2a $atom:id45 $atom:id14 $atom:id46 + $angle:id78 @angle:type78_unk_a0d2a $atom:id27 $atom:id6 $atom:id28 + $angle:id79 @angle:type79_unk_a0d2a $atom:id51 $atom:id17 $atom:id52 + $angle:id80 @angle:type80_unk_a0d2a $atom:id7 $atom:id6 $atom:id28 + $angle:id81 @angle:type81_unk_a0d2a $atom:id23 $atom:id3 $atom:id24 + $angle:id82 @angle:type82_unk_a0d2a $atom:id16 $atom:id15 $atom:id47 + $angle:id83 @angle:type83_unk_a0d2a $atom:id8 $atom:id7 $atom:id29 + $angle:id84 @angle:type84_unk_a0d2a $atom:id43 $atom:id13 $atom:id44 + $angle:id85 @angle:type85_unk_a0d2a $atom:id10 $atom:id5 $atom:id14 + $angle:id86 @angle:type86_unk_a0d2a $atom:id18 $atom:id1 $atom:id20 + $angle:id87 @angle:type87_unk_a0d2a $atom:id15 $atom:id14 $atom:id45 + $angle:id88 @angle:type88_unk_a0d2a $atom:id13 $atom:id12 $atom:id40 + $angle:id89 @angle:type89_unk_a0d2a $atom:id9 $atom:id8 $atom:id32 + $angle:id90 @angle:type90_unk_a0d2a $atom:id19 $atom:id1 $atom:id20 + $angle:id91 @angle:type91_unk_a0d2a $atom:id52 $atom:id17 $atom:id53 + $angle:id92 @angle:type92_unk_a0d2a $atom:id49 $atom:id16 $atom:id50 + $angle:id93 @angle:type93_unk_a0d2a $atom:id34 $atom:id9 $atom:id35 + $angle:id94 @angle:type94_unk_a0d2a $atom:id3 $atom:id2 $atom:id21 + $angle:id95 @angle:type95_unk_a0d2a $atom:id16 $atom:id15 $atom:id48 + $angle:id96 @angle:type96_unk_a0d2a $atom:id33 $atom:id9 $atom:id34 + $angle:id97 @angle:type97_unk_a0d2a $atom:id3 $atom:id2 $atom:id22 + $angle:id98 @angle:type98_unk_a0d2a $atom:id33 $atom:id9 $atom:id35 + $angle:id99 @angle:type99_unk_a0d2a $atom:id36 $atom:id10 $atom:id37 + $angle:id100 @angle:type100_unk_a0d2a $atom:id17 $atom:id16 $atom:id49 + $angle:id101 @angle:type101_unk_a0d2a $atom:id11 $atom:id10 $atom:id37 + $angle:id102 @angle:type102_unk_a0d2a $atom:id13 $atom:id12 $atom:id41 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_a0d2a $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_a0d2a $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_a0d2a $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_a0d2a $atom:id7 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id5 @dihedral:type5_unk_a0d2a $atom:id8 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id6 @dihedral:type6_unk_a0d2a $atom:id9 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id7 @dihedral:type7_unk_a0d2a $atom:id11 $atom:id10 $atom:id5 $atom:id4 + $dihedral:id8 @dihedral:type8_unk_a0d2a $atom:id12 $atom:id11 $atom:id10 $atom:id5 + $dihedral:id9 @dihedral:type9_unk_a0d2a $atom:id13 $atom:id12 $atom:id11 $atom:id10 + $dihedral:id10 @dihedral:type10_unk_a0d2a $atom:id15 $atom:id14 $atom:id5 $atom:id4 + $dihedral:id11 @dihedral:type11_unk_a0d2a $atom:id16 $atom:id15 $atom:id14 $atom:id5 + $dihedral:id12 @dihedral:type12_unk_a0d2a $atom:id17 $atom:id16 $atom:id15 $atom:id14 + $dihedral:id13 @dihedral:type13_unk_a0d2a $atom:id18 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id14 @dihedral:type14_unk_a0d2a $atom:id33 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id15 @dihedral:type15_unk_a0d2a $atom:id42 $atom:id13 $atom:id12 $atom:id11 + $dihedral:id16 @dihedral:type16_unk_a0d2a $atom:id51 $atom:id17 $atom:id16 $atom:id15 + $dihedral:id17 @dihedral:type17_unk_a0d2a $atom:id50 $atom:id16 $atom:id15 $atom:id48 + $dihedral:id18 @dihedral:type18_unk_a0d2a $atom:id28 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id19 @dihedral:type19_unk_a0d2a $atom:id44 $atom:id13 $atom:id12 $atom:id40 + $dihedral:id20 @dihedral:type20_unk_a0d2a $atom:id43 $atom:id13 $atom:id12 $atom:id41 + $dihedral:id21 @dihedral:type21_unk_a0d2a $atom:id45 $atom:id14 $atom:id5 $atom:id10 + $dihedral:id22 @dihedral:type22_unk_a0d2a $atom:id31 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id23 @dihedral:type23_unk_a0d2a $atom:id26 $atom:id4 $atom:id3 $atom:id23 + $dihedral:id24 @dihedral:type24_unk_a0d2a $atom:id25 $atom:id4 $atom:id3 $atom:id24 + $dihedral:id25 @dihedral:type25_unk_a0d2a $atom:id53 $atom:id17 $atom:id16 $atom:id49 + $dihedral:id26 @dihedral:type26_unk_a0d2a $atom:id36 $atom:id10 $atom:id5 $atom:id14 + $dihedral:id27 @dihedral:type27_unk_a0d2a $atom:id48 $atom:id15 $atom:id14 $atom:id5 + $dihedral:id28 @dihedral:type28_unk_a0d2a $atom:id19 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id29 @dihedral:type29_unk_a0d2a $atom:id48 $atom:id15 $atom:id16 $atom:id17 + $dihedral:id30 @dihedral:type30_unk_a0d2a $atom:id38 $atom:id11 $atom:id10 $atom:id36 + $dihedral:id31 @dihedral:type31_unk_a0d2a $atom:id40 $atom:id12 $atom:id11 $atom:id38 + $dihedral:id32 @dihedral:type32_unk_a0d2a $atom:id30 $atom:id7 $atom:id6 $atom:id27 + $dihedral:id33 @dihedral:type33_unk_a0d2a $atom:id53 $atom:id17 $atom:id16 $atom:id15 + $dihedral:id34 @dihedral:type34_unk_a0d2a $atom:id47 $atom:id15 $atom:id14 $atom:id45 + $dihedral:id35 @dihedral:type35_unk_a0d2a $atom:id14 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id36 @dihedral:type36_unk_a0d2a $atom:id30 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id37 @dihedral:type37_unk_a0d2a $atom:id25 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id38 @dihedral:type38_unk_a0d2a $atom:id29 $atom:id7 $atom:id6 $atom:id28 + $dihedral:id39 @dihedral:type39_unk_a0d2a $atom:id36 $atom:id10 $atom:id5 $atom:id6 + $dihedral:id40 @dihedral:type40_unk_a0d2a $atom:id23 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id41 @dihedral:type41_unk_a0d2a $atom:id24 $atom:id3 $atom:id2 $atom:id22 + $dihedral:id42 @dihedral:type42_unk_a0d2a $atom:id39 $atom:id11 $atom:id10 $atom:id36 + $dihedral:id43 @dihedral:type43_unk_a0d2a $atom:id38 $atom:id11 $atom:id10 $atom:id37 + $dihedral:id44 @dihedral:type44_unk_a0d2a $atom:id35 $atom:id9 $atom:id8 $atom:id31 + $dihedral:id45 @dihedral:type45_unk_a0d2a $atom:id28 $atom:id6 $atom:id5 $atom:id10 + $dihedral:id46 @dihedral:type46_unk_a0d2a $atom:id34 $atom:id9 $atom:id8 $atom:id32 + $dihedral:id47 @dihedral:type47_unk_a0d2a $atom:id32 $atom:id8 $atom:id7 $atom:id30 + $dihedral:id48 @dihedral:type48_unk_a0d2a $atom:id44 $atom:id13 $atom:id12 $atom:id41 + $dihedral:id49 @dihedral:type49_unk_a0d2a $atom:id33 $atom:id9 $atom:id8 $atom:id32 + $dihedral:id50 @dihedral:type50_unk_a0d2a $atom:id34 $atom:id9 $atom:id8 $atom:id31 + $dihedral:id51 @dihedral:type51_unk_a0d2a $atom:id15 $atom:id14 $atom:id5 $atom:id6 + $dihedral:id52 @dihedral:type52_unk_a0d2a $atom:id39 $atom:id11 $atom:id10 $atom:id5 + $dihedral:id53 @dihedral:type53_unk_a0d2a $atom:id50 $atom:id16 $atom:id15 $atom:id47 + $dihedral:id54 @dihedral:type54_unk_a0d2a $atom:id49 $atom:id16 $atom:id15 $atom:id14 + $dihedral:id55 @dihedral:type55_unk_a0d2a $atom:id51 $atom:id17 $atom:id16 $atom:id50 + $dihedral:id56 @dihedral:type56_unk_a0d2a $atom:id27 $atom:id6 $atom:id5 $atom:id14 + $dihedral:id57 @dihedral:type57_unk_a0d2a $atom:id23 $atom:id3 $atom:id2 $atom:id22 + $dihedral:id58 @dihedral:type58_unk_a0d2a $atom:id22 $atom:id2 $atom:id1 $atom:id18 + $dihedral:id59 @dihedral:type59_unk_a0d2a $atom:id25 $atom:id4 $atom:id5 $atom:id14 + $dihedral:id60 @dihedral:type60_unk_a0d2a $atom:id26 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id61 @dihedral:type61_unk_a0d2a $atom:id23 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id62 @dihedral:type62_unk_a0d2a $atom:id37 $atom:id10 $atom:id5 $atom:id6 + $dihedral:id63 @dihedral:type63_unk_a0d2a $atom:id10 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id64 @dihedral:type64_unk_a0d2a $atom:id53 $atom:id17 $atom:id16 $atom:id50 + $dihedral:id65 @dihedral:type65_unk_a0d2a $atom:id51 $atom:id17 $atom:id16 $atom:id49 + $dihedral:id66 @dihedral:type66_unk_a0d2a $atom:id35 $atom:id9 $atom:id8 $atom:id32 + $dihedral:id67 @dihedral:type67_unk_a0d2a $atom:id46 $atom:id14 $atom:id5 $atom:id10 + $dihedral:id68 @dihedral:type68_unk_a0d2a $atom:id22 $atom:id2 $atom:id1 $atom:id20 + $dihedral:id69 @dihedral:type69_unk_a0d2a $atom:id40 $atom:id12 $atom:id11 $atom:id10 + $dihedral:id70 @dihedral:type70_unk_a0d2a $atom:id21 $atom:id2 $atom:id1 $atom:id18 + $dihedral:id71 @dihedral:type71_unk_a0d2a $atom:id32 $atom:id8 $atom:id7 $atom:id29 + $dihedral:id72 @dihedral:type72_unk_a0d2a $atom:id25 $atom:id4 $atom:id5 $atom:id10 + $dihedral:id73 @dihedral:type73_unk_a0d2a $atom:id36 $atom:id10 $atom:id5 $atom:id4 + $dihedral:id74 @dihedral:type74_unk_a0d2a $atom:id46 $atom:id14 $atom:id5 $atom:id4 + $dihedral:id75 @dihedral:type75_unk_a0d2a $atom:id35 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id76 @dihedral:type76_unk_a0d2a $atom:id37 $atom:id10 $atom:id5 $atom:id14 + $dihedral:id77 @dihedral:type77_unk_a0d2a $atom:id15 $atom:id14 $atom:id5 $atom:id10 + $dihedral:id78 @dihedral:type78_unk_a0d2a $atom:id38 $atom:id11 $atom:id12 $atom:id13 + $dihedral:id79 @dihedral:type79_unk_a0d2a $atom:id41 $atom:id12 $atom:id11 $atom:id10 + $dihedral:id80 @dihedral:type80_unk_a0d2a $atom:id36 $atom:id10 $atom:id11 $atom:id12 + $dihedral:id81 @dihedral:type81_unk_a0d2a $atom:id10 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id82 @dihedral:type82_unk_a0d2a $atom:id31 $atom:id8 $atom:id7 $atom:id29 + $dihedral:id83 @dihedral:type83_unk_a0d2a $atom:id47 $atom:id15 $atom:id14 $atom:id5 + $dihedral:id84 @dihedral:type84_unk_a0d2a $atom:id48 $atom:id15 $atom:id14 $atom:id46 + $dihedral:id85 @dihedral:type85_unk_a0d2a $atom:id30 $atom:id7 $atom:id8 $atom:id9 + $dihedral:id86 @dihedral:type86_unk_a0d2a $atom:id27 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id87 @dihedral:type87_unk_a0d2a $atom:id29 $atom:id7 $atom:id8 $atom:id9 + $dihedral:id88 @dihedral:type88_unk_a0d2a $atom:id32 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id89 @dihedral:type89_unk_a0d2a $atom:id24 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id90 @dihedral:type90_unk_a0d2a $atom:id41 $atom:id12 $atom:id11 $atom:id39 + $dihedral:id91 @dihedral:type91_unk_a0d2a $atom:id49 $atom:id16 $atom:id15 $atom:id47 + $dihedral:id92 @dihedral:type92_unk_a0d2a $atom:id45 $atom:id14 $atom:id15 $atom:id16 + $dihedral:id93 @dihedral:type93_unk_a0d2a $atom:id47 $atom:id15 $atom:id16 $atom:id17 + $dihedral:id94 @dihedral:type94_unk_a0d2a $atom:id21 $atom:id2 $atom:id1 $atom:id20 + $dihedral:id95 @dihedral:type95_unk_a0d2a $atom:id22 $atom:id2 $atom:id1 $atom:id19 + $dihedral:id96 @dihedral:type96_unk_a0d2a $atom:id27 $atom:id6 $atom:id5 $atom:id10 + $dihedral:id97 @dihedral:type97_unk_a0d2a $atom:id52 $atom:id17 $atom:id16 $atom:id15 + $dihedral:id98 @dihedral:type98_unk_a0d2a $atom:id39 $atom:id11 $atom:id12 $atom:id13 + $dihedral:id99 @dihedral:type99_unk_a0d2a $atom:id46 $atom:id14 $atom:id5 $atom:id6 + $dihedral:id100 @dihedral:type100_unk_a0d2a $atom:id43 $atom:id13 $atom:id12 $atom:id40 + $dihedral:id101 @dihedral:type101_unk_a0d2a $atom:id42 $atom:id13 $atom:id12 $atom:id41 + $dihedral:id102 @dihedral:type102_unk_a0d2a $atom:id38 $atom:id11 $atom:id10 $atom:id5 + $dihedral:id103 @dihedral:type103_unk_a0d2a $atom:id34 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id104 @dihedral:type104_unk_a0d2a $atom:id42 $atom:id13 $atom:id12 $atom:id40 + $dihedral:id105 @dihedral:type105_unk_a0d2a $atom:id25 $atom:id4 $atom:id3 $atom:id23 + $dihedral:id106 @dihedral:type106_unk_a0d2a $atom:id50 $atom:id16 $atom:id15 $atom:id14 + $dihedral:id107 @dihedral:type107_unk_a0d2a $atom:id28 $atom:id6 $atom:id5 $atom:id14 + $dihedral:id108 @dihedral:type108_unk_a0d2a $atom:id27 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id109 @dihedral:type109_unk_a0d2a $atom:id43 $atom:id13 $atom:id12 $atom:id11 + $dihedral:id110 @dihedral:type110_unk_a0d2a $atom:id52 $atom:id17 $atom:id16 $atom:id49 + $dihedral:id111 @dihedral:type111_unk_a0d2a $atom:id40 $atom:id12 $atom:id11 $atom:id39 + $dihedral:id112 @dihedral:type112_unk_a0d2a $atom:id41 $atom:id12 $atom:id11 $atom:id38 + $dihedral:id113 @dihedral:type113_unk_a0d2a $atom:id14 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id114 @dihedral:type114_unk_a0d2a $atom:id23 $atom:id3 $atom:id2 $atom:id21 + $dihedral:id115 @dihedral:type115_unk_a0d2a $atom:id21 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id116 @dihedral:type116_unk_a0d2a $atom:id26 $atom:id4 $atom:id5 $atom:id14 + $dihedral:id117 @dihedral:type117_unk_a0d2a $atom:id24 $atom:id3 $atom:id2 $atom:id21 + $dihedral:id118 @dihedral:type118_unk_a0d2a $atom:id48 $atom:id15 $atom:id14 $atom:id45 + $dihedral:id119 @dihedral:type119_unk_a0d2a $atom:id47 $atom:id15 $atom:id14 $atom:id46 + $dihedral:id120 @dihedral:type120_unk_a0d2a $atom:id31 $atom:id8 $atom:id7 $atom:id30 + $dihedral:id121 @dihedral:type121_unk_a0d2a $atom:id14 $atom:id5 $atom:id10 $atom:id11 + $dihedral:id122 @dihedral:type122_unk_a0d2a $atom:id24 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id123 @dihedral:type123_unk_a0d2a $atom:id20 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id124 @dihedral:type124_unk_a0d2a $atom:id28 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id125 @dihedral:type125_unk_a0d2a $atom:id45 $atom:id14 $atom:id5 $atom:id4 + $dihedral:id126 @dihedral:type126_unk_a0d2a $atom:id26 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id127 @dihedral:type127_unk_a0d2a $atom:id45 $atom:id14 $atom:id5 $atom:id6 + $dihedral:id128 @dihedral:type128_unk_a0d2a $atom:id39 $atom:id11 $atom:id10 $atom:id37 + $dihedral:id129 @dihedral:type129_unk_a0d2a $atom:id29 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id130 @dihedral:type130_unk_a0d2a $atom:id22 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id131 @dihedral:type131_unk_a0d2a $atom:id37 $atom:id10 $atom:id11 $atom:id12 + $dihedral:id132 @dihedral:type132_unk_a0d2a $atom:id26 $atom:id4 $atom:id5 $atom:id10 + $dihedral:id133 @dihedral:type133_unk_a0d2a $atom:id21 $atom:id2 $atom:id1 $atom:id19 + $dihedral:id134 @dihedral:type134_unk_a0d2a $atom:id25 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id135 @dihedral:type135_unk_a0d2a $atom:id44 $atom:id13 $atom:id12 $atom:id11 + $dihedral:id136 @dihedral:type136_unk_a0d2a $atom:id52 $atom:id17 $atom:id16 $atom:id50 + $dihedral:id137 @dihedral:type137_unk_a0d2a $atom:id33 $atom:id9 $atom:id8 $atom:id31 + $dihedral:id138 @dihedral:type138_unk_a0d2a $atom:id37 $atom:id10 $atom:id5 $atom:id4 + $dihedral:id139 @dihedral:type139_unk_a0d2a $atom:id26 $atom:id4 $atom:id3 $atom:id24 + $dihedral:id140 @dihedral:type140_unk_a0d2a $atom:id46 $atom:id14 $atom:id15 $atom:id16 + $dihedral:id141 @dihedral:type141_unk_a0d2a $atom:id29 $atom:id7 $atom:id6 $atom:id27 + $dihedral:id142 @dihedral:type142_unk_a0d2a $atom:id30 $atom:id7 $atom:id6 $atom:id28 + $dihedral:id143 @dihedral:type143_unk_a0d2a $atom:id49 $atom:id16 $atom:id15 $atom:id48 + $dihedral:id144 @dihedral:type144_unk_a0d2a $atom:id11 $atom:id10 $atom:id5 $atom:id6 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_a0d2a $atom:id5 $atom:id10 $atom:id4 $atom:id6 + $improper:id2 @improper:type2_unk_a0d2a $atom:id5 $atom:id4 $atom:id14 $atom:id6 + $improper:id3 @improper:type3_unk_a0d2a $atom:id1 $atom:id2 $atom:id19 $atom:id18 + $improper:id4 @improper:type4_unk_a0d2a $atom:id1 $atom:id2 $atom:id20 $atom:id18 + $improper:id5 @improper:type5_unk_a0d2a $atom:id2 $atom:id1 $atom:id3 $atom:id21 + $improper:id6 @improper:type6_unk_a0d2a $atom:id2 $atom:id1 $atom:id3 $atom:id22 + $improper:id7 @improper:type7_unk_a0d2a $atom:id3 $atom:id2 $atom:id4 $atom:id23 + $improper:id8 @improper:type8_unk_a0d2a $atom:id3 $atom:id2 $atom:id4 $atom:id24 + $improper:id9 @improper:type9_unk_a0d2a $atom:id4 $atom:id25 $atom:id3 $atom:id5 + $improper:id10 @improper:type10_unk_a0d2a $atom:id4 $atom:id26 $atom:id3 $atom:id5 + $improper:id11 @improper:type11_unk_a0d2a $atom:id6 $atom:id27 $atom:id5 $atom:id7 + $improper:id12 @improper:type12_unk_a0d2a $atom:id6 $atom:id28 $atom:id5 $atom:id7 + $improper:id13 @improper:type13_unk_a0d2a $atom:id7 $atom:id29 $atom:id6 $atom:id8 + $improper:id14 @improper:type14_unk_a0d2a $atom:id7 $atom:id8 $atom:id30 $atom:id6 + $improper:id15 @improper:type15_unk_a0d2a $atom:id8 $atom:id9 $atom:id7 $atom:id31 + $improper:id16 @improper:type16_unk_a0d2a $atom:id8 $atom:id9 $atom:id7 $atom:id32 + $improper:id17 @improper:type17_unk_a0d2a $atom:id9 $atom:id34 $atom:id33 $atom:id8 + $improper:id18 @improper:type18_unk_a0d2a $atom:id9 $atom:id33 $atom:id35 $atom:id8 + $improper:id19 @improper:type19_unk_a0d2a $atom:id10 $atom:id11 $atom:id36 $atom:id5 + $improper:id20 @improper:type20_unk_a0d2a $atom:id10 $atom:id11 $atom:id37 $atom:id5 + $improper:id21 @improper:type21_unk_a0d2a $atom:id11 $atom:id10 $atom:id12 $atom:id38 + $improper:id22 @improper:type22_unk_a0d2a $atom:id11 $atom:id10 $atom:id12 $atom:id39 + $improper:id23 @improper:type23_unk_a0d2a $atom:id12 $atom:id11 $atom:id13 $atom:id40 + $improper:id24 @improper:type24_unk_a0d2a $atom:id12 $atom:id41 $atom:id11 $atom:id13 + $improper:id25 @improper:type25_unk_a0d2a $atom:id13 $atom:id42 $atom:id43 $atom:id12 + $improper:id26 @improper:type26_unk_a0d2a $atom:id13 $atom:id12 $atom:id42 $atom:id44 + $improper:id27 @improper:type27_unk_a0d2a $atom:id14 $atom:id5 $atom:id45 $atom:id15 + $improper:id28 @improper:type28_unk_a0d2a $atom:id14 $atom:id5 $atom:id46 $atom:id15 + $improper:id29 @improper:type29_unk_a0d2a $atom:id15 $atom:id16 $atom:id47 $atom:id14 + $improper:id30 @improper:type30_unk_a0d2a $atom:id15 $atom:id16 $atom:id14 $atom:id48 + $improper:id31 @improper:type31_unk_a0d2a $atom:id16 $atom:id49 $atom:id17 $atom:id15 + $improper:id32 @improper:type32_unk_a0d2a $atom:id16 $atom:id17 $atom:id50 $atom:id15 + $improper:id33 @improper:type33_unk_a0d2a $atom:id17 $atom:id51 $atom:id52 $atom:id16 + $improper:id34 @improper:type34_unk_a0d2a $atom:id17 $atom:id51 $atom:id53 $atom:id16 + } +} # end of "C16H36P+ inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C16H36P+.pdb b/electrolytes/ff/C16H36P+.pdb new file mode 100644 index 0000000..0d39e56 --- /dev/null +++ b/electrolytes/ff/C16H36P+.pdb @@ -0,0 +1,108 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.530 1.000 0.000 +ATOM 3 C02 UNK 1 -1.039 1.000 1.432 +ATOM 4 C03 UNK 1 -2.540 0.776 1.571 +ATOM 5 P04 UNK 1 -3.151 0.668 3.243 +ATOM 6 C05 UNK 1 -2.543 -0.765 4.119 +ATOM 7 C06 UNK 1 -1.037 -0.851 4.315 +ATOM 8 C07 UNK 1 -0.564 -2.091 5.066 +ATOM 9 C08 UNK 1 0.961 -2.136 5.073 +ATOM 10 C09 UNK 1 -2.760 2.146 4.158 +ATOM 11 C0A UNK 1 -3.358 3.427 3.576 +ATOM 12 C0B UNK 1 -2.998 4.670 4.389 +ATOM 13 C0C UNK 1 -3.611 5.921 3.774 +ATOM 14 C0D UNK 1 -4.938 0.532 3.183 +ATOM 15 C0E UNK 1 -5.461 -0.704 2.462 +ATOM 16 C0F UNK 1 -6.987 -0.762 2.444 +ATOM 17 C0G UNK 1 -7.477 -2.003 1.717 +ATOM 18 H0H UNK 1 1.392 1.001 -1.017 +ATOM 19 H0I UNK 1 1.384 0.103 0.507 +ATOM 20 H0J UNK 1 1.390 1.877 0.527 +ATOM 21 H0K UNK 1 -0.878 0.107 -0.534 +ATOM 22 H0M UNK 1 -0.899 1.880 -0.534 +ATOM 23 H0N UNK 1 -0.750 1.925 1.940 +ATOM 24 H0O UNK 1 -0.512 0.195 1.926 +ATOM 25 H0P UNK 1 -2.816 -0.143 1.043 +ATOM 26 H0Q UNK 1 -3.064 1.595 1.065 +ATOM 27 H0R UNK 1 -2.874 -1.661 3.582 +ATOM 28 H0S UNK 1 -3.030 -0.788 5.101 +ATOM 29 H0T UNK 1 -0.670 0.058 4.803 +ATOM 30 H0U UNK 1 -0.564 -0.916 3.342 +ATOM 31 H0V UNK 1 -0.941 -2.991 4.565 +ATOM 32 H0W UNK 1 -0.946 -2.089 6.090 +ATOM 33 H0X UNK 1 1.359 -2.143 4.052 +ATOM 34 H0Y UNK 1 1.318 -3.038 5.579 +ATOM 35 H0Z UNK 1 1.374 -1.262 5.589 +ATOM 36 H10 UNK 1 -1.670 2.246 4.214 +ATOM 37 H11 UNK 1 -3.124 2.018 5.187 +ATOM 38 H12 UNK 1 -4.450 3.335 3.535 +ATOM 39 H13 UNK 1 -3.013 3.550 2.542 +ATOM 40 H14 UNK 1 -1.909 4.787 4.434 +ATOM 41 H15 UNK 1 -3.360 4.562 5.418 +ATOM 42 H16 UNK 1 -3.238 6.080 2.757 +ATOM 43 H17 UNK 1 -3.358 6.804 4.370 +ATOM 44 H18 UNK 1 -4.702 5.841 3.729 +ATOM 45 H19 UNK 1 -5.339 1.423 2.688 +ATOM 46 H1A UNK 1 -5.314 0.540 4.211 +ATOM 47 H1B UNK 1 -5.069 -1.604 2.944 +ATOM 48 H1C UNK 1 -5.084 -0.707 1.431 +ATOM 49 H1D UNK 1 -7.389 0.131 1.949 +ATOM 50 H1E UNK 1 -7.372 -0.767 3.471 +ATOM 51 H1F UNK 1 -7.129 -2.009 0.678 +ATOM 52 H1G UNK 1 -8.570 -2.035 1.710 +ATOM 53 H1H UNK 1 -7.109 -2.911 2.205 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 5 6 +CONECT 6 7 +CONECT 7 8 +CONECT 8 9 +CONECT 5 10 +CONECT 10 11 +CONECT 11 12 +CONECT 12 13 +CONECT 5 14 +CONECT 14 15 +CONECT 15 16 +CONECT 16 17 +CONECT 1 18 +CONECT 1 19 +CONECT 1 20 +CONECT 2 21 +CONECT 2 22 +CONECT 3 23 +CONECT 3 24 +CONECT 4 25 +CONECT 4 26 +CONECT 6 27 +CONECT 6 28 +CONECT 7 29 +CONECT 7 30 +CONECT 8 31 +CONECT 8 32 +CONECT 9 33 +CONECT 9 34 +CONECT 9 35 +CONECT 10 36 +CONECT 10 37 +CONECT 11 38 +CONECT 11 39 +CONECT 12 40 +CONECT 12 41 +CONECT 13 42 +CONECT 13 43 +CONECT 13 44 +CONECT 14 45 +CONECT 14 46 +CONECT 15 47 +CONECT 15 48 +CONECT 16 49 +CONECT 16 50 +CONECT 17 51 +CONECT 17 52 +CONECT 17 53 +END \ No newline at end of file diff --git a/electrolytes/ff/C2F6NO4S2-.lt b/electrolytes/ff/C2F6NO4S2-.lt new file mode 100644 index 0000000..cefd326 --- /dev/null +++ b/electrolytes/ff/C2F6NO4S2-.lt @@ -0,0 +1,199 @@ +C2F6NO4S2- inherits OPLSCM1A { + write("Data Atoms") { + $atom:c1_c2f6no4s2 $mol @atom:C1_c2f6no4s2 0.35 -2.675 0.648 0.000 + $atom:f1_c2f6no4s2 $mol @atom:F1_c2f6no4s2 -0.16 -2.513 1.440 -1.142 + $atom:f2_c2f6no4s2 $mol @atom:F2_c2f6no4s2 -0.16 -2.513 1.440 1.142 + $atom:f3_c2f6no4s2 $mol @atom:F3_c2f6no4s2 -0.16 -3.956 0.086 -0.000 + $atom:s1_c2f6no4s2 $mol @atom:S1_c2f6no4s2 1.02 -1.434 -0.675 0.000 + $atom:o1_c2f6no4s2 $mol @atom:O1_c2f6no4s2 -0.53 -1.401 -1.362 1.243 + $atom:o2_c2f6no4s2 $mol @atom:O2_c2f6no4s2 -0.53 -1.401 -1.362 -1.243 + $atom:n1_c2f6no4s2 $mol @atom:N1_c2f6no4s2 -0.66 0.000 0.153 0.000 + $atom:s2_c2f6no4s2 $mol @atom:S2_c2f6no4s2 1.02 1.434 -0.675 -0.000 + $atom:o3_c2f6no4s2 $mol @atom:O3_c2f6no4s2 -0.53 1.401 -1.362 1.243 + $atom:o4_c2f6no4s2 $mol @atom:O4_c2f6no4s2 -0.53 1.401 -1.362 -1.243 + $atom:c2_c2f6no4s2 $mol @atom:C2_c2f6no4s2 0.35 2.675 0.648 -0.000 + $atom:f4_c2f6no4s2 $mol @atom:F4_c2f6no4s2 -0.16 2.513 1.440 1.142 + $atom:f5_c2f6no4s2 $mol @atom:F5_c2f6no4s2 -0.16 3.956 0.086 -0.000 + $atom:f6_c2f6no4s2 $mol @atom:F6_c2f6no4s2 -0.16 2.513 1.440 -1.142 + } +write_once("Data Masses") { + @atom:C1_c2f6no4s2 12.011 + @atom:C2_c2f6no4s2 12.011 + @atom:S1_c2f6no4s2 32.06 + @atom:S2_c2f6no4s2 32.06 + @atom:O1_c2f6no4s2 15.999 + @atom:O2_c2f6no4s2 15.999 + @atom:O3_c2f6no4s2 15.999 + @atom:O4_c2f6no4s2 15.999 + @atom:F1_c2f6no4s2 18.998 + @atom:F2_c2f6no4s2 18.998 + @atom:F3_c2f6no4s2 18.998 + @atom:F4_c2f6no4s2 18.998 + @atom:F5_c2f6no4s2 18.998 + @atom:F6_c2f6no4s2 18.998 + @atom:N1_c2f6no4s2 14.000 + } + write("Data Bonds") { + $bond:ns1 @bond:NS1_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 + $bond:ns2 @bond:NS2_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 + $bond:so1 @bond:SO1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o1_c2f6no4s2 + $bond:so2 @bond:SO2_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o2_c2f6no4s2 + $bond:so3 @bond:SO3_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o3_c2f6no4s2 + $bond:so4 @bond:SO4_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o4_c2f6no4s2 + $bond:sc1 @bond:SC1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 + $bond:sc2 @bond:SC2_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 + $bond:cf1 @bond:CF1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f1_c2f6no4s2 + $bond:cf2 @bond:CF2_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f2_c2f6no4s2 + $bond:cf3 @bond:CF3_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f3_c2f6no4s2 + $bond:cf4 @bond:CF4_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f4_c2f6no4s2 + $bond:cf5 @bond:CF5_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f5_c2f6no4s2 + $bond:cf6 @bond:CF6_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f6_c2f6no4s2 + } + write("Data Angles") { + $angle:nso1_c2f6no4s2 @angle:NSO1_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o1_c2f6no4s2 + $angle:nso2_c2f6no4s2 @angle:NSO2_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o2_c2f6no4s2 + $angle:nso3_c2f6no4s2 @angle:NSO3_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o3_c2f6no4s2 + $angle:nso4_c2f6no4s2 @angle:NSO4_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o4_c2f6no4s2 + $angle:nsc1_c2f6no4s2 @angle:NSC1_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 + $angle:nsc2_c2f6no4s2 @angle:NSC2_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 + $angle:scf1_c2f6no4s2 @angle:SCF1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f1_c2f6no4s2 + $angle:scf2_c2f6no4s2 @angle:SCF2_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f2_c2f6no4s2 + $angle:scf3_c2f6no4s2 @angle:SCF3_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f3_c2f6no4s2 + $angle:scf4_c2f6no4s2 @angle:SCF4_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f4_c2f6no4s2 + $angle:scf5_c2f6no4s2 @angle:SCF5_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f5_c2f6no4s2 + $angle:scf6_c2f6no4s2 @angle:SCF6_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f6_c2f6no4s2 + $angle:sns1_c2f6no4s2 @angle:SNS1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 + $angle:cso1_c2f6no4s2 @angle:CSO1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o1_c2f6no4s2 + $angle:cso2_c2f6no4s2 @angle:CSO2_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o2_c2f6no4s2 + $angle:cso3_c2f6no4s2 @angle:CSO3_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o3_c2f6no4s2 + $angle:cso4_c2f6no4s2 @angle:CSO4_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o4_c2f6no4s2 + $angle:oso1_c2f6no4s2 @angle:OSO1_c2f6no4s2 $atom:o1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o2_c2f6no4s2 + $angle:oso2_c2f6no4s2 @angle:OSO2_c2f6no4s2 $atom:o4_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o3_c2f6no4s2 + $angle:scf1_c2f6no4s2 @angle:SCF1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f1_c2f6no4s2 + $angle:scf2_c2f6no4s2 @angle:SCF2_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f2_c2f6no4s2 + $angle:scf3_c2f6no4s2 @angle:SCF3_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f3_c2f6no4s2 + $angle:scf4_c2f6no4s2 @angle:SCF4_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f4_c2f6no4s2 + $angle:scf5_c2f6no4s2 @angle:SCF5_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f5_c2f6no4s2 + $angle:scf6_c2f6no4s2 @angle:SCF6_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f6_c2f6no4s2 + $angle:fcf1_c2f6no4s2 @angle:FCF1_c2f6no4s2 $atom:f1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f2_c2f6no4s2 + $angle:fcf2_c2f6no4s2 @angle:FCF2_c2f6no4s2 $atom:f2_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f3_c2f6no4s2 + $angle:fcf3_c2f6no4s2 @angle:FCF3_c2f6no4s2 $atom:f3_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f1_c2f6no4s2 + $angle:fcf4_c2f6no4s2 @angle:FCF4_c2f6no4s2 $atom:f4_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f5_c2f6no4s2 + $angle:fcf5_c2f6no4s2 @angle:FCF5_c2f6no4s2 $atom:f5_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f6_c2f6no4s2 + $angle:fcf6_c2f6no4s2 @angle:FCF6_c2f6no4s2 $atom:f6_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f4_c2f6no4s2 + } + write("Data Impropers") { + $improper:nscf1_c2f6no4s2 @improper:NSCF1_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f1_c2f6no4s2 + $improper:nscf2_c2f6no4s2 @improper:NSCF2_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f2_c2f6no4s2 + $improper:nscf3_c2f6no4s2 @improper:NSCF3_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f3_c2f6no4s2 + $improper:nscf4_c2f6no4s2 @improper:NSCF4_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f4_c2f6no4s2 + $improper:nscf5_c2f6no4s2 @improper:NSCF5_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f5_c2f6no4s2 + $improper:nscf6_c2f6no4s2 @improper:NSCF6_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f6_c2f6no4s2 + $improper:snso1_c2f6no4s2 @improper:SNSO1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o3_c2f6no4s2 + $improper:snso2_c2f6no4s2 @improper:SNSO2_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o4_c2f6no4s2 + $improper:snso3_c2f6no4s2 @improper:SNSO3_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o1_c2f6no4s2 + $improper:snso4_c2f6no4s2 @improper:SNSO4_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o2_c2f6no4s2 + $improper:oscf1_c2f6no4s2 @improper:OSCF1_c2f6no4s2 $atom:o1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f1_c2f6no4s2 + $improper:oscf2_c2f6no4s2 @improper:OSCF2_c2f6no4s2 $atom:o1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f2_c2f6no4s2 + $improper:oscf3_c2f6no4s2 @improper:OSCF3_c2f6no4s2 $atom:o1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f3_c2f6no4s2 + $improper:oscf4_c2f6no4s2 @improper:OSCF4_c2f6no4s2 $atom:o2_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f1_c2f6no4s2 + $improper:oscf5_c2f6no4s2 @improper:OSCF5_c2f6no4s2 $atom:o2_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f2_c2f6no4s2 + $improper:oscf6_c2f6no4s2 @improper:OSCF6_c2f6no4s2 $atom:o2_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f3_c2f6no4s2 + $improper:oscf7_c2f6no4s2 @improper:OSCF7_c2f6no4s2 $atom:o3_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f4_c2f6no4s2 + $improper:oscf8_c2f6no4s2 @improper:OSCF8_c2f6no4s2 $atom:o3_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f5_c2f6no4s2 + $improper:oscf9_c2f6no4s2 @improper:OSCF9_c2f6no4s2 $atom:o3_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f6_c2f6no4s2 + $improper:oscf10_c2f6no4s2 @improper:OSCF10_c2f6no4s2 $atom:o4_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f4_c2f6no4s2 + $improper:oscf11_c2f6no4s2 @improper:OSCF11_c2f6no4s2 $atom:o4_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f5_c2f6no4s2 + $improper:oscf12_c2f6no4s2 @improper:OSCF12_c2f6no4s2 $atom:o4_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f6_c2f6no4s2 + } + write("Data Dihedrals") { + $dihedral:snsc1_c2f6no4s2 @dihedral:SNSC1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 + $dihedral:snsc2_c2f6no4s2 @dihedral:SNSC2_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 + } + write_once("In Settings") { + bond_coeff @bond:NS1_c2f6no4s2 374.88 1.57 + bond_coeff @bond:NS2_c2f6no4s2 374.88 1.57 + bond_coeff @bond:SO1_c2f6no4s2 637.07 1.437 + bond_coeff @bond:SO2_c2f6no4s2 637.07 1.437 + bond_coeff @bond:SO3_c2f6no4s2 637.07 1.437 + bond_coeff @bond:SO4_c2f6no4s2 637.07 1.437 + bond_coeff @bond:SC1_c2f6no4s2 233.03 1.818 + bond_coeff @bond:SC2_c2f6no4s2 233.03 1.818 + bond_coeff @bond:CF1_c2f6no4s2 441.92 1.323 + bond_coeff @bond:CF2_c2f6no4s2 441.92 1.323 + bond_coeff @bond:CF3_c2f6no4s2 441.92 1.323 + bond_coeff @bond:CF4_c2f6no4s2 441.92 1.323 + bond_coeff @bond:CF5_c2f6no4s2 441.92 1.323 + bond_coeff @bond:CF6_c2f6no4s2 441.92 1.323 + angle_coeff @angle:NSO1_c2f6no4s2 94.29 113.6 + angle_coeff @angle:NSO2_c2f6no4s2 94.29 113.6 + angle_coeff @angle:NSO3_c2f6no4s2 94.29 113.6 + angle_coeff @angle:NSO4_c2f6no4s2 94.29 113.6 + angle_coeff @angle:NSC1_c2f6no4s2 91.30 103.5 + angle_coeff @angle:NSC2_c2f6no4s2 91.30 103.5 + angle_coeff @angle:SCF1_c2f6no4s2 92.83 111.7 + angle_coeff @angle:SCF2_c2f6no4s2 92.83 111.7 + angle_coeff @angle:SCF3_c2f6no4s2 92.83 111.7 + angle_coeff @angle:SCF4_c2f6no4s2 92.83 111.7 + angle_coeff @angle:SCF5_c2f6no4s2 92.83 111.7 + angle_coeff @angle:SCF6_c2f6no4s2 92.83 111.7 + angle_coeff @angle:SNS1_c2f6no4s2 80.19 125.6 + angle_coeff @angle:CSO1_c2f6no4s2 103.97 102.6 + angle_coeff @angle:CSO2_c2f6no4s2 103.97 102.6 + angle_coeff @angle:CSO3_c2f6no4s2 103.97 102.6 + angle_coeff @angle:CSO4_c2f6no4s2 103.97 102.6 + angle_coeff @angle:OSO1_c2f6no4s2 115.80 118.5 + angle_coeff @angle:OSO2_c2f6no4s2 115.80 118.5 + angle_coeff @angle:SCF1_c2f6no4s2 82.93 111.7 + angle_coeff @angle:SCF2_c2f6no4s2 82.93 111.7 + angle_coeff @angle:SCF3_c2f6no4s2 82.93 111.7 + angle_coeff @angle:SCF4_c2f6no4s2 82.93 111.7 + angle_coeff @angle:SCF5_c2f6no4s2 82.93 111.7 + angle_coeff @angle:SCF6_c2f6no4s2 82.93 111.7 + angle_coeff @angle:FCF1_c2f6no4s2 93.33 107.1 + angle_coeff @angle:FCF2_c2f6no4s2 93.33 107.1 + angle_coeff @angle:FCF3_c2f6no4s2 93.33 107.1 + angle_coeff @angle:FCF4_c2f6no4s2 93.33 107.1 + angle_coeff @angle:FCF5_c2f6no4s2 93.33 107.1 + angle_coeff @angle:FCF6_c2f6no4s2 93.33 107.1 + improper_coeff @improper:NSCF1_c2f6no4s2 0.632 1 3 + improper_coeff @improper:NSCF2_c2f6no4s2 0.632 1 3 + improper_coeff @improper:NSCF3_c2f6no4s2 0.632 1 3 + improper_coeff @improper:NSCF4_c2f6no4s2 0.632 1 3 + improper_coeff @improper:NSCF5_c2f6no4s2 0.632 1 3 + improper_coeff @improper:NSCF6_c2f6no4s2 0.632 1 3 + improper_coeff @improper:SNSO1_c2f6no4s2 -0.008 1 3 + improper_coeff @improper:SNSO2_c2f6no4s2 -0.008 1 3 + improper_coeff @improper:SNSO3_c2f6no4s2 -0.008 1 3 + improper_coeff @improper:SNSO4_c2f6no4s2 -0.008 1 3 + improper_coeff @improper:OSCF1_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF2_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF3_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF4_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF5_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF6_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF7_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF8_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF9_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF10_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF11_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF12_c2f6no4s2 0.694 1 3 + dihedral_coeff @dihedral:SNSC1_c2f6no4s2 fourier 3 15.666 1 0 -4.98 2 0 -1.528 3 0 + dihedral_coeff @dihedral:SNSC2_c2f6no4s2 fourier 3 15.666 1 0 -4.98 2 0 -1.528 3 0 + pair_coeff @atom:C1_c2f6no4s2 @atom:C1_c2f6no4s2 0.066 3.5 + pair_coeff @atom:C2_c2f6no4s2 @atom:C2_c2f6no4s2 0.066 3.5 + pair_coeff @atom:S1_c2f6no4s2 @atom:S1_c2f6no4s2 0.25 3.55 + pair_coeff @atom:S2_c2f6no4s2 @atom:S2_c2f6no4s2 0.25 3.55 + pair_coeff @atom:O1_c2f6no4s2 @atom:O1_c2f6no4s2 0.21 2.96 + pair_coeff @atom:O2_c2f6no4s2 @atom:O2_c2f6no4s2 0.21 2.96 + pair_coeff @atom:O3_c2f6no4s2 @atom:O3_c2f6no4s2 0.21 2.96 + pair_coeff @atom:O4_c2f6no4s2 @atom:O4_c2f6no4s2 0.21 2.96 + pair_coeff @atom:N1_c2f6no4s2 @atom:N1_c2f6no4s2 0.17 3.25 + pair_coeff @atom:F1_c2f6no4s2 @atom:F1_c2f6no4s2 0.053 2.95 + pair_coeff @atom:F2_c2f6no4s2 @atom:F2_c2f6no4s2 0.053 2.95 + pair_coeff @atom:F3_c2f6no4s2 @atom:F3_c2f6no4s2 0.053 2.95 + pair_coeff @atom:F4_c2f6no4s2 @atom:F4_c2f6no4s2 0.053 2.95 + pair_coeff @atom:F5_c2f6no4s2 @atom:F5_c2f6no4s2 0.053 2.95 + pair_coeff @atom:F6_c2f6no4s2 @atom:F6_c2f6no4s2 0.053 2.95 + } +} # end of " C2F6NO4S2-" type definition diff --git a/electrolytes/ff/C2F6NO4S2-.pdb b/electrolytes/ff/C2F6NO4S2-.pdb new file mode 100644 index 0000000..eae326b --- /dev/null +++ b/electrolytes/ff/C2F6NO4S2-.pdb @@ -0,0 +1,32 @@ +REMARK APACHE GENERATED PDB FILE EDITED BY MUHAMMAD +ATOM 1 C00 UNK 1 -2.675 0.648 0.000 +ATOM 2 F01 UNK 1 -2.513 1.440 -1.142 +ATOM 3 F02 UNK 1 -2.513 1.440 1.142 +ATOM 4 F03 UNK 1 -3.956 0.086 -0.000 +ATOM 5 S04 UNK 1 -1.434 -0.675 0.000 +ATOM 6 O05 UNK 1 -1.401 -1.362 1.243 +ATOM 7 O06 UNK 1 -1.401 -1.362 -1.243 +ATOM 8 N07 UNK 1 0.000 0.153 0.000 +ATOM 9 S08 UNK 1 1.434 -0.675 -0.000 +ATOM 10 O09 UNK 1 1.401 -1.362 1.243 +ATOM 11 O10 UNK 1 1.401 -1.362 -1.243 +ATOM 12 C11 UNK 1 2.675 0.648 -0.000 +ATOM 13 F12 UNK 1 2.513 1.440 1.142 +ATOM 14 F13 UNK 1 3.956 0.086 -0.000 +ATOM 15 F14 UNK 1 2.513 1.440 -1.142 +CONECT 1 2 3 4 5 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 6 7 8 +CONECT 6 5 +CONECT 7 5 +CONECT 8 5 9 +CONECT 9 8 10 11 12 +CONECT 10 9 +CONECT 11 9 +CONECT 12 9 13 14 15 +CONECT 13 12 +CONECT 14 12 +CONECT 15 12 +END diff --git a/electrolytes/ff/C2F6NO4S2-gaff.lt b/electrolytes/ff/C2F6NO4S2-gaff.lt new file mode 100644 index 0000000..cefd326 --- /dev/null +++ b/electrolytes/ff/C2F6NO4S2-gaff.lt @@ -0,0 +1,199 @@ +C2F6NO4S2- inherits OPLSCM1A { + write("Data Atoms") { + $atom:c1_c2f6no4s2 $mol @atom:C1_c2f6no4s2 0.35 -2.675 0.648 0.000 + $atom:f1_c2f6no4s2 $mol @atom:F1_c2f6no4s2 -0.16 -2.513 1.440 -1.142 + $atom:f2_c2f6no4s2 $mol @atom:F2_c2f6no4s2 -0.16 -2.513 1.440 1.142 + $atom:f3_c2f6no4s2 $mol @atom:F3_c2f6no4s2 -0.16 -3.956 0.086 -0.000 + $atom:s1_c2f6no4s2 $mol @atom:S1_c2f6no4s2 1.02 -1.434 -0.675 0.000 + $atom:o1_c2f6no4s2 $mol @atom:O1_c2f6no4s2 -0.53 -1.401 -1.362 1.243 + $atom:o2_c2f6no4s2 $mol @atom:O2_c2f6no4s2 -0.53 -1.401 -1.362 -1.243 + $atom:n1_c2f6no4s2 $mol @atom:N1_c2f6no4s2 -0.66 0.000 0.153 0.000 + $atom:s2_c2f6no4s2 $mol @atom:S2_c2f6no4s2 1.02 1.434 -0.675 -0.000 + $atom:o3_c2f6no4s2 $mol @atom:O3_c2f6no4s2 -0.53 1.401 -1.362 1.243 + $atom:o4_c2f6no4s2 $mol @atom:O4_c2f6no4s2 -0.53 1.401 -1.362 -1.243 + $atom:c2_c2f6no4s2 $mol @atom:C2_c2f6no4s2 0.35 2.675 0.648 -0.000 + $atom:f4_c2f6no4s2 $mol @atom:F4_c2f6no4s2 -0.16 2.513 1.440 1.142 + $atom:f5_c2f6no4s2 $mol @atom:F5_c2f6no4s2 -0.16 3.956 0.086 -0.000 + $atom:f6_c2f6no4s2 $mol @atom:F6_c2f6no4s2 -0.16 2.513 1.440 -1.142 + } +write_once("Data Masses") { + @atom:C1_c2f6no4s2 12.011 + @atom:C2_c2f6no4s2 12.011 + @atom:S1_c2f6no4s2 32.06 + @atom:S2_c2f6no4s2 32.06 + @atom:O1_c2f6no4s2 15.999 + @atom:O2_c2f6no4s2 15.999 + @atom:O3_c2f6no4s2 15.999 + @atom:O4_c2f6no4s2 15.999 + @atom:F1_c2f6no4s2 18.998 + @atom:F2_c2f6no4s2 18.998 + @atom:F3_c2f6no4s2 18.998 + @atom:F4_c2f6no4s2 18.998 + @atom:F5_c2f6no4s2 18.998 + @atom:F6_c2f6no4s2 18.998 + @atom:N1_c2f6no4s2 14.000 + } + write("Data Bonds") { + $bond:ns1 @bond:NS1_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 + $bond:ns2 @bond:NS2_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 + $bond:so1 @bond:SO1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o1_c2f6no4s2 + $bond:so2 @bond:SO2_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o2_c2f6no4s2 + $bond:so3 @bond:SO3_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o3_c2f6no4s2 + $bond:so4 @bond:SO4_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o4_c2f6no4s2 + $bond:sc1 @bond:SC1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 + $bond:sc2 @bond:SC2_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 + $bond:cf1 @bond:CF1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f1_c2f6no4s2 + $bond:cf2 @bond:CF2_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f2_c2f6no4s2 + $bond:cf3 @bond:CF3_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f3_c2f6no4s2 + $bond:cf4 @bond:CF4_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f4_c2f6no4s2 + $bond:cf5 @bond:CF5_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f5_c2f6no4s2 + $bond:cf6 @bond:CF6_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f6_c2f6no4s2 + } + write("Data Angles") { + $angle:nso1_c2f6no4s2 @angle:NSO1_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o1_c2f6no4s2 + $angle:nso2_c2f6no4s2 @angle:NSO2_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o2_c2f6no4s2 + $angle:nso3_c2f6no4s2 @angle:NSO3_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o3_c2f6no4s2 + $angle:nso4_c2f6no4s2 @angle:NSO4_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o4_c2f6no4s2 + $angle:nsc1_c2f6no4s2 @angle:NSC1_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 + $angle:nsc2_c2f6no4s2 @angle:NSC2_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 + $angle:scf1_c2f6no4s2 @angle:SCF1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f1_c2f6no4s2 + $angle:scf2_c2f6no4s2 @angle:SCF2_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f2_c2f6no4s2 + $angle:scf3_c2f6no4s2 @angle:SCF3_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f3_c2f6no4s2 + $angle:scf4_c2f6no4s2 @angle:SCF4_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f4_c2f6no4s2 + $angle:scf5_c2f6no4s2 @angle:SCF5_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f5_c2f6no4s2 + $angle:scf6_c2f6no4s2 @angle:SCF6_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f6_c2f6no4s2 + $angle:sns1_c2f6no4s2 @angle:SNS1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 + $angle:cso1_c2f6no4s2 @angle:CSO1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o1_c2f6no4s2 + $angle:cso2_c2f6no4s2 @angle:CSO2_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o2_c2f6no4s2 + $angle:cso3_c2f6no4s2 @angle:CSO3_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o3_c2f6no4s2 + $angle:cso4_c2f6no4s2 @angle:CSO4_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o4_c2f6no4s2 + $angle:oso1_c2f6no4s2 @angle:OSO1_c2f6no4s2 $atom:o1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o2_c2f6no4s2 + $angle:oso2_c2f6no4s2 @angle:OSO2_c2f6no4s2 $atom:o4_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o3_c2f6no4s2 + $angle:scf1_c2f6no4s2 @angle:SCF1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f1_c2f6no4s2 + $angle:scf2_c2f6no4s2 @angle:SCF2_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f2_c2f6no4s2 + $angle:scf3_c2f6no4s2 @angle:SCF3_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f3_c2f6no4s2 + $angle:scf4_c2f6no4s2 @angle:SCF4_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f4_c2f6no4s2 + $angle:scf5_c2f6no4s2 @angle:SCF5_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f5_c2f6no4s2 + $angle:scf6_c2f6no4s2 @angle:SCF6_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f6_c2f6no4s2 + $angle:fcf1_c2f6no4s2 @angle:FCF1_c2f6no4s2 $atom:f1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f2_c2f6no4s2 + $angle:fcf2_c2f6no4s2 @angle:FCF2_c2f6no4s2 $atom:f2_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f3_c2f6no4s2 + $angle:fcf3_c2f6no4s2 @angle:FCF3_c2f6no4s2 $atom:f3_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f1_c2f6no4s2 + $angle:fcf4_c2f6no4s2 @angle:FCF4_c2f6no4s2 $atom:f4_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f5_c2f6no4s2 + $angle:fcf5_c2f6no4s2 @angle:FCF5_c2f6no4s2 $atom:f5_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f6_c2f6no4s2 + $angle:fcf6_c2f6no4s2 @angle:FCF6_c2f6no4s2 $atom:f6_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f4_c2f6no4s2 + } + write("Data Impropers") { + $improper:nscf1_c2f6no4s2 @improper:NSCF1_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f1_c2f6no4s2 + $improper:nscf2_c2f6no4s2 @improper:NSCF2_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f2_c2f6no4s2 + $improper:nscf3_c2f6no4s2 @improper:NSCF3_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f3_c2f6no4s2 + $improper:nscf4_c2f6no4s2 @improper:NSCF4_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f4_c2f6no4s2 + $improper:nscf5_c2f6no4s2 @improper:NSCF5_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f5_c2f6no4s2 + $improper:nscf6_c2f6no4s2 @improper:NSCF6_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f6_c2f6no4s2 + $improper:snso1_c2f6no4s2 @improper:SNSO1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o3_c2f6no4s2 + $improper:snso2_c2f6no4s2 @improper:SNSO2_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:o4_c2f6no4s2 + $improper:snso3_c2f6no4s2 @improper:SNSO3_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o1_c2f6no4s2 + $improper:snso4_c2f6no4s2 @improper:SNSO4_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:o2_c2f6no4s2 + $improper:oscf1_c2f6no4s2 @improper:OSCF1_c2f6no4s2 $atom:o1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f1_c2f6no4s2 + $improper:oscf2_c2f6no4s2 @improper:OSCF2_c2f6no4s2 $atom:o1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f2_c2f6no4s2 + $improper:oscf3_c2f6no4s2 @improper:OSCF3_c2f6no4s2 $atom:o1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f3_c2f6no4s2 + $improper:oscf4_c2f6no4s2 @improper:OSCF4_c2f6no4s2 $atom:o2_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f1_c2f6no4s2 + $improper:oscf5_c2f6no4s2 @improper:OSCF5_c2f6no4s2 $atom:o2_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f2_c2f6no4s2 + $improper:oscf6_c2f6no4s2 @improper:OSCF6_c2f6no4s2 $atom:o2_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 $atom:f3_c2f6no4s2 + $improper:oscf7_c2f6no4s2 @improper:OSCF7_c2f6no4s2 $atom:o3_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f4_c2f6no4s2 + $improper:oscf8_c2f6no4s2 @improper:OSCF8_c2f6no4s2 $atom:o3_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f5_c2f6no4s2 + $improper:oscf9_c2f6no4s2 @improper:OSCF9_c2f6no4s2 $atom:o3_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f6_c2f6no4s2 + $improper:oscf10_c2f6no4s2 @improper:OSCF10_c2f6no4s2 $atom:o4_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f4_c2f6no4s2 + $improper:oscf11_c2f6no4s2 @improper:OSCF11_c2f6no4s2 $atom:o4_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f5_c2f6no4s2 + $improper:oscf12_c2f6no4s2 @improper:OSCF12_c2f6no4s2 $atom:o4_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 $atom:f6_c2f6no4s2 + } + write("Data Dihedrals") { + $dihedral:snsc1_c2f6no4s2 @dihedral:SNSC1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:c1_c2f6no4s2 + $dihedral:snsc2_c2f6no4s2 @dihedral:SNSC2_c2f6no4s2 $atom:s1_c2f6no4s2 $atom:n1_c2f6no4s2 $atom:s2_c2f6no4s2 $atom:c2_c2f6no4s2 + } + write_once("In Settings") { + bond_coeff @bond:NS1_c2f6no4s2 374.88 1.57 + bond_coeff @bond:NS2_c2f6no4s2 374.88 1.57 + bond_coeff @bond:SO1_c2f6no4s2 637.07 1.437 + bond_coeff @bond:SO2_c2f6no4s2 637.07 1.437 + bond_coeff @bond:SO3_c2f6no4s2 637.07 1.437 + bond_coeff @bond:SO4_c2f6no4s2 637.07 1.437 + bond_coeff @bond:SC1_c2f6no4s2 233.03 1.818 + bond_coeff @bond:SC2_c2f6no4s2 233.03 1.818 + bond_coeff @bond:CF1_c2f6no4s2 441.92 1.323 + bond_coeff @bond:CF2_c2f6no4s2 441.92 1.323 + bond_coeff @bond:CF3_c2f6no4s2 441.92 1.323 + bond_coeff @bond:CF4_c2f6no4s2 441.92 1.323 + bond_coeff @bond:CF5_c2f6no4s2 441.92 1.323 + bond_coeff @bond:CF6_c2f6no4s2 441.92 1.323 + angle_coeff @angle:NSO1_c2f6no4s2 94.29 113.6 + angle_coeff @angle:NSO2_c2f6no4s2 94.29 113.6 + angle_coeff @angle:NSO3_c2f6no4s2 94.29 113.6 + angle_coeff @angle:NSO4_c2f6no4s2 94.29 113.6 + angle_coeff @angle:NSC1_c2f6no4s2 91.30 103.5 + angle_coeff @angle:NSC2_c2f6no4s2 91.30 103.5 + angle_coeff @angle:SCF1_c2f6no4s2 92.83 111.7 + angle_coeff @angle:SCF2_c2f6no4s2 92.83 111.7 + angle_coeff @angle:SCF3_c2f6no4s2 92.83 111.7 + angle_coeff @angle:SCF4_c2f6no4s2 92.83 111.7 + angle_coeff @angle:SCF5_c2f6no4s2 92.83 111.7 + angle_coeff @angle:SCF6_c2f6no4s2 92.83 111.7 + angle_coeff @angle:SNS1_c2f6no4s2 80.19 125.6 + angle_coeff @angle:CSO1_c2f6no4s2 103.97 102.6 + angle_coeff @angle:CSO2_c2f6no4s2 103.97 102.6 + angle_coeff @angle:CSO3_c2f6no4s2 103.97 102.6 + angle_coeff @angle:CSO4_c2f6no4s2 103.97 102.6 + angle_coeff @angle:OSO1_c2f6no4s2 115.80 118.5 + angle_coeff @angle:OSO2_c2f6no4s2 115.80 118.5 + angle_coeff @angle:SCF1_c2f6no4s2 82.93 111.7 + angle_coeff @angle:SCF2_c2f6no4s2 82.93 111.7 + angle_coeff @angle:SCF3_c2f6no4s2 82.93 111.7 + angle_coeff @angle:SCF4_c2f6no4s2 82.93 111.7 + angle_coeff @angle:SCF5_c2f6no4s2 82.93 111.7 + angle_coeff @angle:SCF6_c2f6no4s2 82.93 111.7 + angle_coeff @angle:FCF1_c2f6no4s2 93.33 107.1 + angle_coeff @angle:FCF2_c2f6no4s2 93.33 107.1 + angle_coeff @angle:FCF3_c2f6no4s2 93.33 107.1 + angle_coeff @angle:FCF4_c2f6no4s2 93.33 107.1 + angle_coeff @angle:FCF5_c2f6no4s2 93.33 107.1 + angle_coeff @angle:FCF6_c2f6no4s2 93.33 107.1 + improper_coeff @improper:NSCF1_c2f6no4s2 0.632 1 3 + improper_coeff @improper:NSCF2_c2f6no4s2 0.632 1 3 + improper_coeff @improper:NSCF3_c2f6no4s2 0.632 1 3 + improper_coeff @improper:NSCF4_c2f6no4s2 0.632 1 3 + improper_coeff @improper:NSCF5_c2f6no4s2 0.632 1 3 + improper_coeff @improper:NSCF6_c2f6no4s2 0.632 1 3 + improper_coeff @improper:SNSO1_c2f6no4s2 -0.008 1 3 + improper_coeff @improper:SNSO2_c2f6no4s2 -0.008 1 3 + improper_coeff @improper:SNSO3_c2f6no4s2 -0.008 1 3 + improper_coeff @improper:SNSO4_c2f6no4s2 -0.008 1 3 + improper_coeff @improper:OSCF1_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF2_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF3_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF4_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF5_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF6_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF7_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF8_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF9_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF10_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF11_c2f6no4s2 0.694 1 3 + improper_coeff @improper:OSCF12_c2f6no4s2 0.694 1 3 + dihedral_coeff @dihedral:SNSC1_c2f6no4s2 fourier 3 15.666 1 0 -4.98 2 0 -1.528 3 0 + dihedral_coeff @dihedral:SNSC2_c2f6no4s2 fourier 3 15.666 1 0 -4.98 2 0 -1.528 3 0 + pair_coeff @atom:C1_c2f6no4s2 @atom:C1_c2f6no4s2 0.066 3.5 + pair_coeff @atom:C2_c2f6no4s2 @atom:C2_c2f6no4s2 0.066 3.5 + pair_coeff @atom:S1_c2f6no4s2 @atom:S1_c2f6no4s2 0.25 3.55 + pair_coeff @atom:S2_c2f6no4s2 @atom:S2_c2f6no4s2 0.25 3.55 + pair_coeff @atom:O1_c2f6no4s2 @atom:O1_c2f6no4s2 0.21 2.96 + pair_coeff @atom:O2_c2f6no4s2 @atom:O2_c2f6no4s2 0.21 2.96 + pair_coeff @atom:O3_c2f6no4s2 @atom:O3_c2f6no4s2 0.21 2.96 + pair_coeff @atom:O4_c2f6no4s2 @atom:O4_c2f6no4s2 0.21 2.96 + pair_coeff @atom:N1_c2f6no4s2 @atom:N1_c2f6no4s2 0.17 3.25 + pair_coeff @atom:F1_c2f6no4s2 @atom:F1_c2f6no4s2 0.053 2.95 + pair_coeff @atom:F2_c2f6no4s2 @atom:F2_c2f6no4s2 0.053 2.95 + pair_coeff @atom:F3_c2f6no4s2 @atom:F3_c2f6no4s2 0.053 2.95 + pair_coeff @atom:F4_c2f6no4s2 @atom:F4_c2f6no4s2 0.053 2.95 + pair_coeff @atom:F5_c2f6no4s2 @atom:F5_c2f6no4s2 0.053 2.95 + pair_coeff @atom:F6_c2f6no4s2 @atom:F6_c2f6no4s2 0.053 2.95 + } +} # end of " C2F6NO4S2-" type definition diff --git a/electrolytes/ff/C2H3N.lt b/electrolytes/ff/C2H3N.lt new file mode 100644 index 0000000..f8c1c0b --- /dev/null +++ b/electrolytes/ff/C2H3N.lt @@ -0,0 +1,82 @@ +C2H3N inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_b5cf3 @atom:type1_c_unk_b5cf3 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_b5cf3 @atom:type2_c_unk_b5cf3 0.066 3.3000000 + pair_coeff @atom:type3_n_unk_b5cf3 @atom:type3_n_unk_b5cf3 0.170 3.2000000 + pair_coeff @atom:type4_h_unk_b5cf3 @atom:type4_h_unk_b5cf3 0.030 2.5000000 + pair_coeff @atom:type5_h_unk_b5cf3 @atom:type5_h_unk_b5cf3 0.030 2.5000000 + pair_coeff @atom:type6_h_unk_b5cf3 @atom:type6_h_unk_b5cf3 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_b5cf3 390.0000 1.4700 + bond_coeff @bond:type2_unk_b5cf3 650.0000 1.1570 + bond_coeff @bond:type3_unk_b5cf3 340.0000 1.0900 + bond_coeff @bond:type4_unk_b5cf3 340.0000 1.0900 + bond_coeff @bond:type5_unk_b5cf3 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_b5cf3 150.000 180.000 + angle_coeff @angle:type2_unk_b5cf3 35.000 108.500 + angle_coeff @angle:type3_unk_b5cf3 35.000 108.500 + angle_coeff @angle:type4_unk_b5cf3 35.000 108.500 + angle_coeff @angle:type5_unk_b5cf3 33.000 107.800 + angle_coeff @angle:type6_unk_b5cf3 33.000 107.800 + angle_coeff @angle:type7_unk_b5cf3 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_b5cf3 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_b5cf3 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_b5cf3 opls 0.000 0.000 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_b5cf3 0.000 -1 2 + improper_coeff @improper:type2_unk_b5cf3 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_b5cf3 12.011 + @atom:type2_c_unk_b5cf3 12.011 + @atom:type3_n_unk_b5cf3 14.007 + @atom:type4_h_unk_b5cf3 1.008 + @atom:type5_h_unk_b5cf3 1.008 + @atom:type6_h_unk_b5cf3 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_b5cf3 -0.10460000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_b5cf3 0.09600000 -0.520 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_n_unk_b5cf3 -0.36060000 -1.781 1.00000 0.00159 + $atom:id4 $mol:m1 @atom:type4_h_unk_b5cf3 0.12310000 1.373 0.22093 0.66862 + $atom:id5 $mol:m1 @atom:type5_h_unk_b5cf3 0.12310000 1.374 1.96711 0.34204 + $atom:id6 $mol:m1 @atom:type6_h_unk_b5cf3 0.12310000 1.373 0.80839 -1.00910 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_b5cf3 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_b5cf3 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_b5cf3 $atom:id4 $atom:id1 + $bond:id4 @bond:type4_unk_b5cf3 $atom:id5 $atom:id1 + $bond:id5 @bond:type5_unk_b5cf3 $atom:id6 $atom:id1 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_b5cf3 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_b5cf3 $atom:id2 $atom:id1 $atom:id4 + $angle:id3 @angle:type3_unk_b5cf3 $atom:id2 $atom:id1 $atom:id5 + $angle:id4 @angle:type4_unk_b5cf3 $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_b5cf3 $atom:id4 $atom:id1 $atom:id5 + $angle:id6 @angle:type6_unk_b5cf3 $atom:id5 $atom:id1 $atom:id6 + $angle:id7 @angle:type7_unk_b5cf3 $atom:id4 $atom:id1 $atom:id6 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_b5cf3 $atom:id4 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id2 @dihedral:type2_unk_b5cf3 $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id3 @dihedral:type3_unk_b5cf3 $atom:id5 $atom:id1 $atom:id2 $atom:id3 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_b5cf3 $atom:id1 $atom:id2 $atom:id4 $atom:id5 + $improper:id2 @improper:type2_unk_b5cf3 $atom:id1 $atom:id2 $atom:id4 $atom:id6 + } +} # end of "C2H3N inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C2H3N.pdb b/electrolytes/ff/C2H3N.pdb new file mode 100644 index 0000000..784c111 --- /dev/null +++ b/electrolytes/ff/C2H3N.pdb @@ -0,0 +1,14 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.520 1.000 0.000 +ATOM 3 N02 UNK 1 -1.781 1.000 0.002 +ATOM 4 H03 UNK 1 1.373 0.221 0.668 +ATOM 5 H04 UNK 1 1.374 1.967 0.342 +ATOM 6 H05 UNK 1 1.373 0.808 -1.009 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 1 4 +CONECT 1 5 +CONECT 1 6 +END \ No newline at end of file diff --git a/electrolytes/ff/C2H3O2-.lt b/electrolytes/ff/C2H3O2-.lt new file mode 100644 index 0000000..4ee679c --- /dev/null +++ b/electrolytes/ff/C2H3O2-.lt @@ -0,0 +1,99 @@ +C2H3O2- inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_0b56b @atom:type1_c_unk_0b56b 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_0b56b @atom:type2_c_unk_0b56b 0.070 3.5500000 + pair_coeff @atom:type3_o_unk_0b56b @atom:type3_o_unk_0b56b 0.210 2.9600000 + pair_coeff @atom:type4_o_unk_0b56b @atom:type4_o_unk_0b56b 0.210 2.9600000 + pair_coeff @atom:type5_h_unk_0b56b @atom:type5_h_unk_0b56b 0.030 2.5000000 + pair_coeff @atom:type6_h_unk_0b56b @atom:type6_h_unk_0b56b 0.030 2.5000000 + pair_coeff @atom:type7_h_unk_0b56b @atom:type7_h_unk_0b56b 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_0b56b 317.0000 1.5220 + bond_coeff @bond:type2_unk_0b56b 656.0000 1.2500 + bond_coeff @bond:type3_unk_0b56b 656.0000 1.2500 + bond_coeff @bond:type4_unk_0b56b 340.0000 1.0900 + bond_coeff @bond:type5_unk_0b56b 340.0000 1.0900 + bond_coeff @bond:type6_unk_0b56b 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_0b56b 70.000 117.000 + angle_coeff @angle:type2_unk_0b56b 70.000 117.000 + angle_coeff @angle:type3_unk_0b56b 35.000 109.500 + angle_coeff @angle:type4_unk_0b56b 35.000 109.500 + angle_coeff @angle:type5_unk_0b56b 35.000 109.500 + angle_coeff @angle:type6_unk_0b56b 33.000 107.800 + angle_coeff @angle:type7_unk_0b56b 33.000 107.800 + angle_coeff @angle:type8_unk_0b56b 80.000 126.000 + angle_coeff @angle:type9_unk_0b56b 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_0b56b opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_0b56b opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_0b56b opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_0b56b opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type5_unk_0b56b opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_0b56b opls 0.000 0.000 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_0b56b 10.500 -1 2 + improper_coeff @improper:type2_unk_0b56b 0.000 -1 2 + improper_coeff @improper:type3_unk_0b56b 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_0b56b 12.011 + @atom:type2_c_unk_0b56b 12.011 + @atom:type3_o_unk_0b56b 15.999 + @atom:type4_o_unk_0b56b 15.999 + @atom:type5_h_unk_0b56b 1.008 + @atom:type6_h_unk_0b56b 1.008 + @atom:type7_h_unk_0b56b 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_0b56b -0.28340000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_0b56b 0.42360000 -0.519 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_0b56b -0.63790000 -1.057 1.00000 1.14180 + $atom:id4 $mol:m1 @atom:type4_o_unk_0b56b -0.63790000 -1.047 0.99855 -1.14722 + $atom:id5 $mol:m1 @atom:type5_h_unk_0b56b 0.04520000 1.399 1.00000 1.01909 + $atom:id6 $mol:m1 @atom:type6_h_unk_0b56b 0.04520000 1.370 1.89086 -0.51608 + $atom:id7 $mol:m1 @atom:type7_h_unk_0b56b 0.04520000 1.370 0.10904 -0.51614 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_0b56b $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_0b56b $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_0b56b $atom:id4 $atom:id2 + $bond:id4 @bond:type4_unk_0b56b $atom:id5 $atom:id1 + $bond:id5 @bond:type5_unk_0b56b $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_0b56b $atom:id7 $atom:id1 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_0b56b $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_0b56b $atom:id1 $atom:id2 $atom:id4 + $angle:id3 @angle:type3_unk_0b56b $atom:id2 $atom:id1 $atom:id5 + $angle:id4 @angle:type4_unk_0b56b $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_0b56b $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_0b56b $atom:id6 $atom:id1 $atom:id7 + $angle:id7 @angle:type7_unk_0b56b $atom:id5 $atom:id1 $atom:id6 + $angle:id8 @angle:type8_unk_0b56b $atom:id3 $atom:id2 $atom:id4 + $angle:id9 @angle:type9_unk_0b56b $atom:id5 $atom:id1 $atom:id7 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_0b56b $atom:id5 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id2 @dihedral:type2_unk_0b56b $atom:id5 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id3 @dihedral:type3_unk_0b56b $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_0b56b $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id5 @dihedral:type5_unk_0b56b $atom:id6 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id6 @dihedral:type6_unk_0b56b $atom:id7 $atom:id1 $atom:id2 $atom:id4 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_0b56b $atom:id2 $atom:id1 $atom:id3 $atom:id4 + $improper:id2 @improper:type2_unk_0b56b $atom:id1 $atom:id2 $atom:id5 $atom:id6 + $improper:id3 @improper:type3_unk_0b56b $atom:id1 $atom:id2 $atom:id5 $atom:id7 + } +} # end of "C2H3O2- inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C2H3O2-.pdb b/electrolytes/ff/C2H3O2-.pdb new file mode 100644 index 0000000..7e4d847 --- /dev/null +++ b/electrolytes/ff/C2H3O2-.pdb @@ -0,0 +1,16 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.519 1.000 0.000 +ATOM 3 O02 UNK 1 -1.057 1.000 1.142 +ATOM 4 O03 UNK 1 -1.047 0.999 -1.147 +ATOM 5 H04 UNK 1 1.399 1.000 1.019 +ATOM 6 H05 UNK 1 1.370 1.891 -0.516 +ATOM 7 H06 UNK 1 1.370 0.109 -0.516 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 2 4 +CONECT 1 5 +CONECT 1 6 +CONECT 1 7 +END \ No newline at end of file diff --git a/electrolytes/ff/C2H4Br2.pdb b/electrolytes/ff/C2H4Br2.pdb new file mode 100644 index 0000000..d147982 --- /dev/null +++ b/electrolytes/ff/C2H4Br2.pdb @@ -0,0 +1,19 @@ +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-09-18 +HETATM 1 BR1 UNL 1 -1.470 1.547 -0.660 1.00 0.00 Br +HETATM 2 C1 UNL 1 -0.762 -0.079 0.130 1.00 0.00 C +HETATM 3 C2 UNL 1 0.730 -0.221 -0.148 1.00 0.00 C +HETATM 4 BR2 UNL 1 1.754 1.109 0.826 1.00 0.00 Br +HETATM 5 H1 UNL 1 -1.302 -0.943 -0.313 1.00 0.00 H +HETATM 6 H2 UNL 1 -0.948 -0.070 1.224 1.00 0.00 H +HETATM 7 H3 UNL 1 0.928 -0.116 -1.236 1.00 0.00 H +HETATM 8 H4 UNL 1 1.070 -1.227 0.177 1.00 0.00 H +TER 9 UNL 1 +CONECT 1 2 +CONECT 2 1 3 5 6 +CONECT 3 2 4 7 8 +CONECT 4 3 +CONECT 5 2 +CONECT 6 2 +CONECT 7 3 +CONECT 8 3 +END diff --git a/electrolytes/ff/C2H4Cl2-ethane.pdb b/electrolytes/ff/C2H4Cl2-ethane.pdb new file mode 100644 index 0000000..37d89d0 --- /dev/null +++ b/electrolytes/ff/C2H4Cl2-ethane.pdb @@ -0,0 +1,19 @@ +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-09-20 +HETATM 1 CL1 UNL 1 1.639 -0.069 1.311 1.00 0.00 Cl +HETATM 2 C1 UNL 1 0.738 0.016 -0.226 1.00 0.00 C +HETATM 3 C2 UNL 1 -0.761 -0.133 0.011 1.00 0.00 C +HETATM 4 CL2 UNL 1 -1.411 1.274 0.894 1.00 0.00 Cl +HETATM 5 H1 UNL 1 1.090 -0.807 -0.885 1.00 0.00 H +HETATM 6 H2 UNL 1 0.952 0.984 -0.726 1.00 0.00 H +HETATM 7 H3 UNL 1 -0.966 -1.059 0.589 1.00 0.00 H +HETATM 8 H4 UNL 1 -1.282 -0.205 -0.967 1.00 0.00 H +TER 9 UNL 1 +CONECT 1 2 +CONECT 2 1 3 5 6 +CONECT 3 2 4 7 8 +CONECT 4 3 +CONECT 5 2 +CONECT 6 2 +CONECT 7 3 +CONECT 8 3 +END diff --git a/electrolytes/ff/C2H4O2-2.lt b/electrolytes/ff/C2H4O2-2.lt new file mode 100644 index 0000000..5d83d1b --- /dev/null +++ b/electrolytes/ff/C2H4O2-2.lt @@ -0,0 +1,118 @@ +C2H4O2-2 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_o_unk_591fc @atom:type1_o_unk_591fc 0.170 3.1200000 + pair_coeff @atom:type2_c_unk_591fc @atom:type2_c_unk_591fc 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_591fc @atom:type3_c_unk_591fc 0.066 3.5000000 + pair_coeff @atom:type4_o_unk_591fc @atom:type4_o_unk_591fc 0.170 3.1200000 + pair_coeff @atom:type5_h_unk_591fc @atom:type5_h_unk_591fc 0.030 2.5000000 + pair_coeff @atom:type6_h_unk_591fc @atom:type6_h_unk_591fc 0.030 2.5000000 + pair_coeff @atom:type7_h_unk_591fc @atom:type7_h_unk_591fc 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_591fc @atom:type8_h_unk_591fc 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_591fc 320.0000 1.4100 + bond_coeff @bond:type2_unk_591fc 268.0000 1.5290 + bond_coeff @bond:type3_unk_591fc 320.0000 1.4100 + bond_coeff @bond:type4_unk_591fc 340.0000 1.0900 + bond_coeff @bond:type5_unk_591fc 340.0000 1.0900 + bond_coeff @bond:type6_unk_591fc 340.0000 1.0900 + bond_coeff @bond:type7_unk_591fc 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_591fc 50.000 109.500 + angle_coeff @angle:type2_unk_591fc 50.000 109.500 + angle_coeff @angle:type3_unk_591fc 35.000 109.500 + angle_coeff @angle:type4_unk_591fc 35.000 109.500 + angle_coeff @angle:type5_unk_591fc 37.500 110.700 + angle_coeff @angle:type6_unk_591fc 37.500 110.700 + angle_coeff @angle:type7_unk_591fc 35.000 109.500 + angle_coeff @angle:type8_unk_591fc 33.000 107.800 + angle_coeff @angle:type9_unk_591fc 33.000 107.800 + angle_coeff @angle:type10_unk_591fc 37.500 110.700 + angle_coeff @angle:type11_unk_591fc 37.500 110.700 + angle_coeff @angle:type12_unk_591fc 35.000 109.500 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_591fc opls 9.508 0.000 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_591fc opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type3_unk_591fc opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type4_unk_591fc opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type5_unk_591fc opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type6_unk_591fc opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type7_unk_591fc opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type8_unk_591fc opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type9_unk_591fc opls 0.000 0.000 0.300 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_591fc 0.000 -1 2 + improper_coeff @improper:type2_unk_591fc 0.000 -1 2 + improper_coeff @improper:type3_unk_591fc 0.000 -1 2 + improper_coeff @improper:type4_unk_591fc 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_o_unk_591fc 15.999 + @atom:type2_c_unk_591fc 12.011 + @atom:type3_c_unk_591fc 12.011 + @atom:type4_o_unk_591fc 15.999 + @atom:type5_h_unk_591fc 1.008 + @atom:type6_h_unk_591fc 1.008 + @atom:type7_h_unk_591fc 1.008 + @atom:type8_h_unk_591fc 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_o_unk_591fc -0.90200000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_591fc 0.10960000 -0.341 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_591fc 0.10960000 -0.869 1.00000 1.51138 + $atom:id4 $mol:m1 @atom:type4_o_unk_591fc -0.90210000 -2.210 1.00160 1.51281 + $atom:id5 $mol:m1 @atom:type5_h_unk_591fc -0.10390000 -0.841 0.14654 -0.49048 + $atom:id6 $mol:m1 @atom:type6_h_unk_591fc -0.10390000 -0.841 1.85346 -0.49048 + $atom:id7 $mol:m1 @atom:type7_h_unk_591fc -0.10370000 -0.367 1.85326 2.00093 + $atom:id8 $mol:m1 @atom:type8_h_unk_591fc -0.10370000 -0.369 0.14517 2.00020 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_591fc $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_591fc $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_591fc $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_591fc $atom:id5 $atom:id2 + $bond:id5 @bond:type5_unk_591fc $atom:id6 $atom:id2 + $bond:id6 @bond:type6_unk_591fc $atom:id7 $atom:id3 + $bond:id7 @bond:type7_unk_591fc $atom:id8 $atom:id3 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_591fc $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_591fc $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_591fc $atom:id1 $atom:id2 $atom:id5 + $angle:id4 @angle:type4_unk_591fc $atom:id1 $atom:id2 $atom:id6 + $angle:id5 @angle:type5_unk_591fc $atom:id2 $atom:id3 $atom:id7 + $angle:id6 @angle:type6_unk_591fc $atom:id2 $atom:id3 $atom:id8 + $angle:id7 @angle:type7_unk_591fc $atom:id4 $atom:id3 $atom:id8 + $angle:id8 @angle:type8_unk_591fc $atom:id5 $atom:id2 $atom:id6 + $angle:id9 @angle:type9_unk_591fc $atom:id7 $atom:id3 $atom:id8 + $angle:id10 @angle:type10_unk_591fc $atom:id3 $atom:id2 $atom:id5 + $angle:id11 @angle:type11_unk_591fc $atom:id3 $atom:id2 $atom:id6 + $angle:id12 @angle:type12_unk_591fc $atom:id4 $atom:id3 $atom:id7 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_591fc $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_591fc $atom:id6 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id3 @dihedral:type3_unk_591fc $atom:id7 $atom:id3 $atom:id2 $atom:id5 + $dihedral:id4 @dihedral:type4_unk_591fc $atom:id8 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id5 @dihedral:type5_unk_591fc $atom:id5 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id6 @dihedral:type6_unk_591fc $atom:id8 $atom:id3 $atom:id2 $atom:id5 + $dihedral:id7 @dihedral:type7_unk_591fc $atom:id7 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id8 @dihedral:type8_unk_591fc $atom:id7 $atom:id3 $atom:id2 $atom:id6 + $dihedral:id9 @dihedral:type9_unk_591fc $atom:id8 $atom:id3 $atom:id2 $atom:id6 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_591fc $atom:id2 $atom:id1 $atom:id3 $atom:id5 + $improper:id2 @improper:type2_unk_591fc $atom:id2 $atom:id1 $atom:id3 $atom:id6 + $improper:id3 @improper:type3_unk_591fc $atom:id3 $atom:id2 $atom:id4 $atom:id7 + $improper:id4 @improper:type4_unk_591fc $atom:id3 $atom:id2 $atom:id4 $atom:id8 + } +} # end of "C2H4O2-2 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C2H4O2-2.pdb b/electrolytes/ff/C2H4O2-2.pdb new file mode 100644 index 0000000..9e7fb79 --- /dev/null +++ b/electrolytes/ff/C2H4O2-2.pdb @@ -0,0 +1,18 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 O00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.341 1.000 0.000 +ATOM 3 C02 UNK 1 -0.869 1.000 1.511 +ATOM 4 O03 UNK 1 -2.210 1.002 1.513 +ATOM 5 H04 UNK 1 -0.841 0.147 -0.490 +ATOM 6 H05 UNK 1 -0.841 1.853 -0.490 +ATOM 7 H06 UNK 1 -0.367 1.853 2.001 +ATOM 8 H07 UNK 1 -0.369 0.145 2.000 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 2 5 +CONECT 2 6 +CONECT 3 7 +CONECT 3 8 +END \ No newline at end of file diff --git a/electrolytes/ff/C2H4O4S.lt b/electrolytes/ff/C2H4O4S.lt new file mode 100644 index 0000000..ab10650 --- /dev/null +++ b/electrolytes/ff/C2H4O4S.lt @@ -0,0 +1,177 @@ +C2H4O4S inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_e9477 @atom:type1_c_unk_e9477 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_e9477 @atom:type2_c_unk_e9477 0.066 3.5000000 + pair_coeff @atom:type3_o_unk_e9477 @atom:type3_o_unk_e9477 0.140 2.9000000 + pair_coeff @atom:type4_s_unk_e9477 @atom:type4_s_unk_e9477 0.250 3.5500000 + pair_coeff @atom:type5_o_unk_e9477 @atom:type5_o_unk_e9477 0.170 2.9600000 + pair_coeff @atom:type6_o_unk_e9477 @atom:type6_o_unk_e9477 0.170 2.9600000 + pair_coeff @atom:type7_o_unk_e9477 @atom:type7_o_unk_e9477 0.140 2.9000000 + pair_coeff @atom:type8_h_unk_e9477 @atom:type8_h_unk_e9477 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_e9477 @atom:type9_h_unk_e9477 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_e9477 @atom:type10_h_unk_e9477 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_e9477 @atom:type11_h_unk_e9477 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_e9477 268.0000 1.5290 + bond_coeff @bond:type2_unk_e9477 320.0000 1.4100 + bond_coeff @bond:type3_unk_e9477 293.9700 1.6600 + bond_coeff @bond:type4_unk_e9477 700.0000 1.4400 + bond_coeff @bond:type5_unk_e9477 700.0000 1.4400 + bond_coeff @bond:type6_unk_e9477 320.0000 1.4100 + bond_coeff @bond:type7_unk_e9477 340.0000 1.0900 + bond_coeff @bond:type8_unk_e9477 340.0000 1.0900 + bond_coeff @bond:type9_unk_e9477 340.0000 1.0900 + bond_coeff @bond:type10_unk_e9477 340.0000 1.0900 + bond_coeff @bond:type11_unk_e9477 293.9700 1.6600 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_e9477 50.000 109.500 + angle_coeff @angle:type2_unk_e9477 69.510 114.540 + angle_coeff @angle:type3_unk_e9477 78.670 104.360 + angle_coeff @angle:type4_unk_e9477 78.670 104.360 + angle_coeff @angle:type5_unk_e9477 50.000 109.500 + angle_coeff @angle:type6_unk_e9477 37.500 110.700 + angle_coeff @angle:type7_unk_e9477 37.500 110.700 + angle_coeff @angle:type8_unk_e9477 37.500 110.700 + angle_coeff @angle:type9_unk_e9477 37.500 110.700 + angle_coeff @angle:type10_unk_e9477 35.000 109.500 + angle_coeff @angle:type11_unk_e9477 104.000 119.000 + angle_coeff @angle:type12_unk_e9477 78.670 104.360 + angle_coeff @angle:type13_unk_e9477 33.000 107.800 + angle_coeff @angle:type14_unk_e9477 69.510 114.540 + angle_coeff @angle:type15_unk_e9477 35.000 109.500 + angle_coeff @angle:type16_unk_e9477 35.000 109.500 + angle_coeff @angle:type17_unk_e9477 35.000 109.500 + angle_coeff @angle:type18_unk_e9477 78.670 104.360 + angle_coeff @angle:type19_unk_e9477 33.000 107.800 + angle_coeff @angle:type20_unk_e9477 78.670 104.360 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_e9477 opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type2_unk_e9477 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_e9477 opls -0.550 0.000 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_e9477 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type5_unk_e9477 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type6_unk_e9477 opls -0.375 -1.358 0.004 0.000 + dihedral_coeff @dihedral:type7_unk_e9477 opls -0.375 -1.358 0.004 0.000 + dihedral_coeff @dihedral:type8_unk_e9477 opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type9_unk_e9477 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type10_unk_e9477 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_e9477 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type12_unk_e9477 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type13_unk_e9477 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type14_unk_e9477 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type15_unk_e9477 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type16_unk_e9477 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type17_unk_e9477 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type18_unk_e9477 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type19_unk_e9477 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type20_unk_e9477 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type21_unk_e9477 opls 0.000 0.000 0.760 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_e9477 0.000 -1 2 + improper_coeff @improper:type2_unk_e9477 0.000 -1 2 + improper_coeff @improper:type3_unk_e9477 0.000 -1 2 + improper_coeff @improper:type4_unk_e9477 0.000 -1 2 + improper_coeff @improper:type5_unk_e9477 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_e9477 12.011 + @atom:type2_c_unk_e9477 12.011 + @atom:type3_o_unk_e9477 15.999 + @atom:type4_s_unk_e9477 32.060 + @atom:type5_o_unk_e9477 15.999 + @atom:type6_o_unk_e9477 15.999 + @atom:type7_o_unk_e9477 15.999 + @atom:type8_h_unk_e9477 1.008 + @atom:type9_h_unk_e9477 1.008 + @atom:type10_h_unk_e9477 1.008 + @atom:type11_h_unk_e9477 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_e9477 0.02700000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_e9477 0.02580000 -0.526 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_e9477 -0.53250000 -0.900 1.00000 1.37618 + $atom:id4 $mol:m1 @atom:type4_s_unk_e9477 1.44130000 0.234 0.20622 2.23761 + $atom:id5 $mol:m1 @atom:type5_o_unk_e9477 -0.51760000 -0.239 -1.13713 2.48246 + $atom:id6 $mol:m1 @atom:type6_o_unk_e9477 -0.51760000 0.699 1.08024 3.29037 + $atom:id7 $mol:m1 @atom:type7_o_unk_e9477 -0.53340000 1.376 0.14437 1.07767 + $atom:id8 $mol:m1 @atom:type8_h_unk_e9477 0.15160000 1.393 2.00033 0.20927 + $atom:id9 $mol:m1 @atom:type9_h_unk_e9477 0.15160000 1.414 0.63323 -0.94224 + $atom:id10 $mol:m1 @atom:type10_h_unk_e9477 0.15180000 -0.920 0.08600 -0.45707 + $atom:id11 $mol:m1 @atom:type11_h_unk_e9477 0.15180000 -0.941 1.87263 -0.51093 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_e9477 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_e9477 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_e9477 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_e9477 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_e9477 $atom:id6 $atom:id4 + $bond:id6 @bond:type6_unk_e9477 $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_e9477 $atom:id8 $atom:id1 + $bond:id8 @bond:type8_unk_e9477 $atom:id9 $atom:id1 + $bond:id9 @bond:type9_unk_e9477 $atom:id10 $atom:id2 + $bond:id10 @bond:type10_unk_e9477 $atom:id11 $atom:id2 + $bond:id11 @bond:type11_unk_e9477 $atom:id7 $atom:id4 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_e9477 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_e9477 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_e9477 $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_e9477 $atom:id3 $atom:id4 $atom:id6 + $angle:id5 @angle:type5_unk_e9477 $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_e9477 $atom:id2 $atom:id1 $atom:id8 + $angle:id7 @angle:type7_unk_e9477 $atom:id2 $atom:id1 $atom:id9 + $angle:id8 @angle:type8_unk_e9477 $atom:id1 $atom:id2 $atom:id10 + $angle:id9 @angle:type9_unk_e9477 $atom:id1 $atom:id2 $atom:id11 + $angle:id10 @angle:type10_unk_e9477 $atom:id3 $atom:id2 $atom:id11 + $angle:id11 @angle:type11_unk_e9477 $atom:id5 $atom:id4 $atom:id6 + $angle:id12 @angle:type12_unk_e9477 $atom:id3 $atom:id4 $atom:id7 + $angle:id13 @angle:type13_unk_e9477 $atom:id10 $atom:id2 $atom:id11 + $angle:id14 @angle:type14_unk_e9477 $atom:id1 $atom:id7 $atom:id4 + $angle:id15 @angle:type15_unk_e9477 $atom:id3 $atom:id2 $atom:id10 + $angle:id16 @angle:type16_unk_e9477 $atom:id7 $atom:id1 $atom:id8 + $angle:id17 @angle:type17_unk_e9477 $atom:id7 $atom:id1 $atom:id9 + $angle:id18 @angle:type18_unk_e9477 $atom:id5 $atom:id4 $atom:id7 + $angle:id19 @angle:type19_unk_e9477 $atom:id8 $atom:id1 $atom:id9 + $angle:id20 @angle:type20_unk_e9477 $atom:id6 $atom:id4 $atom:id7 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_e9477 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_e9477 $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_e9477 $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_e9477 $atom:id10 $atom:id2 $atom:id1 $atom:id9 + $dihedral:id5 @dihedral:type5_unk_e9477 $atom:id11 $atom:id2 $atom:id1 $atom:id8 + $dihedral:id6 @dihedral:type6_unk_e9477 $atom:id3 $atom:id4 $atom:id7 $atom:id1 + $dihedral:id7 @dihedral:type7_unk_e9477 $atom:id7 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id8 @dihedral:type8_unk_e9477 $atom:id4 $atom:id7 $atom:id1 $atom:id2 + $dihedral:id9 @dihedral:type9_unk_e9477 $atom:id6 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id10 @dihedral:type10_unk_e9477 $atom:id11 $atom:id2 $atom:id1 $atom:id9 + $dihedral:id11 @dihedral:type11_unk_e9477 $atom:id6 $atom:id4 $atom:id7 $atom:id1 + $dihedral:id12 @dihedral:type12_unk_e9477 $atom:id10 $atom:id2 $atom:id1 $atom:id8 + $dihedral:id13 @dihedral:type13_unk_e9477 $atom:id5 $atom:id4 $atom:id7 $atom:id1 + $dihedral:id14 @dihedral:type14_unk_e9477 $atom:id11 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id15 @dihedral:type15_unk_e9477 $atom:id11 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id16 @dihedral:type16_unk_e9477 $atom:id10 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id17 @dihedral:type17_unk_e9477 $atom:id9 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id18 @dihedral:type18_unk_e9477 $atom:id8 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id19 @dihedral:type19_unk_e9477 $atom:id10 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id20 @dihedral:type20_unk_e9477 $atom:id8 $atom:id1 $atom:id7 $atom:id4 + $dihedral:id21 @dihedral:type21_unk_e9477 $atom:id9 $atom:id1 $atom:id7 $atom:id4 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_e9477 $atom:id4 $atom:id3 $atom:id5 $atom:id6 + $improper:id2 @improper:type2_unk_e9477 $atom:id1 $atom:id2 $atom:id7 $atom:id8 + $improper:id3 @improper:type3_unk_e9477 $atom:id1 $atom:id9 $atom:id7 $atom:id2 + $improper:id4 @improper:type4_unk_e9477 $atom:id2 $atom:id1 $atom:id10 $atom:id3 + $improper:id5 @improper:type5_unk_e9477 $atom:id2 $atom:id1 $atom:id11 $atom:id3 + } +} # end of "C2H4O4S inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C2H4O4S.pdb b/electrolytes/ff/C2H4O4S.pdb new file mode 100644 index 0000000..9f75c12 --- /dev/null +++ b/electrolytes/ff/C2H4O4S.pdb @@ -0,0 +1,25 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.526 1.000 0.000 +ATOM 3 O02 UNK 1 -0.900 1.000 1.376 +ATOM 4 S03 UNK 1 0.234 0.206 2.238 +ATOM 5 O04 UNK 1 -0.239 -1.137 2.482 +ATOM 6 O05 UNK 1 0.699 1.080 3.290 +ATOM 7 O06 UNK 1 1.376 0.144 1.078 +ATOM 8 H07 UNK 1 1.393 2.000 0.209 +ATOM 9 H08 UNK 1 1.414 0.633 -0.942 +ATOM 10 H09 UNK 1 -0.920 0.086 -0.457 +ATOM 11 H0A UNK 1 -0.941 1.873 -0.511 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 4 6 +CONECT 1 7 +CONECT 1 8 +CONECT 1 9 +CONECT 2 10 +CONECT 2 11 +CONECT 4 7 +END \ No newline at end of file diff --git a/electrolytes/ff/C2H5NO.lt b/electrolytes/ff/C2H5NO.lt new file mode 100644 index 0000000..249aff5 --- /dev/null +++ b/electrolytes/ff/C2H5NO.lt @@ -0,0 +1,125 @@ +C2H5NO inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_o_unk_c4579 @atom:type1_o_unk_c4579 0.210 2.9600000 + pair_coeff @atom:type2_c_unk_c4579 @atom:type2_c_unk_c4579 0.070 3.5500000 + pair_coeff @atom:type3_n_unk_c4579 @atom:type3_n_unk_c4579 0.170 3.2500000 + pair_coeff @atom:type4_c_unk_c4579 @atom:type4_c_unk_c4579 0.066 3.5000000 + pair_coeff @atom:type5_h_unk_c4579 @atom:type5_h_unk_c4579 0.030 2.5000000 + pair_coeff @atom:type6_h_unk_c4579 @atom:type6_h_unk_c4579 0.030 2.5000000 + pair_coeff @atom:type7_h_unk_c4579 @atom:type7_h_unk_c4579 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_c4579 @atom:type8_h_unk_c4579 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_c4579 @atom:type9_h_unk_c4579 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_c4579 570.0000 1.2290 + bond_coeff @bond:type2_unk_c4579 490.0000 1.3350 + bond_coeff @bond:type3_unk_c4579 317.0000 1.5220 + bond_coeff @bond:type4_unk_c4579 434.0000 1.0100 + bond_coeff @bond:type5_unk_c4579 434.0000 1.0100 + bond_coeff @bond:type6_unk_c4579 340.0000 1.0900 + bond_coeff @bond:type7_unk_c4579 340.0000 1.0900 + bond_coeff @bond:type8_unk_c4579 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_c4579 80.000 122.900 + angle_coeff @angle:type2_unk_c4579 80.000 120.400 + angle_coeff @angle:type3_unk_c4579 35.000 119.800 + angle_coeff @angle:type4_unk_c4579 35.000 119.800 + angle_coeff @angle:type5_unk_c4579 35.000 109.500 + angle_coeff @angle:type6_unk_c4579 35.000 109.500 + angle_coeff @angle:type7_unk_c4579 35.000 109.500 + angle_coeff @angle:type8_unk_c4579 33.000 107.800 + angle_coeff @angle:type9_unk_c4579 35.000 120.000 + angle_coeff @angle:type10_unk_c4579 70.000 116.600 + angle_coeff @angle:type11_unk_c4579 33.000 107.800 + angle_coeff @angle:type12_unk_c4579 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_c4579 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_c4579 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_c4579 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_c4579 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type5_unk_c4579 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_c4579 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type7_unk_c4579 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type8_unk_c4579 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_c4579 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type10_unk_c4579 opls 0.000 0.000 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_c4579 10.500 -1 2 + improper_coeff @improper:type2_unk_c4579 2.500 -1 2 + improper_coeff @improper:type3_unk_c4579 0.000 -1 2 + improper_coeff @improper:type4_unk_c4579 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_o_unk_c4579 15.999 + @atom:type2_c_unk_c4579 12.011 + @atom:type3_n_unk_c4579 14.007 + @atom:type4_c_unk_c4579 12.011 + @atom:type5_h_unk_c4579 1.008 + @atom:type6_h_unk_c4579 1.008 + @atom:type7_h_unk_c4579 1.008 + @atom:type8_h_unk_c4579 1.008 + @atom:type9_h_unk_c4579 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_o_unk_c4579 -0.44610000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_c4579 0.64710000 -0.224 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_n_unk_c4579 -1.34150000 -0.936 1.00000 1.16186 + $atom:id4 $mol:m1 @atom:type4_c_unk_c4579 -0.28280000 -1.059 0.99842 -1.24731 + $atom:id5 $mol:m1 @atom:type5_h_unk_c4579 0.53510000 -0.417 1.00000 2.03035 + $atom:id6 $mol:m1 @atom:type6_h_unk_c4579 0.53510000 -1.945 0.99893 1.19174 + $atom:id7 $mol:m1 @atom:type7_h_unk_c4579 0.11770000 -0.406 0.99731 -2.12445 + $atom:id8 $mol:m1 @atom:type8_h_unk_c4579 0.11770000 -1.686 1.89403 -1.27403 + $atom:id9 $mol:m1 @atom:type9_h_unk_c4579 0.11770000 -1.686 0.10281 -1.27177 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_c4579 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_c4579 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_c4579 $atom:id4 $atom:id2 + $bond:id4 @bond:type4_unk_c4579 $atom:id5 $atom:id3 + $bond:id5 @bond:type5_unk_c4579 $atom:id6 $atom:id3 + $bond:id6 @bond:type6_unk_c4579 $atom:id7 $atom:id4 + $bond:id7 @bond:type7_unk_c4579 $atom:id8 $atom:id4 + $bond:id8 @bond:type8_unk_c4579 $atom:id9 $atom:id4 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_c4579 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_c4579 $atom:id1 $atom:id2 $atom:id4 + $angle:id3 @angle:type3_unk_c4579 $atom:id2 $atom:id3 $atom:id5 + $angle:id4 @angle:type4_unk_c4579 $atom:id2 $atom:id3 $atom:id6 + $angle:id5 @angle:type5_unk_c4579 $atom:id2 $atom:id4 $atom:id7 + $angle:id6 @angle:type6_unk_c4579 $atom:id2 $atom:id4 $atom:id8 + $angle:id7 @angle:type7_unk_c4579 $atom:id2 $atom:id4 $atom:id9 + $angle:id8 @angle:type8_unk_c4579 $atom:id7 $atom:id4 $atom:id8 + $angle:id9 @angle:type9_unk_c4579 $atom:id5 $atom:id3 $atom:id6 + $angle:id10 @angle:type10_unk_c4579 $atom:id3 $atom:id2 $atom:id4 + $angle:id11 @angle:type11_unk_c4579 $atom:id8 $atom:id4 $atom:id9 + $angle:id12 @angle:type12_unk_c4579 $atom:id7 $atom:id4 $atom:id9 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_c4579 $atom:id5 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_c4579 $atom:id7 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id3 @dihedral:type3_unk_c4579 $atom:id8 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_c4579 $atom:id6 $atom:id3 $atom:id2 $atom:id4 + $dihedral:id5 @dihedral:type5_unk_c4579 $atom:id5 $atom:id3 $atom:id2 $atom:id4 + $dihedral:id6 @dihedral:type6_unk_c4579 $atom:id9 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id7 @dihedral:type7_unk_c4579 $atom:id6 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id8 @dihedral:type8_unk_c4579 $atom:id7 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id9 @dihedral:type9_unk_c4579 $atom:id8 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id10 @dihedral:type10_unk_c4579 $atom:id9 $atom:id4 $atom:id2 $atom:id1 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_c4579 $atom:id2 $atom:id1 $atom:id3 $atom:id4 + $improper:id2 @improper:type2_unk_c4579 $atom:id3 $atom:id2 $atom:id5 $atom:id6 + $improper:id3 @improper:type3_unk_c4579 $atom:id4 $atom:id2 $atom:id7 $atom:id8 + $improper:id4 @improper:type4_unk_c4579 $atom:id4 $atom:id9 $atom:id2 $atom:id7 + } +} # end of "C2H5NO inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C2H5NO.pdb b/electrolytes/ff/C2H5NO.pdb new file mode 100644 index 0000000..bc0abd4 --- /dev/null +++ b/electrolytes/ff/C2H5NO.pdb @@ -0,0 +1,20 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 O00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.224 1.000 0.000 +ATOM 3 N02 UNK 1 -0.936 1.000 1.162 +ATOM 4 C03 UNK 1 -1.059 0.998 -1.247 +ATOM 5 H04 UNK 1 -0.417 1.000 2.030 +ATOM 6 H05 UNK 1 -1.945 0.999 1.192 +ATOM 7 H06 UNK 1 -0.406 0.997 -2.124 +ATOM 8 H07 UNK 1 -1.686 1.894 -1.274 +ATOM 9 H08 UNK 1 -1.686 0.103 -1.272 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 2 4 +CONECT 3 5 +CONECT 3 6 +CONECT 4 7 +CONECT 4 8 +CONECT 4 9 +END \ No newline at end of file diff --git a/electrolytes/ff/C2H5O-.lt b/electrolytes/ff/C2H5O-.lt new file mode 100644 index 0000000..67befac --- /dev/null +++ b/electrolytes/ff/C2H5O-.lt @@ -0,0 +1,118 @@ +C2H5O- inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_e4865 @atom:type1_c_unk_e4865 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_e4865 @atom:type2_c_unk_e4865 0.066 3.5000000 + pair_coeff @atom:type3_o_unk_e4865 @atom:type3_o_unk_e4865 0.170 3.1200000 + pair_coeff @atom:type4_h_unk_e4865 @atom:type4_h_unk_e4865 0.030 2.5000000 + pair_coeff @atom:type5_h_unk_e4865 @atom:type5_h_unk_e4865 0.030 2.5000000 + pair_coeff @atom:type6_h_unk_e4865 @atom:type6_h_unk_e4865 0.030 2.5000000 + pair_coeff @atom:type7_h_unk_e4865 @atom:type7_h_unk_e4865 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_e4865 @atom:type8_h_unk_e4865 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_e4865 268.0000 1.5290 + bond_coeff @bond:type2_unk_e4865 320.0000 1.4100 + bond_coeff @bond:type3_unk_e4865 340.0000 1.0900 + bond_coeff @bond:type4_unk_e4865 340.0000 1.0900 + bond_coeff @bond:type5_unk_e4865 340.0000 1.0900 + bond_coeff @bond:type6_unk_e4865 340.0000 1.0900 + bond_coeff @bond:type7_unk_e4865 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_e4865 50.000 109.500 + angle_coeff @angle:type2_unk_e4865 37.500 110.700 + angle_coeff @angle:type3_unk_e4865 37.500 110.700 + angle_coeff @angle:type4_unk_e4865 37.500 110.700 + angle_coeff @angle:type5_unk_e4865 37.500 110.700 + angle_coeff @angle:type6_unk_e4865 37.500 110.700 + angle_coeff @angle:type7_unk_e4865 33.000 107.800 + angle_coeff @angle:type8_unk_e4865 33.000 107.800 + angle_coeff @angle:type9_unk_e4865 35.000 109.500 + angle_coeff @angle:type10_unk_e4865 35.000 109.500 + angle_coeff @angle:type11_unk_e4865 33.000 107.800 + angle_coeff @angle:type12_unk_e4865 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_e4865 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type2_unk_e4865 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type3_unk_e4865 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type4_unk_e4865 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type5_unk_e4865 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type6_unk_e4865 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type7_unk_e4865 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type8_unk_e4865 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type9_unk_e4865 opls 0.000 0.000 0.300 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_e4865 0.000 -1 2 + improper_coeff @improper:type2_unk_e4865 0.000 -1 2 + improper_coeff @improper:type3_unk_e4865 0.000 -1 2 + improper_coeff @improper:type4_unk_e4865 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_e4865 12.011 + @atom:type2_c_unk_e4865 12.011 + @atom:type3_o_unk_e4865 15.999 + @atom:type4_h_unk_e4865 1.008 + @atom:type5_h_unk_e4865 1.008 + @atom:type6_h_unk_e4865 1.008 + @atom:type7_h_unk_e4865 1.008 + @atom:type8_h_unk_e4865 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_e4865 -0.25660000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_e4865 0.20060000 -0.539 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_e4865 -0.80830000 -0.924 1.00000 1.26571 + $atom:id4 $mol:m1 @atom:type4_h_unk_e4865 0.01470000 1.370 1.00130 -1.03207 + $atom:id5 $mol:m1 @atom:type5_h_unk_e4865 0.01470000 1.410 0.10933 0.49285 + $atom:id6 $mol:m1 @atom:type6_h_unk_e4865 0.01470000 1.410 1.88949 0.49513 + $atom:id7 $mol:m1 @atom:type7_h_unk_e4865 -0.08990000 -0.827 0.14747 -0.63490 + $atom:id8 $mol:m1 @atom:type8_h_unk_e4865 -0.08990000 -0.827 1.85258 -0.63493 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_e4865 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_e4865 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_e4865 $atom:id4 $atom:id1 + $bond:id4 @bond:type4_unk_e4865 $atom:id5 $atom:id1 + $bond:id5 @bond:type5_unk_e4865 $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_e4865 $atom:id7 $atom:id2 + $bond:id7 @bond:type7_unk_e4865 $atom:id8 $atom:id2 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_e4865 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_e4865 $atom:id2 $atom:id1 $atom:id4 + $angle:id3 @angle:type3_unk_e4865 $atom:id2 $atom:id1 $atom:id5 + $angle:id4 @angle:type4_unk_e4865 $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_e4865 $atom:id1 $atom:id2 $atom:id7 + $angle:id6 @angle:type6_unk_e4865 $atom:id1 $atom:id2 $atom:id8 + $angle:id7 @angle:type7_unk_e4865 $atom:id4 $atom:id1 $atom:id5 + $angle:id8 @angle:type8_unk_e4865 $atom:id5 $atom:id1 $atom:id6 + $angle:id9 @angle:type9_unk_e4865 $atom:id3 $atom:id2 $atom:id7 + $angle:id10 @angle:type10_unk_e4865 $atom:id3 $atom:id2 $atom:id8 + $angle:id11 @angle:type11_unk_e4865 $atom:id4 $atom:id1 $atom:id6 + $angle:id12 @angle:type12_unk_e4865 $atom:id7 $atom:id2 $atom:id8 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_e4865 $atom:id4 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id2 @dihedral:type2_unk_e4865 $atom:id5 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id3 @dihedral:type3_unk_e4865 $atom:id8 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id4 @dihedral:type4_unk_e4865 $atom:id7 $atom:id2 $atom:id1 $atom:id5 + $dihedral:id5 @dihedral:type5_unk_e4865 $atom:id8 $atom:id2 $atom:id1 $atom:id4 + $dihedral:id6 @dihedral:type6_unk_e4865 $atom:id8 $atom:id2 $atom:id1 $atom:id5 + $dihedral:id7 @dihedral:type7_unk_e4865 $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_e4865 $atom:id7 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id9 @dihedral:type9_unk_e4865 $atom:id7 $atom:id2 $atom:id1 $atom:id4 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_e4865 $atom:id1 $atom:id2 $atom:id4 $atom:id5 + $improper:id2 @improper:type2_unk_e4865 $atom:id1 $atom:id2 $atom:id4 $atom:id6 + $improper:id3 @improper:type3_unk_e4865 $atom:id2 $atom:id1 $atom:id3 $atom:id7 + $improper:id4 @improper:type4_unk_e4865 $atom:id2 $atom:id1 $atom:id3 $atom:id8 + } +} # end of "C2H5O- inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C2H5O-.pdb b/electrolytes/ff/C2H5O-.pdb new file mode 100644 index 0000000..a1c9784 --- /dev/null +++ b/electrolytes/ff/C2H5O-.pdb @@ -0,0 +1,18 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.539 1.000 0.000 +ATOM 3 O02 UNK 1 -0.924 1.000 1.266 +ATOM 4 H03 UNK 1 1.370 1.001 -1.032 +ATOM 5 H04 UNK 1 1.410 0.109 0.493 +ATOM 6 H05 UNK 1 1.410 1.889 0.495 +ATOM 7 H06 UNK 1 -0.827 0.147 -0.635 +ATOM 8 H07 UNK 1 -0.827 1.853 -0.635 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 1 4 +CONECT 1 5 +CONECT 1 6 +CONECT 2 7 +CONECT 2 8 +END \ No newline at end of file diff --git a/electrolytes/ff/C2H6O.lt b/electrolytes/ff/C2H6O.lt new file mode 100644 index 0000000..aea06db --- /dev/null +++ b/electrolytes/ff/C2H6O.lt @@ -0,0 +1,131 @@ +C2H6O inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_d3ac2 @atom:type1_c_unk_d3ac2 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_d3ac2 @atom:type2_c_unk_d3ac2 0.066 3.5000000 + pair_coeff @atom:type3_o_unk_d3ac2 @atom:type3_o_unk_d3ac2 0.170 3.1200000 + pair_coeff @atom:type4_h_unk_d3ac2 @atom:type4_h_unk_d3ac2 0.030 2.5000000 + pair_coeff @atom:type5_h_unk_d3ac2 @atom:type5_h_unk_d3ac2 0.030 2.5000000 + pair_coeff @atom:type6_h_unk_d3ac2 @atom:type6_h_unk_d3ac2 0.030 2.5000000 + pair_coeff @atom:type7_h_unk_d3ac2 @atom:type7_h_unk_d3ac2 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_d3ac2 @atom:type8_h_unk_d3ac2 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_d3ac2 @atom:type9_h_unk_d3ac2 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_d3ac2 268.0000 1.5290 + bond_coeff @bond:type2_unk_d3ac2 320.0000 1.4100 + bond_coeff @bond:type3_unk_d3ac2 340.0000 1.0900 + bond_coeff @bond:type4_unk_d3ac2 340.0000 1.0900 + bond_coeff @bond:type5_unk_d3ac2 340.0000 1.0900 + bond_coeff @bond:type6_unk_d3ac2 340.0000 1.0900 + bond_coeff @bond:type7_unk_d3ac2 340.0000 1.0900 + bond_coeff @bond:type8_unk_d3ac2 553.0000 0.9450 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_d3ac2 50.000 109.500 + angle_coeff @angle:type2_unk_d3ac2 37.500 110.700 + angle_coeff @angle:type3_unk_d3ac2 37.500 110.700 + angle_coeff @angle:type4_unk_d3ac2 37.500 110.700 + angle_coeff @angle:type5_unk_d3ac2 37.500 110.700 + angle_coeff @angle:type6_unk_d3ac2 37.500 110.700 + angle_coeff @angle:type7_unk_d3ac2 55.000 108.500 + angle_coeff @angle:type8_unk_d3ac2 33.000 107.800 + angle_coeff @angle:type9_unk_d3ac2 33.000 107.800 + angle_coeff @angle:type10_unk_d3ac2 35.000 109.500 + angle_coeff @angle:type11_unk_d3ac2 35.000 109.500 + angle_coeff @angle:type12_unk_d3ac2 33.000 107.800 + angle_coeff @angle:type13_unk_d3ac2 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_d3ac2 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type2_unk_d3ac2 opls -0.356 -0.174 0.492 0.000 + dihedral_coeff @dihedral:type3_unk_d3ac2 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type4_unk_d3ac2 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type5_unk_d3ac2 opls 0.000 0.000 0.352 0.000 + dihedral_coeff @dihedral:type6_unk_d3ac2 opls 0.000 0.000 0.352 0.000 + dihedral_coeff @dihedral:type7_unk_d3ac2 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type8_unk_d3ac2 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type9_unk_d3ac2 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_d3ac2 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type11_unk_d3ac2 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type12_unk_d3ac2 opls 0.000 0.000 0.300 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_d3ac2 0.000 -1 2 + improper_coeff @improper:type2_unk_d3ac2 0.000 -1 2 + improper_coeff @improper:type3_unk_d3ac2 0.000 -1 2 + improper_coeff @improper:type4_unk_d3ac2 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_d3ac2 12.011 + @atom:type2_c_unk_d3ac2 12.011 + @atom:type3_o_unk_d3ac2 15.999 + @atom:type4_h_unk_d3ac2 1.008 + @atom:type5_h_unk_d3ac2 1.008 + @atom:type6_h_unk_d3ac2 1.008 + @atom:type7_h_unk_d3ac2 1.008 + @atom:type8_h_unk_d3ac2 1.008 + @atom:type9_h_unk_d3ac2 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_d3ac2 -0.28950000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_d3ac2 0.00960000 -0.515 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_d3ac2 -0.58820000 -0.999 1.00000 1.33485 + $atom:id4 $mol:m1 @atom:type4_h_unk_d3ac2 0.09150000 1.390 1.00129 -1.02178 + $atom:id5 $mol:m1 @atom:type5_h_unk_d3ac2 0.09150000 1.387 0.11893 0.52264 + $atom:id6 $mol:m1 @atom:type6_h_unk_d3ac2 0.09150000 1.385 1.87982 0.52630 + $atom:id7 $mol:m1 @atom:type7_h_unk_d3ac2 0.09390000 -0.907 0.11843 -0.51617 + $atom:id8 $mol:m1 @atom:type8_h_unk_d3ac2 0.09390000 -0.897 1.89391 -0.50149 + $atom:id9 $mol:m1 @atom:type9_h_unk_d3ac2 0.40590000 -0.661 0.19796 1.76836 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_d3ac2 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_d3ac2 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_d3ac2 $atom:id4 $atom:id1 + $bond:id4 @bond:type4_unk_d3ac2 $atom:id5 $atom:id1 + $bond:id5 @bond:type5_unk_d3ac2 $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_d3ac2 $atom:id7 $atom:id2 + $bond:id7 @bond:type7_unk_d3ac2 $atom:id8 $atom:id2 + $bond:id8 @bond:type8_unk_d3ac2 $atom:id9 $atom:id3 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_d3ac2 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_d3ac2 $atom:id2 $atom:id1 $atom:id4 + $angle:id3 @angle:type3_unk_d3ac2 $atom:id2 $atom:id1 $atom:id5 + $angle:id4 @angle:type4_unk_d3ac2 $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_d3ac2 $atom:id1 $atom:id2 $atom:id7 + $angle:id6 @angle:type6_unk_d3ac2 $atom:id1 $atom:id2 $atom:id8 + $angle:id7 @angle:type7_unk_d3ac2 $atom:id2 $atom:id3 $atom:id9 + $angle:id8 @angle:type8_unk_d3ac2 $atom:id4 $atom:id1 $atom:id5 + $angle:id9 @angle:type9_unk_d3ac2 $atom:id5 $atom:id1 $atom:id6 + $angle:id10 @angle:type10_unk_d3ac2 $atom:id3 $atom:id2 $atom:id7 + $angle:id11 @angle:type11_unk_d3ac2 $atom:id3 $atom:id2 $atom:id8 + $angle:id12 @angle:type12_unk_d3ac2 $atom:id4 $atom:id1 $atom:id6 + $angle:id13 @angle:type13_unk_d3ac2 $atom:id7 $atom:id2 $atom:id8 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_d3ac2 $atom:id4 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id2 @dihedral:type2_unk_d3ac2 $atom:id9 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id3 @dihedral:type3_unk_d3ac2 $atom:id5 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_d3ac2 $atom:id8 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id5 @dihedral:type5_unk_d3ac2 $atom:id9 $atom:id3 $atom:id2 $atom:id8 + $dihedral:id6 @dihedral:type6_unk_d3ac2 $atom:id9 $atom:id3 $atom:id2 $atom:id7 + $dihedral:id7 @dihedral:type7_unk_d3ac2 $atom:id7 $atom:id2 $atom:id1 $atom:id5 + $dihedral:id8 @dihedral:type8_unk_d3ac2 $atom:id8 $atom:id2 $atom:id1 $atom:id4 + $dihedral:id9 @dihedral:type9_unk_d3ac2 $atom:id8 $atom:id2 $atom:id1 $atom:id5 + $dihedral:id10 @dihedral:type10_unk_d3ac2 $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id11 @dihedral:type11_unk_d3ac2 $atom:id7 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id12 @dihedral:type12_unk_d3ac2 $atom:id7 $atom:id2 $atom:id1 $atom:id4 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_d3ac2 $atom:id1 $atom:id2 $atom:id4 $atom:id5 + $improper:id2 @improper:type2_unk_d3ac2 $atom:id1 $atom:id2 $atom:id4 $atom:id6 + $improper:id3 @improper:type3_unk_d3ac2 $atom:id2 $atom:id1 $atom:id3 $atom:id7 + $improper:id4 @improper:type4_unk_d3ac2 $atom:id2 $atom:id1 $atom:id3 $atom:id8 + } +} # end of "C2H6O inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C2H6O.pdb b/electrolytes/ff/C2H6O.pdb new file mode 100644 index 0000000..bad1ac5 --- /dev/null +++ b/electrolytes/ff/C2H6O.pdb @@ -0,0 +1,20 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.515 1.000 0.000 +ATOM 3 O02 UNK 1 -0.999 1.000 1.335 +ATOM 4 H03 UNK 1 1.390 1.001 -1.022 +ATOM 5 H04 UNK 1 1.387 0.119 0.523 +ATOM 6 H05 UNK 1 1.385 1.880 0.526 +ATOM 7 H06 UNK 1 -0.907 0.118 -0.516 +ATOM 8 H07 UNK 1 -0.897 1.894 -0.501 +ATOM 9 H08 UNK 1 -0.661 0.198 1.768 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 1 4 +CONECT 1 5 +CONECT 1 6 +CONECT 2 7 +CONECT 2 8 +CONECT 3 9 +END \ No newline at end of file diff --git a/electrolytes/ff/C2H6O2.lt b/electrolytes/ff/C2H6O2.lt new file mode 100644 index 0000000..df12756 --- /dev/null +++ b/electrolytes/ff/C2H6O2.lt @@ -0,0 +1,144 @@ +C2H6O2 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_6d4cc @atom:type1_c_unk_6d4cc 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_6d4cc @atom:type2_c_unk_6d4cc 0.066 3.5000000 + pair_coeff @atom:type3_o_unk_6d4cc @atom:type3_o_unk_6d4cc 0.170 3.1200000 + pair_coeff @atom:type4_o_unk_6d4cc @atom:type4_o_unk_6d4cc 0.170 3.1200000 + pair_coeff @atom:type5_h_unk_6d4cc @atom:type5_h_unk_6d4cc 0.030 2.5000000 + pair_coeff @atom:type6_h_unk_6d4cc @atom:type6_h_unk_6d4cc 0.030 2.5000000 + pair_coeff @atom:type7_h_unk_6d4cc @atom:type7_h_unk_6d4cc 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_6d4cc @atom:type8_h_unk_6d4cc 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_6d4cc @atom:type9_h_unk_6d4cc 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_6d4cc @atom:type10_h_unk_6d4cc 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_6d4cc 268.0000 1.5290 + bond_coeff @bond:type2_unk_6d4cc 320.0000 1.4100 + bond_coeff @bond:type3_unk_6d4cc 320.0000 1.4100 + bond_coeff @bond:type4_unk_6d4cc 340.0000 1.0900 + bond_coeff @bond:type5_unk_6d4cc 340.0000 1.0900 + bond_coeff @bond:type6_unk_6d4cc 340.0000 1.0900 + bond_coeff @bond:type7_unk_6d4cc 340.0000 1.0900 + bond_coeff @bond:type8_unk_6d4cc 553.0000 0.9450 + bond_coeff @bond:type9_unk_6d4cc 553.0000 0.9450 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_6d4cc 50.000 109.500 + angle_coeff @angle:type2_unk_6d4cc 50.000 109.500 + angle_coeff @angle:type3_unk_6d4cc 37.500 110.700 + angle_coeff @angle:type4_unk_6d4cc 37.500 110.700 + angle_coeff @angle:type5_unk_6d4cc 37.500 110.700 + angle_coeff @angle:type6_unk_6d4cc 37.500 110.700 + angle_coeff @angle:type7_unk_6d4cc 55.000 108.500 + angle_coeff @angle:type8_unk_6d4cc 55.000 108.500 + angle_coeff @angle:type9_unk_6d4cc 35.000 109.500 + angle_coeff @angle:type10_unk_6d4cc 33.000 107.800 + angle_coeff @angle:type11_unk_6d4cc 35.000 109.500 + angle_coeff @angle:type12_unk_6d4cc 35.000 109.500 + angle_coeff @angle:type13_unk_6d4cc 35.000 109.500 + angle_coeff @angle:type14_unk_6d4cc 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_6d4cc opls 9.508 0.000 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_6d4cc opls -0.356 -0.174 0.492 0.000 + dihedral_coeff @dihedral:type3_unk_6d4cc opls -0.356 -0.174 0.492 0.000 + dihedral_coeff @dihedral:type4_unk_6d4cc opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type5_unk_6d4cc opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type6_unk_6d4cc opls 0.000 0.000 0.352 0.000 + dihedral_coeff @dihedral:type7_unk_6d4cc opls 0.000 0.000 0.352 0.000 + dihedral_coeff @dihedral:type8_unk_6d4cc opls 0.000 0.000 0.352 0.000 + dihedral_coeff @dihedral:type9_unk_6d4cc opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_6d4cc opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_6d4cc opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type12_unk_6d4cc opls 0.000 0.000 0.352 0.000 + dihedral_coeff @dihedral:type13_unk_6d4cc opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_6d4cc opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type15_unk_6d4cc opls 0.000 0.000 0.468 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_6d4cc 0.000 -1 2 + improper_coeff @improper:type2_unk_6d4cc 0.000 -1 2 + improper_coeff @improper:type3_unk_6d4cc 0.000 -1 2 + improper_coeff @improper:type4_unk_6d4cc 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_6d4cc 12.011 + @atom:type2_c_unk_6d4cc 12.011 + @atom:type3_o_unk_6d4cc 15.999 + @atom:type4_o_unk_6d4cc 15.999 + @atom:type5_h_unk_6d4cc 1.008 + @atom:type6_h_unk_6d4cc 1.008 + @atom:type7_h_unk_6d4cc 1.008 + @atom:type8_h_unk_6d4cc 1.008 + @atom:type9_h_unk_6d4cc 1.008 + @atom:type10_h_unk_6d4cc 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_6d4cc -0.03310000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_6d4cc -0.03300000 -0.523 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_6d4cc -0.58930000 -1.004 1.00000 1.34321 + $atom:id4 $mol:m1 @atom:type4_o_unk_6d4cc -0.58940000 1.481 -0.14139 0.70842 + $atom:id5 $mol:m1 @atom:type5_h_unk_6d4cc 0.10630000 1.394 1.89427 0.49328 + $atom:id6 $mol:m1 @atom:type6_h_unk_6d4cc 0.10630000 1.384 0.96061 -1.02316 + $atom:id7 $mol:m1 @atom:type7_h_unk_6d4cc 0.10630000 -0.917 0.10914 -0.49978 + $atom:id8 $mol:m1 @atom:type8_h_unk_6d4cc 0.10630000 -0.907 1.89007 -0.50607 + $atom:id9 $mol:m1 @atom:type9_h_unk_6d4cc 0.40990000 -0.903 0.08535 1.66319 + $atom:id10 $mol:m1 @atom:type10_h_unk_6d4cc 0.40990000 1.386 0.07134 1.65436 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_6d4cc $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_6d4cc $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_6d4cc $atom:id4 $atom:id1 + $bond:id4 @bond:type4_unk_6d4cc $atom:id5 $atom:id1 + $bond:id5 @bond:type5_unk_6d4cc $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_6d4cc $atom:id7 $atom:id2 + $bond:id7 @bond:type7_unk_6d4cc $atom:id8 $atom:id2 + $bond:id8 @bond:type8_unk_6d4cc $atom:id9 $atom:id3 + $bond:id9 @bond:type9_unk_6d4cc $atom:id10 $atom:id4 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_6d4cc $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_6d4cc $atom:id2 $atom:id1 $atom:id4 + $angle:id3 @angle:type3_unk_6d4cc $atom:id2 $atom:id1 $atom:id5 + $angle:id4 @angle:type4_unk_6d4cc $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_6d4cc $atom:id1 $atom:id2 $atom:id7 + $angle:id6 @angle:type6_unk_6d4cc $atom:id1 $atom:id2 $atom:id8 + $angle:id7 @angle:type7_unk_6d4cc $atom:id2 $atom:id3 $atom:id9 + $angle:id8 @angle:type8_unk_6d4cc $atom:id1 $atom:id4 $atom:id10 + $angle:id9 @angle:type9_unk_6d4cc $atom:id4 $atom:id1 $atom:id5 + $angle:id10 @angle:type10_unk_6d4cc $atom:id5 $atom:id1 $atom:id6 + $angle:id11 @angle:type11_unk_6d4cc $atom:id3 $atom:id2 $atom:id7 + $angle:id12 @angle:type12_unk_6d4cc $atom:id3 $atom:id2 $atom:id8 + $angle:id13 @angle:type13_unk_6d4cc $atom:id4 $atom:id1 $atom:id6 + $angle:id14 @angle:type14_unk_6d4cc $atom:id7 $atom:id2 $atom:id8 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_6d4cc $atom:id4 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id2 @dihedral:type2_unk_6d4cc $atom:id9 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id3 @dihedral:type3_unk_6d4cc $atom:id10 $atom:id4 $atom:id1 $atom:id2 + $dihedral:id4 @dihedral:type4_unk_6d4cc $atom:id5 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id5 @dihedral:type5_unk_6d4cc $atom:id8 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id6 @dihedral:type6_unk_6d4cc $atom:id10 $atom:id4 $atom:id1 $atom:id5 + $dihedral:id7 @dihedral:type7_unk_6d4cc $atom:id9 $atom:id3 $atom:id2 $atom:id8 + $dihedral:id8 @dihedral:type8_unk_6d4cc $atom:id9 $atom:id3 $atom:id2 $atom:id7 + $dihedral:id9 @dihedral:type9_unk_6d4cc $atom:id7 $atom:id2 $atom:id1 $atom:id5 + $dihedral:id10 @dihedral:type10_unk_6d4cc $atom:id7 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id11 @dihedral:type11_unk_6d4cc $atom:id8 $atom:id2 $atom:id1 $atom:id4 + $dihedral:id12 @dihedral:type12_unk_6d4cc $atom:id10 $atom:id4 $atom:id1 $atom:id6 + $dihedral:id13 @dihedral:type13_unk_6d4cc $atom:id8 $atom:id2 $atom:id1 $atom:id5 + $dihedral:id14 @dihedral:type14_unk_6d4cc $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id15 @dihedral:type15_unk_6d4cc $atom:id7 $atom:id2 $atom:id1 $atom:id4 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_6d4cc $atom:id1 $atom:id2 $atom:id4 $atom:id5 + $improper:id2 @improper:type2_unk_6d4cc $atom:id1 $atom:id2 $atom:id4 $atom:id6 + $improper:id3 @improper:type3_unk_6d4cc $atom:id2 $atom:id1 $atom:id3 $atom:id7 + $improper:id4 @improper:type4_unk_6d4cc $atom:id2 $atom:id1 $atom:id3 $atom:id8 + } +} # end of "C2H6O2 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C2H6O2.pdb b/electrolytes/ff/C2H6O2.pdb new file mode 100644 index 0000000..fc35fc8 --- /dev/null +++ b/electrolytes/ff/C2H6O2.pdb @@ -0,0 +1,22 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.523 1.000 0.000 +ATOM 3 O02 UNK 1 -1.004 1.000 1.343 +ATOM 4 O03 UNK 1 1.481 -0.141 0.708 +ATOM 5 H04 UNK 1 1.394 1.894 0.493 +ATOM 6 H05 UNK 1 1.384 0.961 -1.023 +ATOM 7 H06 UNK 1 -0.917 0.109 -0.500 +ATOM 8 H07 UNK 1 -0.907 1.890 -0.506 +ATOM 9 H08 UNK 1 -0.903 0.085 1.663 +ATOM 10 H09 UNK 1 1.386 0.071 1.654 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 1 4 +CONECT 1 5 +CONECT 1 6 +CONECT 2 7 +CONECT 2 8 +CONECT 3 9 +CONECT 4 10 +END \ No newline at end of file diff --git a/electrolytes/ff/C2H6OS.lt b/electrolytes/ff/C2H6OS.lt new file mode 100644 index 0000000..d382226 --- /dev/null +++ b/electrolytes/ff/C2H6OS.lt @@ -0,0 +1,142 @@ +C2H6OS inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_76420 @atom:type1_c_unk_76420 0.066 3.5000000 + pair_coeff @atom:type2_s_unk_76420 @atom:type2_s_unk_76420 0.395 3.5600000 + pair_coeff @atom:type3_o_unk_76420 @atom:type3_o_unk_76420 0.170 2.9600000 + pair_coeff @atom:type4_c_unk_76420 @atom:type4_c_unk_76420 0.066 3.5000000 + pair_coeff @atom:type5_h_unk_76420 @atom:type5_h_unk_76420 0.030 2.5000000 + pair_coeff @atom:type6_h_unk_76420 @atom:type6_h_unk_76420 0.030 2.5000000 + pair_coeff @atom:type7_h_unk_76420 @atom:type7_h_unk_76420 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_76420 @atom:type8_h_unk_76420 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_76420 @atom:type9_h_unk_76420 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_76420 @atom:type10_h_unk_76420 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_76420 340.0000 1.7900 + bond_coeff @bond:type2_unk_76420 700.0000 1.5300 + bond_coeff @bond:type3_unk_76420 340.0000 1.7900 + bond_coeff @bond:type4_unk_76420 340.0000 1.0900 + bond_coeff @bond:type5_unk_76420 340.0000 1.0900 + bond_coeff @bond:type6_unk_76420 340.0000 1.0900 + bond_coeff @bond:type7_unk_76420 340.0000 1.0900 + bond_coeff @bond:type8_unk_76420 340.0000 1.0900 + bond_coeff @bond:type9_unk_76420 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_76420 74.000 107.000 + angle_coeff @angle:type2_unk_76420 62.000 96.000 + angle_coeff @angle:type3_unk_76420 35.000 109.500 + angle_coeff @angle:type4_unk_76420 35.000 109.500 + angle_coeff @angle:type5_unk_76420 35.000 109.500 + angle_coeff @angle:type6_unk_76420 35.000 109.500 + angle_coeff @angle:type7_unk_76420 35.000 109.500 + angle_coeff @angle:type8_unk_76420 35.000 109.500 + angle_coeff @angle:type9_unk_76420 33.000 107.800 + angle_coeff @angle:type10_unk_76420 33.000 107.800 + angle_coeff @angle:type11_unk_76420 33.000 107.800 + angle_coeff @angle:type12_unk_76420 74.000 107.000 + angle_coeff @angle:type13_unk_76420 33.000 107.800 + angle_coeff @angle:type14_unk_76420 33.000 107.800 + angle_coeff @angle:type15_unk_76420 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_76420 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type2_unk_76420 opls 0.000 0.000 0.647 0.000 + dihedral_coeff @dihedral:type3_unk_76420 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type4_unk_76420 opls 0.000 0.000 0.647 0.000 + dihedral_coeff @dihedral:type5_unk_76420 opls 0.000 0.000 0.647 0.000 + dihedral_coeff @dihedral:type6_unk_76420 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type7_unk_76420 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type8_unk_76420 opls 0.000 0.000 0.647 0.000 + dihedral_coeff @dihedral:type9_unk_76420 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type10_unk_76420 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type11_unk_76420 opls 0.000 0.000 0.647 0.000 + dihedral_coeff @dihedral:type12_unk_76420 opls 0.000 0.000 0.647 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_76420 0.000 -1 2 + improper_coeff @improper:type2_unk_76420 0.000 -1 2 + improper_coeff @improper:type3_unk_76420 0.000 -1 2 + improper_coeff @improper:type4_unk_76420 0.000 -1 2 + improper_coeff @improper:type5_unk_76420 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_76420 12.011 + @atom:type2_s_unk_76420 32.060 + @atom:type3_o_unk_76420 15.999 + @atom:type4_c_unk_76420 12.011 + @atom:type5_h_unk_76420 1.008 + @atom:type6_h_unk_76420 1.008 + @atom:type7_h_unk_76420 1.008 + @atom:type8_h_unk_76420 1.008 + @atom:type9_h_unk_76420 1.008 + @atom:type10_h_unk_76420 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_76420 -0.43980000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_s_unk_76420 0.73130000 -0.809 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_76420 -0.65690000 -1.260 1.00000 1.43084 + $atom:id4 $mol:m1 @atom:type4_c_unk_76420 -0.43970000 -0.989 2.68744 -0.62694 + $atom:id5 $mol:m1 @atom:type5_h_unk_76420 0.13420000 1.348 0.04219 0.39402 + $atom:id6 $mol:m1 @atom:type6_h_unk_76420 0.13420000 1.373 1.80840 0.63349 + $atom:id7 $mol:m1 @atom:type7_h_unk_76420 0.13420000 1.364 1.12314 -1.02268 + $atom:id8 $mol:m1 @atom:type8_h_unk_76420 0.13420000 -0.554 2.75247 -1.62708 + $atom:id9 $mol:m1 @atom:type9_h_unk_76420 0.13420000 -0.490 3.38996 0.04488 + $atom:id10 $mol:m1 @atom:type10_h_unk_76420 0.13420000 -2.053 2.92722 -0.67980 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_76420 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_76420 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_76420 $atom:id4 $atom:id2 + $bond:id4 @bond:type4_unk_76420 $atom:id5 $atom:id1 + $bond:id5 @bond:type5_unk_76420 $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_76420 $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_76420 $atom:id8 $atom:id4 + $bond:id8 @bond:type8_unk_76420 $atom:id9 $atom:id4 + $bond:id9 @bond:type9_unk_76420 $atom:id10 $atom:id4 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_76420 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_76420 $atom:id1 $atom:id2 $atom:id4 + $angle:id3 @angle:type3_unk_76420 $atom:id2 $atom:id1 $atom:id5 + $angle:id4 @angle:type4_unk_76420 $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_76420 $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_76420 $atom:id2 $atom:id4 $atom:id8 + $angle:id7 @angle:type7_unk_76420 $atom:id2 $atom:id4 $atom:id9 + $angle:id8 @angle:type8_unk_76420 $atom:id2 $atom:id4 $atom:id10 + $angle:id9 @angle:type9_unk_76420 $atom:id8 $atom:id4 $atom:id10 + $angle:id10 @angle:type10_unk_76420 $atom:id6 $atom:id1 $atom:id7 + $angle:id11 @angle:type11_unk_76420 $atom:id5 $atom:id1 $atom:id6 + $angle:id12 @angle:type12_unk_76420 $atom:id3 $atom:id2 $atom:id4 + $angle:id13 @angle:type13_unk_76420 $atom:id9 $atom:id4 $atom:id10 + $angle:id14 @angle:type14_unk_76420 $atom:id8 $atom:id4 $atom:id9 + $angle:id15 @angle:type15_unk_76420 $atom:id5 $atom:id1 $atom:id7 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_76420 $atom:id5 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id2 @dihedral:type2_unk_76420 $atom:id8 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id3 @dihedral:type3_unk_76420 $atom:id8 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_76420 $atom:id10 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id5 @dihedral:type5_unk_76420 $atom:id7 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id6 @dihedral:type6_unk_76420 $atom:id10 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id7 @dihedral:type7_unk_76420 $atom:id9 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_76420 $atom:id5 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id9 @dihedral:type9_unk_76420 $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id10 @dihedral:type10_unk_76420 $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id11 @dihedral:type11_unk_76420 $atom:id6 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id12 @dihedral:type12_unk_76420 $atom:id9 $atom:id4 $atom:id2 $atom:id1 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_76420 $atom:id2 $atom:id1 $atom:id3 $atom:id4 + $improper:id2 @improper:type2_unk_76420 $atom:id1 $atom:id2 $atom:id5 $atom:id6 + $improper:id3 @improper:type3_unk_76420 $atom:id1 $atom:id2 $atom:id5 $atom:id7 + $improper:id4 @improper:type4_unk_76420 $atom:id4 $atom:id9 $atom:id2 $atom:id8 + $improper:id5 @improper:type5_unk_76420 $atom:id4 $atom:id8 $atom:id10 $atom:id2 + } +} # end of "C2H6OS inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C2H6OS.pdb b/electrolytes/ff/C2H6OS.pdb new file mode 100644 index 0000000..05c3177 --- /dev/null +++ b/electrolytes/ff/C2H6OS.pdb @@ -0,0 +1,22 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 S01 UNK 1 -0.809 1.000 0.000 +ATOM 3 O02 UNK 1 -1.260 1.000 1.431 +ATOM 4 C03 UNK 1 -0.989 2.687 -0.627 +ATOM 5 H04 UNK 1 1.348 0.042 0.394 +ATOM 6 H05 UNK 1 1.373 1.808 0.633 +ATOM 7 H06 UNK 1 1.364 1.123 -1.023 +ATOM 8 H07 UNK 1 -0.554 2.752 -1.627 +ATOM 9 H08 UNK 1 -0.490 3.390 0.045 +ATOM 10 H09 UNK 1 -2.053 2.927 -0.680 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 2 4 +CONECT 1 5 +CONECT 1 6 +CONECT 1 7 +CONECT 4 8 +CONECT 4 9 +CONECT 4 10 +END \ No newline at end of file diff --git a/electrolytes/ff/C3H3FO3.lt b/electrolytes/ff/C3H3FO3.lt new file mode 100644 index 0000000..8092113 --- /dev/null +++ b/electrolytes/ff/C3H3FO3.lt @@ -0,0 +1,162 @@ +C3H3FO3 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_c6317 @atom:type1_c_unk_c6317 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_c6317 @atom:type2_c_unk_c6317 0.066 3.5000000 + pair_coeff @atom:type3_o_unk_c6317 @atom:type3_o_unk_c6317 0.140 2.9000000 + pair_coeff @atom:type4_c_unk_c6317 @atom:type4_c_unk_c6317 0.070 3.5500000 + pair_coeff @atom:type5_o_unk_c6317 @atom:type5_o_unk_c6317 0.210 2.9600000 + pair_coeff @atom:type6_o_unk_c6317 @atom:type6_o_unk_c6317 0.140 2.9000000 + pair_coeff @atom:type7_f_unk_c6317 @atom:type7_f_unk_c6317 0.060 2.9000000 + pair_coeff @atom:type8_h_unk_c6317 @atom:type8_h_unk_c6317 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_c6317 @atom:type9_h_unk_c6317 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_c6317 @atom:type10_h_unk_c6317 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_c6317 268.0000 1.5290 + bond_coeff @bond:type2_unk_c6317 320.0000 1.4100 + bond_coeff @bond:type3_unk_c6317 214.0000 1.3270 + bond_coeff @bond:type4_unk_c6317 570.0000 1.2290 + bond_coeff @bond:type5_unk_c6317 320.0000 1.4100 + bond_coeff @bond:type6_unk_c6317 367.0000 1.3600 + bond_coeff @bond:type7_unk_c6317 340.0000 1.0900 + bond_coeff @bond:type8_unk_c6317 340.0000 1.0900 + bond_coeff @bond:type9_unk_c6317 340.0000 1.0900 + bond_coeff @bond:type10_unk_c6317 214.0000 1.3270 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_c6317 50.000 109.500 + angle_coeff @angle:type2_unk_c6317 83.000 116.900 + angle_coeff @angle:type3_unk_c6317 83.000 123.400 + angle_coeff @angle:type4_unk_c6317 50.000 109.500 + angle_coeff @angle:type5_unk_c6317 50.000 109.500 + angle_coeff @angle:type6_unk_c6317 37.500 110.700 + angle_coeff @angle:type7_unk_c6317 37.500 110.700 + angle_coeff @angle:type8_unk_c6317 37.500 110.700 + angle_coeff @angle:type9_unk_c6317 35.000 109.500 + angle_coeff @angle:type10_unk_c6317 83.000 123.400 + angle_coeff @angle:type11_unk_c6317 40.000 107.000 + angle_coeff @angle:type12_unk_c6317 33.000 107.800 + angle_coeff @angle:type13_unk_c6317 83.000 116.900 + angle_coeff @angle:type14_unk_c6317 69.900 118.180 + angle_coeff @angle:type15_unk_c6317 35.000 109.500 + angle_coeff @angle:type16_unk_c6317 51.650 110.580 + angle_coeff @angle:type17_unk_c6317 35.000 109.500 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_c6317 opls -1.220 -0.126 0.422 0.000 + dihedral_coeff @dihedral:type2_unk_c6317 opls 0.000 5.124 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_c6317 opls -0.550 0.000 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_c6317 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type5_unk_c6317 opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type6_unk_c6317 opls 0.000 0.000 0.400 0.000 + dihedral_coeff @dihedral:type7_unk_c6317 opls 4.669 5.124 0.000 0.000 + dihedral_coeff @dihedral:type8_unk_c6317 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type9_unk_c6317 opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type10_unk_c6317 opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type11_unk_c6317 opls 4.669 5.124 0.000 0.000 + dihedral_coeff @dihedral:type12_unk_c6317 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type13_unk_c6317 opls -1.220 -0.126 0.422 0.000 + dihedral_coeff @dihedral:type14_unk_c6317 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type15_unk_c6317 opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type16_unk_c6317 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type17_unk_c6317 opls 0.000 5.124 0.000 0.000 + dihedral_coeff @dihedral:type18_unk_c6317 opls 0.000 0.000 0.400 0.000 + dihedral_coeff @dihedral:type19_unk_c6317 opls 0.000 0.000 0.540 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_c6317 0.000 -1 2 + improper_coeff @improper:type2_unk_c6317 0.000 -1 2 + improper_coeff @improper:type3_unk_c6317 0.000 -1 2 + improper_coeff @improper:type4_unk_c6317 0.000 -1 2 + improper_coeff @improper:type5_unk_c6317 10.500 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_c6317 12.011 + @atom:type2_c_unk_c6317 12.011 + @atom:type3_o_unk_c6317 15.999 + @atom:type4_c_unk_c6317 12.011 + @atom:type5_o_unk_c6317 15.999 + @atom:type6_o_unk_c6317 15.999 + @atom:type7_f_unk_c6317 18.998 + @atom:type8_h_unk_c6317 1.008 + @atom:type9_h_unk_c6317 1.008 + @atom:type10_h_unk_c6317 1.008 + } + write("Data Atoms") { +$atom:id1 $mol:m1 @atom:type1_c_unk_c6317 -0.080820000000000 1.000 1.00000 0.00000 +$atom:id2 $mol:m1 @atom:type2_c_unk_c6317 0.188680000000000 -0.493 1.00000 0.00000 +$atom:id3 $mol:m1 @atom:type3_o_unk_c6317 -0.331320000000000 -0.832 1.00000 1.36271 +$atom:id4 $mol:m1 @atom:type4_c_unk_c6317 0.554780000000000 0.217 0.41236 2.00462 +$atom:id5 $mol:m1 @atom:type5_o_unk_c6317 -0.353620000000000 0.197 0.06633 3.17330 +$atom:id6 $mol:m1 @atom:type6_o_unk_c6317 -0.308320000000000 1.311 0.30880 1.19764 +$atom:id7 $mol:m1 @atom:type7_f_unk_c6317 -0.148720000000000 -0.964 -0.15344 -0.53577 +$atom:id8 $mol:m1 @atom:type8_h_unk_c6317 0.152380000000000 1.420 2.00864 0.07049 +$atom:id9 $mol:m1 @atom:type9_h_unk_c6317 0.152380000000000 1.423 0.47745 -0.86145 +$atom:id10 $mol:m1 @atom:type10_h_unk_c6317 0.174580000000000 -0.930 1.84669 -0.53515 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_c6317 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_c6317 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_c6317 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_c6317 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_c6317 $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_c6317 $atom:id7 $atom:id2 + $bond:id7 @bond:type7_unk_c6317 $atom:id8 $atom:id1 + $bond:id8 @bond:type8_unk_c6317 $atom:id9 $atom:id1 + $bond:id9 @bond:type9_unk_c6317 $atom:id10 $atom:id2 + $bond:id10 @bond:type10_unk_c6317 $atom:id6 $atom:id4 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_c6317 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_c6317 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_c6317 $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_c6317 $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_c6317 $atom:id1 $atom:id2 $atom:id7 + $angle:id6 @angle:type6_unk_c6317 $atom:id2 $atom:id1 $atom:id8 + $angle:id7 @angle:type7_unk_c6317 $atom:id2 $atom:id1 $atom:id9 + $angle:id8 @angle:type8_unk_c6317 $atom:id1 $atom:id2 $atom:id10 + $angle:id9 @angle:type9_unk_c6317 $atom:id6 $atom:id1 $atom:id8 + $angle:id10 @angle:type10_unk_c6317 $atom:id5 $atom:id4 $atom:id6 + $angle:id11 @angle:type11_unk_c6317 $atom:id7 $atom:id2 $atom:id10 + $angle:id12 @angle:type12_unk_c6317 $atom:id8 $atom:id1 $atom:id9 + $angle:id13 @angle:type13_unk_c6317 $atom:id1 $atom:id6 $atom:id4 + $angle:id14 @angle:type14_unk_c6317 $atom:id3 $atom:id4 $atom:id6 + $angle:id15 @angle:type15_unk_c6317 $atom:id6 $atom:id1 $atom:id9 + $angle:id16 @angle:type16_unk_c6317 $atom:id3 $atom:id2 $atom:id7 + $angle:id17 @angle:type17_unk_c6317 $atom:id3 $atom:id2 $atom:id10 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_c6317 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_c6317 $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_c6317 $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_c6317 $atom:id10 $atom:id2 $atom:id1 $atom:id9 + $dihedral:id5 @dihedral:type5_unk_c6317 $atom:id8 $atom:id1 $atom:id6 $atom:id4 + $dihedral:id6 @dihedral:type6_unk_c6317 $atom:id8 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id7 @dihedral:type7_unk_c6317 $atom:id6 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id8 @dihedral:type8_unk_c6317 $atom:id10 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id9 @dihedral:type9_unk_c6317 $atom:id7 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id10 @dihedral:type10_unk_c6317 $atom:id9 $atom:id1 $atom:id6 $atom:id4 + $dihedral:id11 @dihedral:type11_unk_c6317 $atom:id3 $atom:id4 $atom:id6 $atom:id1 + $dihedral:id12 @dihedral:type12_unk_c6317 $atom:id10 $atom:id2 $atom:id1 $atom:id8 + $dihedral:id13 @dihedral:type13_unk_c6317 $atom:id4 $atom:id6 $atom:id1 $atom:id2 + $dihedral:id14 @dihedral:type14_unk_c6317 $atom:id9 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id15 @dihedral:type15_unk_c6317 $atom:id10 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id16 @dihedral:type16_unk_c6317 $atom:id8 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id17 @dihedral:type17_unk_c6317 $atom:id5 $atom:id4 $atom:id6 $atom:id1 + $dihedral:id18 @dihedral:type18_unk_c6317 $atom:id9 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id19 @dihedral:type19_unk_c6317 $atom:id7 $atom:id2 $atom:id1 $atom:id6 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_c6317 $atom:id2 $atom:id1 $atom:id3 $atom:id7 + $improper:id2 @improper:type2_unk_c6317 $atom:id1 $atom:id2 $atom:id6 $atom:id8 + $improper:id3 @improper:type3_unk_c6317 $atom:id1 $atom:id9 $atom:id6 $atom:id2 + $improper:id4 @improper:type4_unk_c6317 $atom:id2 $atom:id1 $atom:id10 $atom:id3 + $improper:id5 @improper:type5_unk_c6317 $atom:id4 $atom:id3 $atom:id5 $atom:id6 + } +} # end of "C3H3FO3 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C3H3FO3.pdb b/electrolytes/ff/C3H3FO3.pdb new file mode 100644 index 0000000..bc383c4 --- /dev/null +++ b/electrolytes/ff/C3H3FO3.pdb @@ -0,0 +1,23 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.493 1.000 0.000 +ATOM 3 O02 UNK 1 -0.832 1.000 1.363 +ATOM 4 C03 UNK 1 0.217 0.412 2.005 +ATOM 5 O04 UNK 1 0.197 0.066 3.173 +ATOM 6 O05 UNK 1 1.311 0.309 1.198 +ATOM 7 F06 UNK 1 -0.964 -0.153 -0.536 +ATOM 8 H07 UNK 1 1.420 2.009 0.070 +ATOM 9 H08 UNK 1 1.423 0.477 -0.861 +ATOM 10 H09 UNK 1 -0.930 1.847 -0.535 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 1 6 +CONECT 2 7 +CONECT 1 8 +CONECT 1 9 +CONECT 2 10 +CONECT 4 6 +END \ No newline at end of file diff --git a/electrolytes/ff/C3H4O3.lt b/electrolytes/ff/C3H4O3.lt new file mode 100644 index 0000000..4d3a5da --- /dev/null +++ b/electrolytes/ff/C3H4O3.lt @@ -0,0 +1,162 @@ +C3H4O3 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_6dedc @atom:type1_c_unk_6dedc 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_6dedc @atom:type2_c_unk_6dedc 0.066 3.5000000 + pair_coeff @atom:type3_o_unk_6dedc @atom:type3_o_unk_6dedc 0.140 2.9000000 + pair_coeff @atom:type4_c_unk_6dedc @atom:type4_c_unk_6dedc 0.070 3.5500000 + pair_coeff @atom:type5_o_unk_6dedc @atom:type5_o_unk_6dedc 0.210 2.9600000 + pair_coeff @atom:type6_o_unk_6dedc @atom:type6_o_unk_6dedc 0.140 2.9000000 + pair_coeff @atom:type7_h_unk_6dedc @atom:type7_h_unk_6dedc 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_6dedc @atom:type8_h_unk_6dedc 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_6dedc @atom:type9_h_unk_6dedc 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_6dedc @atom:type10_h_unk_6dedc 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_6dedc 268.0000 1.5290 + bond_coeff @bond:type2_unk_6dedc 320.0000 1.4100 + bond_coeff @bond:type3_unk_6dedc 214.0000 1.3270 + bond_coeff @bond:type4_unk_6dedc 570.0000 1.2290 + bond_coeff @bond:type5_unk_6dedc 320.0000 1.4100 + bond_coeff @bond:type6_unk_6dedc 340.0000 1.0900 + bond_coeff @bond:type7_unk_6dedc 340.0000 1.0900 + bond_coeff @bond:type8_unk_6dedc 340.0000 1.0900 + bond_coeff @bond:type9_unk_6dedc 340.0000 1.0900 + bond_coeff @bond:type10_unk_6dedc 214.0000 1.3270 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_6dedc 50.000 109.500 + angle_coeff @angle:type2_unk_6dedc 83.000 116.900 + angle_coeff @angle:type3_unk_6dedc 83.000 123.400 + angle_coeff @angle:type4_unk_6dedc 50.000 109.500 + angle_coeff @angle:type5_unk_6dedc 37.500 110.700 + angle_coeff @angle:type6_unk_6dedc 37.500 110.700 + angle_coeff @angle:type7_unk_6dedc 37.500 110.700 + angle_coeff @angle:type8_unk_6dedc 37.500 110.700 + angle_coeff @angle:type9_unk_6dedc 83.000 123.400 + angle_coeff @angle:type10_unk_6dedc 35.000 109.500 + angle_coeff @angle:type11_unk_6dedc 83.000 116.900 + angle_coeff @angle:type12_unk_6dedc 33.000 107.800 + angle_coeff @angle:type13_unk_6dedc 33.000 107.800 + angle_coeff @angle:type14_unk_6dedc 69.900 118.180 + angle_coeff @angle:type15_unk_6dedc 35.000 109.500 + angle_coeff @angle:type16_unk_6dedc 35.000 109.500 + angle_coeff @angle:type17_unk_6dedc 35.000 109.500 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_6dedc opls -1.220 -0.126 0.422 0.000 + dihedral_coeff @dihedral:type2_unk_6dedc opls 0.000 5.124 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_6dedc opls -0.550 0.000 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_6dedc opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type5_unk_6dedc opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type6_unk_6dedc opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type7_unk_6dedc opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type8_unk_6dedc opls 4.669 5.124 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_6dedc opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type10_unk_6dedc opls 4.669 5.124 0.000 0.000 + dihedral_coeff @dihedral:type11_unk_6dedc opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type12_unk_6dedc opls -1.220 -0.126 0.422 0.000 + dihedral_coeff @dihedral:type13_unk_6dedc opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type14_unk_6dedc opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type15_unk_6dedc opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type16_unk_6dedc opls 0.000 5.124 0.000 0.000 + dihedral_coeff @dihedral:type17_unk_6dedc opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type18_unk_6dedc opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type19_unk_6dedc opls 0.000 0.000 0.300 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_6dedc 0.000 -1 2 + improper_coeff @improper:type2_unk_6dedc 0.000 -1 2 + improper_coeff @improper:type3_unk_6dedc 0.000 -1 2 + improper_coeff @improper:type4_unk_6dedc 0.000 -1 2 + improper_coeff @improper:type5_unk_6dedc 10.500 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_6dedc 12.011 + @atom:type2_c_unk_6dedc 12.011 + @atom:type3_o_unk_6dedc 15.999 + @atom:type4_c_unk_6dedc 12.011 + @atom:type5_o_unk_6dedc 15.999 + @atom:type6_o_unk_6dedc 15.999 + @atom:type7_h_unk_6dedc 1.008 + @atom:type8_h_unk_6dedc 1.008 + @atom:type9_h_unk_6dedc 1.008 + @atom:type10_h_unk_6dedc 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_6dedc -0.04380000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_6dedc -0.04400000 -0.494 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_6dedc -0.32210000 -0.807 1.00000 1.38003 + $atom:id4 $mol:m1 @atom:type4_c_unk_6dedc 0.55660000 0.255 0.42349 2.01811 + $atom:id5 $mol:m1 @atom:type5_o_unk_6dedc -0.36810000 0.256 0.08917 3.19007 + $atom:id6 $mol:m1 @atom:type6_o_unk_6dedc -0.32080000 1.313 0.27105 1.17183 + $atom:id7 $mol:m1 @atom:type7_h_unk_6dedc 0.13560000 1.419 2.00771 0.09376 + $atom:id8 $mol:m1 @atom:type8_h_unk_6dedc 0.13560000 1.419 0.51621 -0.88638 + $atom:id9 $mol:m1 @atom:type9_h_unk_6dedc 0.13550000 -0.911 0.09440 -0.45287 + $atom:id10 $mol:m1 @atom:type10_h_unk_6dedc 0.13550000 -0.913 1.87890 -0.49705 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_6dedc $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_6dedc $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_6dedc $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_6dedc $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_6dedc $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_6dedc $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_6dedc $atom:id8 $atom:id1 + $bond:id8 @bond:type8_unk_6dedc $atom:id9 $atom:id2 + $bond:id9 @bond:type9_unk_6dedc $atom:id10 $atom:id2 + $bond:id10 @bond:type10_unk_6dedc $atom:id6 $atom:id4 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_6dedc $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_6dedc $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_6dedc $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_6dedc $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_6dedc $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_6dedc $atom:id2 $atom:id1 $atom:id8 + $angle:id7 @angle:type7_unk_6dedc $atom:id1 $atom:id2 $atom:id9 + $angle:id8 @angle:type8_unk_6dedc $atom:id1 $atom:id2 $atom:id10 + $angle:id9 @angle:type9_unk_6dedc $atom:id5 $atom:id4 $atom:id6 + $angle:id10 @angle:type10_unk_6dedc $atom:id6 $atom:id1 $atom:id7 + $angle:id11 @angle:type11_unk_6dedc $atom:id1 $atom:id6 $atom:id4 + $angle:id12 @angle:type12_unk_6dedc $atom:id9 $atom:id2 $atom:id10 + $angle:id13 @angle:type13_unk_6dedc $atom:id7 $atom:id1 $atom:id8 + $angle:id14 @angle:type14_unk_6dedc $atom:id3 $atom:id4 $atom:id6 + $angle:id15 @angle:type15_unk_6dedc $atom:id6 $atom:id1 $atom:id8 + $angle:id16 @angle:type16_unk_6dedc $atom:id3 $atom:id2 $atom:id9 + $angle:id17 @angle:type17_unk_6dedc $atom:id3 $atom:id2 $atom:id10 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_6dedc $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_6dedc $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_6dedc $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_6dedc $atom:id10 $atom:id2 $atom:id1 $atom:id8 + $dihedral:id5 @dihedral:type5_unk_6dedc $atom:id8 $atom:id1 $atom:id6 $atom:id4 + $dihedral:id6 @dihedral:type6_unk_6dedc $atom:id9 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id7 @dihedral:type7_unk_6dedc $atom:id9 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id8 @dihedral:type8_unk_6dedc $atom:id6 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id9 @dihedral:type9_unk_6dedc $atom:id7 $atom:id1 $atom:id6 $atom:id4 + $dihedral:id10 @dihedral:type10_unk_6dedc $atom:id3 $atom:id4 $atom:id6 $atom:id1 + $dihedral:id11 @dihedral:type11_unk_6dedc $atom:id10 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id12 @dihedral:type12_unk_6dedc $atom:id4 $atom:id6 $atom:id1 $atom:id2 + $dihedral:id13 @dihedral:type13_unk_6dedc $atom:id10 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id14 @dihedral:type14_unk_6dedc $atom:id10 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id15 @dihedral:type15_unk_6dedc $atom:id8 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id16 @dihedral:type16_unk_6dedc $atom:id5 $atom:id4 $atom:id6 $atom:id1 + $dihedral:id17 @dihedral:type17_unk_6dedc $atom:id9 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id18 @dihedral:type18_unk_6dedc $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id19 @dihedral:type19_unk_6dedc $atom:id9 $atom:id2 $atom:id1 $atom:id8 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_6dedc $atom:id1 $atom:id2 $atom:id6 $atom:id7 + $improper:id2 @improper:type2_unk_6dedc $atom:id1 $atom:id2 $atom:id6 $atom:id8 + $improper:id3 @improper:type3_unk_6dedc $atom:id2 $atom:id9 $atom:id3 $atom:id1 + $improper:id4 @improper:type4_unk_6dedc $atom:id2 $atom:id1 $atom:id10 $atom:id3 + $improper:id5 @improper:type5_unk_6dedc $atom:id4 $atom:id3 $atom:id5 $atom:id6 + } +} # end of "C3H4O3 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C3H4O3.pdb b/electrolytes/ff/C3H4O3.pdb new file mode 100644 index 0000000..784a4be --- /dev/null +++ b/electrolytes/ff/C3H4O3.pdb @@ -0,0 +1,23 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.494 1.000 0.000 +ATOM 3 O02 UNK 1 -0.807 1.000 1.380 +ATOM 4 C03 UNK 1 0.255 0.423 2.018 +ATOM 5 O04 UNK 1 0.256 0.089 3.190 +ATOM 6 O05 UNK 1 1.313 0.271 1.172 +ATOM 7 H06 UNK 1 1.419 2.008 0.094 +ATOM 8 H07 UNK 1 1.419 0.516 -0.886 +ATOM 9 H08 UNK 1 -0.911 0.094 -0.453 +ATOM 10 H09 UNK 1 -0.913 1.879 -0.497 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 1 6 +CONECT 1 7 +CONECT 1 8 +CONECT 2 9 +CONECT 2 10 +CONECT 4 6 +END \ No newline at end of file diff --git a/electrolytes/ff/C3H6O.lt b/electrolytes/ff/C3H6O.lt new file mode 100644 index 0000000..3f10463 --- /dev/null +++ b/electrolytes/ff/C3H6O.lt @@ -0,0 +1,142 @@ +C3H6O inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_a96c5 @atom:type1_c_unk_a96c5 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_a96c5 @atom:type2_c_unk_a96c5 0.070 3.5500000 + pair_coeff @atom:type3_o_unk_a96c5 @atom:type3_o_unk_a96c5 0.210 2.9600000 + pair_coeff @atom:type4_c_unk_a96c5 @atom:type4_c_unk_a96c5 0.066 3.5000000 + pair_coeff @atom:type5_h_unk_a96c5 @atom:type5_h_unk_a96c5 0.030 2.5000000 + pair_coeff @atom:type6_h_unk_a96c5 @atom:type6_h_unk_a96c5 0.030 2.5000000 + pair_coeff @atom:type7_h_unk_a96c5 @atom:type7_h_unk_a96c5 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_a96c5 @atom:type8_h_unk_a96c5 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_a96c5 @atom:type9_h_unk_a96c5 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_a96c5 @atom:type10_h_unk_a96c5 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_a96c5 317.0000 1.5220 + bond_coeff @bond:type2_unk_a96c5 570.0000 1.2290 + bond_coeff @bond:type3_unk_a96c5 317.0000 1.5220 + bond_coeff @bond:type4_unk_a96c5 340.0000 1.0900 + bond_coeff @bond:type5_unk_a96c5 340.0000 1.0900 + bond_coeff @bond:type6_unk_a96c5 340.0000 1.0900 + bond_coeff @bond:type7_unk_a96c5 340.0000 1.0900 + bond_coeff @bond:type8_unk_a96c5 340.0000 1.0900 + bond_coeff @bond:type9_unk_a96c5 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_a96c5 80.000 120.400 + angle_coeff @angle:type2_unk_a96c5 70.000 116.000 + angle_coeff @angle:type3_unk_a96c5 35.000 109.500 + angle_coeff @angle:type4_unk_a96c5 35.000 109.500 + angle_coeff @angle:type5_unk_a96c5 35.000 109.500 + angle_coeff @angle:type6_unk_a96c5 35.000 109.500 + angle_coeff @angle:type7_unk_a96c5 35.000 109.500 + angle_coeff @angle:type8_unk_a96c5 35.000 109.500 + angle_coeff @angle:type9_unk_a96c5 33.000 107.800 + angle_coeff @angle:type10_unk_a96c5 33.000 107.800 + angle_coeff @angle:type11_unk_a96c5 33.000 107.800 + angle_coeff @angle:type12_unk_a96c5 80.000 120.400 + angle_coeff @angle:type13_unk_a96c5 33.000 107.800 + angle_coeff @angle:type14_unk_a96c5 33.000 107.800 + angle_coeff @angle:type15_unk_a96c5 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_a96c5 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_a96c5 opls 0.000 0.000 0.275 0.000 + dihedral_coeff @dihedral:type3_unk_a96c5 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_a96c5 opls 0.000 0.000 0.275 0.000 + dihedral_coeff @dihedral:type5_unk_a96c5 opls 0.000 0.000 0.275 0.000 + dihedral_coeff @dihedral:type6_unk_a96c5 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type7_unk_a96c5 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type8_unk_a96c5 opls 0.000 0.000 0.275 0.000 + dihedral_coeff @dihedral:type9_unk_a96c5 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type10_unk_a96c5 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type11_unk_a96c5 opls 0.000 0.000 0.275 0.000 + dihedral_coeff @dihedral:type12_unk_a96c5 opls 0.000 0.000 0.275 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_a96c5 10.500 -1 2 + improper_coeff @improper:type2_unk_a96c5 0.000 -1 2 + improper_coeff @improper:type3_unk_a96c5 0.000 -1 2 + improper_coeff @improper:type4_unk_a96c5 0.000 -1 2 + improper_coeff @improper:type5_unk_a96c5 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_a96c5 12.011 + @atom:type2_c_unk_a96c5 12.011 + @atom:type3_o_unk_a96c5 15.999 + @atom:type4_c_unk_a96c5 12.011 + @atom:type5_h_unk_a96c5 1.008 + @atom:type6_h_unk_a96c5 1.008 + @atom:type7_h_unk_a96c5 1.008 + @atom:type8_h_unk_a96c5 1.008 + @atom:type9_h_unk_a96c5 1.008 + @atom:type10_h_unk_a96c5 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_a96c5 -0.30450000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_a96c5 0.31120000 -0.504 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_a96c5 -0.40200000 -1.147 1.00000 1.04939 + $atom:id4 $mol:m1 @atom:type4_c_unk_a96c5 -0.30340000 -1.192 1.00169 -1.33821 + $atom:id5 $mol:m1 @atom:type5_h_unk_a96c5 0.11690000 1.368 1.00000 1.02987 + $atom:id6 $mol:m1 @atom:type6_h_unk_a96c5 0.11690000 1.365 1.89707 -0.50597 + $atom:id7 $mol:m1 @atom:type7_h_unk_a96c5 0.11690000 1.365 0.10289 -0.50599 + $atom:id8 $mol:m1 @atom:type8_h_unk_a96c5 0.11600000 -0.456 1.00271 -2.14624 + $atom:id9 $mol:m1 @atom:type9_h_unk_a96c5 0.11600000 -1.809 1.89991 -1.42481 + $atom:id10 $mol:m1 @atom:type10_h_unk_a96c5 0.11600000 -1.809 0.10362 -1.42709 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_a96c5 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_a96c5 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_a96c5 $atom:id4 $atom:id2 + $bond:id4 @bond:type4_unk_a96c5 $atom:id5 $atom:id1 + $bond:id5 @bond:type5_unk_a96c5 $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_a96c5 $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_a96c5 $atom:id8 $atom:id4 + $bond:id8 @bond:type8_unk_a96c5 $atom:id9 $atom:id4 + $bond:id9 @bond:type9_unk_a96c5 $atom:id10 $atom:id4 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_a96c5 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_a96c5 $atom:id1 $atom:id2 $atom:id4 + $angle:id3 @angle:type3_unk_a96c5 $atom:id2 $atom:id1 $atom:id5 + $angle:id4 @angle:type4_unk_a96c5 $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_a96c5 $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_a96c5 $atom:id2 $atom:id4 $atom:id8 + $angle:id7 @angle:type7_unk_a96c5 $atom:id2 $atom:id4 $atom:id9 + $angle:id8 @angle:type8_unk_a96c5 $atom:id2 $atom:id4 $atom:id10 + $angle:id9 @angle:type9_unk_a96c5 $atom:id8 $atom:id4 $atom:id10 + $angle:id10 @angle:type10_unk_a96c5 $atom:id6 $atom:id1 $atom:id7 + $angle:id11 @angle:type11_unk_a96c5 $atom:id5 $atom:id1 $atom:id6 + $angle:id12 @angle:type12_unk_a96c5 $atom:id3 $atom:id2 $atom:id4 + $angle:id13 @angle:type13_unk_a96c5 $atom:id9 $atom:id4 $atom:id10 + $angle:id14 @angle:type14_unk_a96c5 $atom:id8 $atom:id4 $atom:id9 + $angle:id15 @angle:type15_unk_a96c5 $atom:id5 $atom:id1 $atom:id7 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_a96c5 $atom:id5 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id2 @dihedral:type2_unk_a96c5 $atom:id8 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id3 @dihedral:type3_unk_a96c5 $atom:id8 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_a96c5 $atom:id10 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id5 @dihedral:type5_unk_a96c5 $atom:id7 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id6 @dihedral:type6_unk_a96c5 $atom:id10 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id7 @dihedral:type7_unk_a96c5 $atom:id9 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_a96c5 $atom:id5 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id9 @dihedral:type9_unk_a96c5 $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id10 @dihedral:type10_unk_a96c5 $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id11 @dihedral:type11_unk_a96c5 $atom:id6 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id12 @dihedral:type12_unk_a96c5 $atom:id9 $atom:id4 $atom:id2 $atom:id1 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_a96c5 $atom:id2 $atom:id1 $atom:id3 $atom:id4 + $improper:id2 @improper:type2_unk_a96c5 $atom:id1 $atom:id2 $atom:id5 $atom:id6 + $improper:id3 @improper:type3_unk_a96c5 $atom:id1 $atom:id2 $atom:id5 $atom:id7 + $improper:id4 @improper:type4_unk_a96c5 $atom:id4 $atom:id9 $atom:id2 $atom:id8 + $improper:id5 @improper:type5_unk_a96c5 $atom:id4 $atom:id8 $atom:id10 $atom:id2 + } +} # end of "C3H6O inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C3H6O.pdb b/electrolytes/ff/C3H6O.pdb new file mode 100644 index 0000000..d9ea2a1 --- /dev/null +++ b/electrolytes/ff/C3H6O.pdb @@ -0,0 +1,22 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.504 1.000 0.000 +ATOM 3 O02 UNK 1 -1.147 1.000 1.049 +ATOM 4 C03 UNK 1 -1.193 1.002 -1.338 +ATOM 5 H04 UNK 1 1.368 1.000 1.030 +ATOM 6 H05 UNK 1 1.365 1.897 -0.506 +ATOM 7 H06 UNK 1 1.365 0.103 -0.506 +ATOM 8 H07 UNK 1 -0.456 1.003 -2.146 +ATOM 9 H08 UNK 1 -1.809 1.900 -1.425 +ATOM 10 H09 UNK 1 -1.809 0.104 -1.427 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 2 4 +CONECT 1 5 +CONECT 1 6 +CONECT 1 7 +CONECT 4 8 +CONECT 4 9 +CONECT 4 10 +END \ No newline at end of file diff --git a/electrolytes/ff/C3H6O3.lt b/electrolytes/ff/C3H6O3.lt new file mode 100644 index 0000000..a86dfce --- /dev/null +++ b/electrolytes/ff/C3H6O3.lt @@ -0,0 +1,152 @@ +C3H6O3 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_fe132 @atom:type1_c_unk_fe132 0.066 3.5000000 + pair_coeff @atom:type2_o_unk_fe132 @atom:type2_o_unk_fe132 0.140 2.9000000 + pair_coeff @atom:type3_c_unk_fe132 @atom:type3_c_unk_fe132 0.070 3.5500000 + pair_coeff @atom:type4_o_unk_fe132 @atom:type4_o_unk_fe132 0.210 2.9600000 + pair_coeff @atom:type5_o_unk_fe132 @atom:type5_o_unk_fe132 0.140 2.9000000 + pair_coeff @atom:type6_c_unk_fe132 @atom:type6_c_unk_fe132 0.066 3.5000000 + pair_coeff @atom:type7_h_unk_fe132 @atom:type7_h_unk_fe132 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_fe132 @atom:type8_h_unk_fe132 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_fe132 @atom:type9_h_unk_fe132 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_fe132 @atom:type10_h_unk_fe132 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_fe132 @atom:type11_h_unk_fe132 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_fe132 @atom:type12_h_unk_fe132 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_fe132 320.0000 1.4100 + bond_coeff @bond:type2_unk_fe132 214.0000 1.3270 + bond_coeff @bond:type3_unk_fe132 570.0000 1.2290 + bond_coeff @bond:type4_unk_fe132 214.0000 1.3270 + bond_coeff @bond:type5_unk_fe132 320.0000 1.4100 + bond_coeff @bond:type6_unk_fe132 340.0000 1.0900 + bond_coeff @bond:type7_unk_fe132 340.0000 1.0900 + bond_coeff @bond:type8_unk_fe132 340.0000 1.0900 + bond_coeff @bond:type9_unk_fe132 340.0000 1.0900 + bond_coeff @bond:type10_unk_fe132 340.0000 1.0900 + bond_coeff @bond:type11_unk_fe132 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_fe132 83.000 116.900 + angle_coeff @angle:type2_unk_fe132 83.000 123.400 + angle_coeff @angle:type3_unk_fe132 69.900 118.180 + angle_coeff @angle:type4_unk_fe132 83.000 116.900 + angle_coeff @angle:type5_unk_fe132 35.000 109.500 + angle_coeff @angle:type6_unk_fe132 35.000 109.500 + angle_coeff @angle:type7_unk_fe132 35.000 109.500 + angle_coeff @angle:type8_unk_fe132 35.000 109.500 + angle_coeff @angle:type9_unk_fe132 35.000 109.500 + angle_coeff @angle:type10_unk_fe132 35.000 109.500 + angle_coeff @angle:type11_unk_fe132 33.000 107.800 + angle_coeff @angle:type12_unk_fe132 33.000 107.800 + angle_coeff @angle:type13_unk_fe132 33.000 107.800 + angle_coeff @angle:type14_unk_fe132 33.000 107.800 + angle_coeff @angle:type15_unk_fe132 33.000 107.800 + angle_coeff @angle:type16_unk_fe132 83.000 123.400 + angle_coeff @angle:type17_unk_fe132 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_fe132 opls 0.000 5.124 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_fe132 opls 4.669 5.124 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_fe132 opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type4_unk_fe132 opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type5_unk_fe132 opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type6_unk_fe132 opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type7_unk_fe132 opls 4.669 5.124 0.000 0.000 + dihedral_coeff @dihedral:type8_unk_fe132 opls 0.000 5.124 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_fe132 opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type10_unk_fe132 opls 0.000 0.000 0.198 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_fe132 10.500 -1 2 + improper_coeff @improper:type2_unk_fe132 0.000 -1 2 + improper_coeff @improper:type3_unk_fe132 0.000 -1 2 + improper_coeff @improper:type4_unk_fe132 0.000 -1 2 + improper_coeff @improper:type5_unk_fe132 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_fe132 12.011 + @atom:type2_o_unk_fe132 15.999 + @atom:type3_c_unk_fe132 12.011 + @atom:type4_o_unk_fe132 15.999 + @atom:type5_o_unk_fe132 15.999 + @atom:type6_c_unk_fe132 12.011 + @atom:type7_h_unk_fe132 1.008 + @atom:type8_h_unk_fe132 1.008 + @atom:type9_h_unk_fe132 1.008 + @atom:type10_h_unk_fe132 1.008 + @atom:type11_h_unk_fe132 1.008 + @atom:type12_h_unk_fe132 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_fe132 -0.04380000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_o_unk_fe132 -0.31610000 -0.426 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_fe132 0.56610000 -0.973 1.00000 1.24128 + $atom:id4 $mol:m1 @atom:type4_o_unk_fe132 -0.49330000 -0.355 1.00000 2.29515 + $atom:id5 $mol:m1 @atom:type5_o_unk_fe132 -0.31550000 -2.323 1.00163 1.10783 + $atom:id6 $mol:m1 @atom:type6_c_unk_fe132 -0.04400000 -3.023 1.00016 2.34959 + $atom:id7 $mol:m1 @atom:type7_h_unk_fe132 0.10770000 1.338 1.00131 -1.03994 + $atom:id8 $mol:m1 @atom:type8_h_unk_fe132 0.10770000 1.385 0.09822 0.48697 + $atom:id9 $mol:m1 @atom:type9_h_unk_fe132 0.10770000 1.385 1.90056 0.48926 + $atom:id10 $mol:m1 @atom:type10_h_unk_fe132 0.10780000 -4.095 1.00033 2.13319 + $atom:id11 $mol:m1 @atom:type11_h_unk_fe132 0.10780000 -2.786 1.90111 2.92454 + $atom:id12 $mol:m1 @atom:type12_h_unk_fe132 0.10780000 -2.787 0.09840 2.92325 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_fe132 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_fe132 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_fe132 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_fe132 $atom:id5 $atom:id3 + $bond:id5 @bond:type5_unk_fe132 $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_fe132 $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_fe132 $atom:id8 $atom:id1 + $bond:id8 @bond:type8_unk_fe132 $atom:id9 $atom:id1 + $bond:id9 @bond:type9_unk_fe132 $atom:id10 $atom:id6 + $bond:id10 @bond:type10_unk_fe132 $atom:id11 $atom:id6 + $bond:id11 @bond:type11_unk_fe132 $atom:id12 $atom:id6 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_fe132 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_fe132 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_fe132 $atom:id2 $atom:id3 $atom:id5 + $angle:id4 @angle:type4_unk_fe132 $atom:id3 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_fe132 $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_fe132 $atom:id2 $atom:id1 $atom:id8 + $angle:id7 @angle:type7_unk_fe132 $atom:id2 $atom:id1 $atom:id9 + $angle:id8 @angle:type8_unk_fe132 $atom:id5 $atom:id6 $atom:id10 + $angle:id9 @angle:type9_unk_fe132 $atom:id5 $atom:id6 $atom:id11 + $angle:id10 @angle:type10_unk_fe132 $atom:id5 $atom:id6 $atom:id12 + $angle:id11 @angle:type11_unk_fe132 $atom:id7 $atom:id1 $atom:id8 + $angle:id12 @angle:type12_unk_fe132 $atom:id11 $atom:id6 $atom:id12 + $angle:id13 @angle:type13_unk_fe132 $atom:id10 $atom:id6 $atom:id12 + $angle:id14 @angle:type14_unk_fe132 $atom:id8 $atom:id1 $atom:id9 + $angle:id15 @angle:type15_unk_fe132 $atom:id7 $atom:id1 $atom:id9 + $angle:id16 @angle:type16_unk_fe132 $atom:id4 $atom:id3 $atom:id5 + $angle:id17 @angle:type17_unk_fe132 $atom:id10 $atom:id6 $atom:id11 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_fe132 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_fe132 $atom:id6 $atom:id5 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_fe132 $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_fe132 $atom:id10 $atom:id6 $atom:id5 $atom:id3 + $dihedral:id5 @dihedral:type5_unk_fe132 $atom:id12 $atom:id6 $atom:id5 $atom:id3 + $dihedral:id6 @dihedral:type6_unk_fe132 $atom:id11 $atom:id6 $atom:id5 $atom:id3 + $dihedral:id7 @dihedral:type7_unk_fe132 $atom:id5 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id8 @dihedral:type8_unk_fe132 $atom:id6 $atom:id5 $atom:id3 $atom:id4 + $dihedral:id9 @dihedral:type9_unk_fe132 $atom:id9 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id10 @dihedral:type10_unk_fe132 $atom:id8 $atom:id1 $atom:id2 $atom:id3 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_fe132 $atom:id3 $atom:id2 $atom:id4 $atom:id5 + $improper:id2 @improper:type2_unk_fe132 $atom:id1 $atom:id2 $atom:id7 $atom:id8 + $improper:id3 @improper:type3_unk_fe132 $atom:id1 $atom:id9 $atom:id7 $atom:id2 + $improper:id4 @improper:type4_unk_fe132 $atom:id6 $atom:id10 $atom:id11 $atom:id5 + $improper:id5 @improper:type5_unk_fe132 $atom:id6 $atom:id10 $atom:id12 $atom:id5 + } +} # end of "C3H6O3 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C3H6O3.pdb b/electrolytes/ff/C3H6O3.pdb new file mode 100644 index 0000000..04791fa --- /dev/null +++ b/electrolytes/ff/C3H6O3.pdb @@ -0,0 +1,26 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 O01 UNK 1 -0.426 1.000 0.000 +ATOM 3 C02 UNK 1 -0.973 1.000 1.241 +ATOM 4 O03 UNK 1 -0.355 1.000 2.295 +ATOM 5 O04 UNK 1 -2.323 1.002 1.108 +ATOM 6 C05 UNK 1 -3.023 1.000 2.350 +ATOM 7 H06 UNK 1 1.338 1.001 -1.040 +ATOM 8 H07 UNK 1 1.385 0.098 0.487 +ATOM 9 H08 UNK 1 1.385 1.901 0.489 +ATOM 10 H09 UNK 1 -4.095 1.000 2.133 +ATOM 11 H0A UNK 1 -2.786 1.901 2.925 +ATOM 12 H0B UNK 1 -2.787 0.098 2.923 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 3 5 +CONECT 5 6 +CONECT 1 7 +CONECT 1 8 +CONECT 1 9 +CONECT 6 10 +CONECT 6 11 +CONECT 6 12 +END \ No newline at end of file diff --git a/electrolytes/ff/C3H7NO-dimethyl.pdb b/electrolytes/ff/C3H7NO-dimethyl.pdb new file mode 100644 index 0000000..d087f18 --- /dev/null +++ b/electrolytes/ff/C3H7NO-dimethyl.pdb @@ -0,0 +1,27 @@ +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-09-20 +HETATM 1 C1 UNL 1 -0.613 1.187 0.783 1.00 0.00 C +HETATM 2 O1 UNL 1 -1.709 1.057 1.392 1.00 0.00 O +HETATM 3 N1 UNL 1 -0.041 0.090 0.056 1.00 0.00 N +HETATM 4 C2 UNL 1 1.233 0.294 -0.634 1.00 0.00 C +HETATM 5 C3 UNL 1 -0.729 -1.203 0.014 1.00 0.00 C +HETATM 6 H1 UNL 1 -0.105 2.142 0.813 1.00 0.00 H +HETATM 7 H2 UNL 1 1.567 -0.627 -1.157 1.00 0.00 H +HETATM 8 H3 UNL 1 2.014 0.582 0.101 1.00 0.00 H +HETATM 9 H4 UNL 1 1.125 1.103 -1.386 1.00 0.00 H +HETATM 10 H5 UNL 1 -1.733 -1.078 -0.443 1.00 0.00 H +HETATM 11 H6 UNL 1 -0.164 -1.948 -0.585 1.00 0.00 H +HETATM 12 H7 UNL 1 -0.844 -1.599 1.045 1.00 0.00 H +TER 13 UNL 1 +CONECT 1 2 3 6 +CONECT 2 1 +CONECT 3 1 4 5 +CONECT 4 3 7 8 9 +CONECT 5 3 10 11 12 +CONECT 6 1 +CONECT 7 4 +CONECT 8 4 +CONECT 9 4 +CONECT 10 5 +CONECT 11 5 +CONECT 12 5 +END diff --git a/electrolytes/ff/C3H7NO-methyl.pdb b/electrolytes/ff/C3H7NO-methyl.pdb new file mode 100644 index 0000000..6ddd98a --- /dev/null +++ b/electrolytes/ff/C3H7NO-methyl.pdb @@ -0,0 +1,26 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.504 1.000 0.000 +ATOM 3 O02 UNK 1 -1.161 1.000 1.034 +ATOM 4 N03 UNK 1 -1.044 0.998 -1.266 +ATOM 5 C04 UNK 1 -2.467 1.000 -1.498 +ATOM 6 H05 UNK 1 1.366 1.000 1.031 +ATOM 7 H06 UNK 1 1.371 1.896 -0.505 +ATOM 8 H07 UNK 1 1.371 0.104 -0.505 +ATOM 9 H08 UNK 1 -0.425 0.997 -2.066 +ATOM 10 H09 UNK 1 -3.033 1.002 -0.563 +ATOM 11 H0A UNK 1 -2.718 0.108 -2.077 +ATOM 12 H0B UNK 1 -2.716 1.890 -2.081 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 2 4 +CONECT 4 5 +CONECT 1 6 +CONECT 1 7 +CONECT 1 8 +CONECT 4 9 +CONECT 5 10 +CONECT 5 11 +CONECT 5 12 +END diff --git a/electrolytes/ff/C3H7NO.lt b/electrolytes/ff/C3H7NO.lt new file mode 100644 index 0000000..119044c --- /dev/null +++ b/electrolytes/ff/C3H7NO.lt @@ -0,0 +1,168 @@ +C3H7NO inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_4f576 @atom:type1_c_unk_4f576 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_4f576 @atom:type2_c_unk_4f576 0.070 3.5500000 + pair_coeff @atom:type3_o_unk_4f576 @atom:type3_o_unk_4f576 0.210 2.9600000 + pair_coeff @atom:type4_n_unk_4f576 @atom:type4_n_unk_4f576 0.170 3.2500000 + pair_coeff @atom:type5_c_unk_4f576 @atom:type5_c_unk_4f576 0.066 3.5000000 + pair_coeff @atom:type6_h_unk_4f576 @atom:type6_h_unk_4f576 0.030 2.5000000 + pair_coeff @atom:type7_h_unk_4f576 @atom:type7_h_unk_4f576 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_4f576 @atom:type8_h_unk_4f576 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_4f576 @atom:type9_h_unk_4f576 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_4f576 @atom:type10_h_unk_4f576 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_4f576 @atom:type11_h_unk_4f576 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_4f576 @atom:type12_h_unk_4f576 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_4f576 317.0000 1.5220 + bond_coeff @bond:type2_unk_4f576 570.0000 1.2290 + bond_coeff @bond:type3_unk_4f576 490.0000 1.3350 + bond_coeff @bond:type4_unk_4f576 337.0000 1.4490 + bond_coeff @bond:type5_unk_4f576 340.0000 1.0900 + bond_coeff @bond:type6_unk_4f576 340.0000 1.0900 + bond_coeff @bond:type7_unk_4f576 340.0000 1.0900 + bond_coeff @bond:type8_unk_4f576 434.0000 1.0100 + bond_coeff @bond:type9_unk_4f576 340.0000 1.0900 + bond_coeff @bond:type10_unk_4f576 340.0000 1.0900 + bond_coeff @bond:type11_unk_4f576 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_4f576 80.000 120.400 + angle_coeff @angle:type2_unk_4f576 70.000 116.600 + angle_coeff @angle:type3_unk_4f576 50.000 121.900 + angle_coeff @angle:type4_unk_4f576 35.000 109.500 + angle_coeff @angle:type5_unk_4f576 35.000 109.500 + angle_coeff @angle:type6_unk_4f576 35.000 109.500 + angle_coeff @angle:type7_unk_4f576 35.000 119.800 + angle_coeff @angle:type8_unk_4f576 35.000 109.500 + angle_coeff @angle:type9_unk_4f576 35.000 109.500 + angle_coeff @angle:type10_unk_4f576 35.000 109.500 + angle_coeff @angle:type11_unk_4f576 38.000 118.400 + angle_coeff @angle:type12_unk_4f576 33.000 107.800 + angle_coeff @angle:type13_unk_4f576 33.000 107.800 + angle_coeff @angle:type14_unk_4f576 80.000 122.900 + angle_coeff @angle:type15_unk_4f576 33.000 107.800 + angle_coeff @angle:type16_unk_4f576 33.000 107.800 + angle_coeff @angle:type17_unk_4f576 33.000 107.800 + angle_coeff @angle:type18_unk_4f576 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_4f576 opls 2.300 6.089 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_4f576 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_4f576 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_4f576 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type5_unk_4f576 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_4f576 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type7_unk_4f576 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type8_unk_4f576 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_4f576 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type10_unk_4f576 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type11_unk_4f576 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type12_unk_4f576 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type13_unk_4f576 opls 0.000 6.089 0.000 0.000 + dihedral_coeff @dihedral:type14_unk_4f576 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type15_unk_4f576 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type16_unk_4f576 opls 0.000 4.900 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_4f576 10.500 -1 2 + improper_coeff @improper:type2_unk_4f576 0.000 -1 2 + improper_coeff @improper:type3_unk_4f576 0.000 -1 2 + improper_coeff @improper:type4_unk_4f576 2.500 -1 2 + improper_coeff @improper:type5_unk_4f576 0.000 -1 2 + improper_coeff @improper:type6_unk_4f576 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_4f576 12.011 + @atom:type2_c_unk_4f576 12.011 + @atom:type3_o_unk_4f576 15.999 + @atom:type4_n_unk_4f576 14.007 + @atom:type5_c_unk_4f576 12.011 + @atom:type6_h_unk_4f576 1.008 + @atom:type7_h_unk_4f576 1.008 + @atom:type8_h_unk_4f576 1.008 + @atom:type9_h_unk_4f576 1.008 + @atom:type10_h_unk_4f576 1.008 + @atom:type11_h_unk_4f576 1.008 + @atom:type12_h_unk_4f576 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_4f576 -0.28640000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_4f576 0.62040000 -0.504 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_4f576 -0.44160000 -1.161 1.00000 1.03423 + $atom:id4 $mol:m1 @atom:type4_n_unk_4f576 -1.14720000 -1.044 0.99840 -1.26584 + $atom:id5 $mol:m1 @atom:type5_c_unk_4f576 0.10360000 -2.467 0.99965 -1.49802 + $atom:id6 $mol:m1 @atom:type6_h_unk_4f576 0.11730000 1.366 1.00000 1.03080 + $atom:id7 $mol:m1 @atom:type7_h_unk_4f576 0.11730000 1.371 1.89595 -0.50534 + $atom:id8 $mol:m1 @atom:type8_h_unk_4f576 0.11730000 1.371 0.10409 -0.50532 + $atom:id9 $mol:m1 @atom:type9_h_unk_4f576 0.51880000 -0.425 0.99739 -2.06564 + $atom:id10 $mol:m1 @atom:type10_h_unk_4f576 0.09350000 -3.033 1.00195 -0.56338 + $atom:id11 $mol:m1 @atom:type11_h_unk_4f576 0.09350000 -2.718 0.10757 -2.07735 + $atom:id12 $mol:m1 @atom:type12_h_unk_4f576 0.09350000 -2.716 1.89027 -2.08050 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_4f576 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_4f576 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_4f576 $atom:id4 $atom:id2 + $bond:id4 @bond:type4_unk_4f576 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_4f576 $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_4f576 $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_4f576 $atom:id8 $atom:id1 + $bond:id8 @bond:type8_unk_4f576 $atom:id9 $atom:id4 + $bond:id9 @bond:type9_unk_4f576 $atom:id10 $atom:id5 + $bond:id10 @bond:type10_unk_4f576 $atom:id11 $atom:id5 + $bond:id11 @bond:type11_unk_4f576 $atom:id12 $atom:id5 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_4f576 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_4f576 $atom:id1 $atom:id2 $atom:id4 + $angle:id3 @angle:type3_unk_4f576 $atom:id2 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_4f576 $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_4f576 $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_4f576 $atom:id2 $atom:id1 $atom:id8 + $angle:id7 @angle:type7_unk_4f576 $atom:id2 $atom:id4 $atom:id9 + $angle:id8 @angle:type8_unk_4f576 $atom:id4 $atom:id5 $atom:id10 + $angle:id9 @angle:type9_unk_4f576 $atom:id4 $atom:id5 $atom:id11 + $angle:id10 @angle:type10_unk_4f576 $atom:id4 $atom:id5 $atom:id12 + $angle:id11 @angle:type11_unk_4f576 $atom:id5 $atom:id4 $atom:id9 + $angle:id12 @angle:type12_unk_4f576 $atom:id7 $atom:id1 $atom:id8 + $angle:id13 @angle:type13_unk_4f576 $atom:id6 $atom:id1 $atom:id7 + $angle:id14 @angle:type14_unk_4f576 $atom:id3 $atom:id2 $atom:id4 + $angle:id15 @angle:type15_unk_4f576 $atom:id6 $atom:id1 $atom:id8 + $angle:id16 @angle:type16_unk_4f576 $atom:id10 $atom:id5 $atom:id11 + $angle:id17 @angle:type17_unk_4f576 $atom:id10 $atom:id5 $atom:id12 + $angle:id18 @angle:type18_unk_4f576 $atom:id11 $atom:id5 $atom:id12 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_4f576 $atom:id5 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_4f576 $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id3 @dihedral:type3_unk_4f576 $atom:id10 $atom:id5 $atom:id4 $atom:id2 + $dihedral:id4 @dihedral:type4_unk_4f576 $atom:id11 $atom:id5 $atom:id4 $atom:id9 + $dihedral:id5 @dihedral:type5_unk_4f576 $atom:id10 $atom:id5 $atom:id4 $atom:id9 + $dihedral:id6 @dihedral:type6_unk_4f576 $atom:id7 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id7 @dihedral:type7_unk_4f576 $atom:id8 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id8 @dihedral:type8_unk_4f576 $atom:id9 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id9 @dihedral:type9_unk_4f576 $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id10 @dihedral:type10_unk_4f576 $atom:id12 $atom:id5 $atom:id4 $atom:id9 + $dihedral:id11 @dihedral:type11_unk_4f576 $atom:id12 $atom:id5 $atom:id4 $atom:id2 + $dihedral:id12 @dihedral:type12_unk_4f576 $atom:id8 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id13 @dihedral:type13_unk_4f576 $atom:id5 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id14 @dihedral:type14_unk_4f576 $atom:id11 $atom:id5 $atom:id4 $atom:id2 + $dihedral:id15 @dihedral:type15_unk_4f576 $atom:id6 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id16 @dihedral:type16_unk_4f576 $atom:id9 $atom:id4 $atom:id2 $atom:id1 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_4f576 $atom:id2 $atom:id1 $atom:id3 $atom:id4 + $improper:id2 @improper:type2_unk_4f576 $atom:id1 $atom:id2 $atom:id6 $atom:id7 + $improper:id3 @improper:type3_unk_4f576 $atom:id1 $atom:id2 $atom:id6 $atom:id8 + $improper:id4 @improper:type4_unk_4f576 $atom:id4 $atom:id9 $atom:id2 $atom:id5 + $improper:id5 @improper:type5_unk_4f576 $atom:id5 $atom:id10 $atom:id11 $atom:id4 + $improper:id6 @improper:type6_unk_4f576 $atom:id5 $atom:id4 $atom:id10 $atom:id12 + } +} # end of "C3H7NO inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C3H7O-.lt b/electrolytes/ff/C3H7O-.lt new file mode 100644 index 0000000..93ee4a4 --- /dev/null +++ b/electrolytes/ff/C3H7O-.lt @@ -0,0 +1,167 @@ +C3H7O- inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_21ffd @atom:type1_c_unk_21ffd 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_21ffd @atom:type2_c_unk_21ffd 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_21ffd @atom:type3_c_unk_21ffd 0.066 3.5000000 + pair_coeff @atom:type4_o_unk_21ffd @atom:type4_o_unk_21ffd 0.170 3.1200000 + pair_coeff @atom:type5_h_unk_21ffd @atom:type5_h_unk_21ffd 0.030 2.5000000 + pair_coeff @atom:type6_h_unk_21ffd @atom:type6_h_unk_21ffd 0.030 2.5000000 + pair_coeff @atom:type7_h_unk_21ffd @atom:type7_h_unk_21ffd 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_21ffd @atom:type8_h_unk_21ffd 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_21ffd @atom:type9_h_unk_21ffd 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_21ffd @atom:type10_h_unk_21ffd 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_21ffd @atom:type11_h_unk_21ffd 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_21ffd 268.0000 1.5290 + bond_coeff @bond:type2_unk_21ffd 268.0000 1.5290 + bond_coeff @bond:type3_unk_21ffd 320.0000 1.4100 + bond_coeff @bond:type4_unk_21ffd 340.0000 1.0900 + bond_coeff @bond:type5_unk_21ffd 340.0000 1.0900 + bond_coeff @bond:type6_unk_21ffd 340.0000 1.0900 + bond_coeff @bond:type7_unk_21ffd 340.0000 1.0900 + bond_coeff @bond:type8_unk_21ffd 340.0000 1.0900 + bond_coeff @bond:type9_unk_21ffd 340.0000 1.0900 + bond_coeff @bond:type10_unk_21ffd 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_21ffd 58.350 112.700 + angle_coeff @angle:type2_unk_21ffd 50.000 109.500 + angle_coeff @angle:type3_unk_21ffd 37.500 110.700 + angle_coeff @angle:type4_unk_21ffd 37.500 110.700 + angle_coeff @angle:type5_unk_21ffd 37.500 110.700 + angle_coeff @angle:type6_unk_21ffd 37.500 110.700 + angle_coeff @angle:type7_unk_21ffd 37.500 110.700 + angle_coeff @angle:type8_unk_21ffd 37.500 110.700 + angle_coeff @angle:type9_unk_21ffd 37.500 110.700 + angle_coeff @angle:type10_unk_21ffd 35.000 109.500 + angle_coeff @angle:type11_unk_21ffd 33.000 107.800 + angle_coeff @angle:type12_unk_21ffd 33.000 107.800 + angle_coeff @angle:type13_unk_21ffd 50.000 109.500 + angle_coeff @angle:type14_unk_21ffd 33.000 107.800 + angle_coeff @angle:type15_unk_21ffd 33.000 107.800 + angle_coeff @angle:type16_unk_21ffd 37.500 110.700 + angle_coeff @angle:type17_unk_21ffd 33.000 107.800 + angle_coeff @angle:type18_unk_21ffd 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_21ffd opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type2_unk_21ffd opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type3_unk_21ffd opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type4_unk_21ffd opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type5_unk_21ffd opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type6_unk_21ffd opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type7_unk_21ffd opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type8_unk_21ffd opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type9_unk_21ffd opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_21ffd opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_21ffd opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type12_unk_21ffd opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type13_unk_21ffd opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type14_unk_21ffd opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type15_unk_21ffd opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type16_unk_21ffd opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type17_unk_21ffd opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type18_unk_21ffd opls 0.000 0.000 0.468 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_21ffd 0.000 -1 2 + improper_coeff @improper:type2_unk_21ffd 0.000 -1 2 + improper_coeff @improper:type3_unk_21ffd 0.000 -1 2 + improper_coeff @improper:type4_unk_21ffd 0.000 -1 2 + improper_coeff @improper:type5_unk_21ffd 0.000 -1 2 + improper_coeff @improper:type6_unk_21ffd 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_21ffd 12.011 + @atom:type2_c_unk_21ffd 12.011 + @atom:type3_c_unk_21ffd 12.011 + @atom:type4_o_unk_21ffd 15.999 + @atom:type5_h_unk_21ffd 1.008 + @atom:type6_h_unk_21ffd 1.008 + @atom:type7_h_unk_21ffd 1.008 + @atom:type8_h_unk_21ffd 1.008 + @atom:type9_h_unk_21ffd 1.008 + @atom:type10_h_unk_21ffd 1.008 + @atom:type11_h_unk_21ffd 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_21ffd -0.24260000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_21ffd 0.23210000 -0.538 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_21ffd -0.24270000 -1.047 1.00000 1.45095 + $atom:id4 $mol:m1 @atom:type4_o_unk_21ffd -0.80410000 -0.943 2.12079 -0.57151 + $atom:id5 $mol:m1 @atom:type5_h_unk_21ffd 0.01870000 1.380 0.10926 0.51477 + $atom:id6 $mol:m1 @atom:type6_h_unk_21ffd 0.01870000 1.420 1.87606 0.51169 + $atom:id7 $mol:m1 @atom:type7_h_unk_21ffd 0.01870000 1.401 0.98111 -1.02145 + $atom:id8 $mol:m1 @atom:type8_h_unk_21ffd -0.05480000 -0.837 0.03017 -0.42235 + $atom:id9 $mol:m1 @atom:type9_h_unk_21ffd 0.01870000 -0.703 1.87608 2.01649 + $atom:id10 $mol:m1 @atom:type10_h_unk_21ffd 0.01870000 -0.687 0.10934 1.97972 + $atom:id11 $mol:m1 @atom:type11_h_unk_21ffd 0.01870000 -2.144 0.98347 1.49079 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_21ffd $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_21ffd $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_21ffd $atom:id4 $atom:id2 + $bond:id4 @bond:type4_unk_21ffd $atom:id5 $atom:id1 + $bond:id5 @bond:type5_unk_21ffd $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_21ffd $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_21ffd $atom:id8 $atom:id2 + $bond:id8 @bond:type8_unk_21ffd $atom:id9 $atom:id3 + $bond:id9 @bond:type9_unk_21ffd $atom:id10 $atom:id3 + $bond:id10 @bond:type10_unk_21ffd $atom:id11 $atom:id3 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_21ffd $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_21ffd $atom:id1 $atom:id2 $atom:id4 + $angle:id3 @angle:type3_unk_21ffd $atom:id2 $atom:id1 $atom:id5 + $angle:id4 @angle:type4_unk_21ffd $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_21ffd $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_21ffd $atom:id1 $atom:id2 $atom:id8 + $angle:id7 @angle:type7_unk_21ffd $atom:id2 $atom:id3 $atom:id9 + $angle:id8 @angle:type8_unk_21ffd $atom:id2 $atom:id3 $atom:id10 + $angle:id9 @angle:type9_unk_21ffd $atom:id2 $atom:id3 $atom:id11 + $angle:id10 @angle:type10_unk_21ffd $atom:id4 $atom:id2 $atom:id8 + $angle:id11 @angle:type11_unk_21ffd $atom:id6 $atom:id1 $atom:id7 + $angle:id12 @angle:type12_unk_21ffd $atom:id5 $atom:id1 $atom:id6 + $angle:id13 @angle:type13_unk_21ffd $atom:id3 $atom:id2 $atom:id4 + $angle:id14 @angle:type14_unk_21ffd $atom:id10 $atom:id3 $atom:id11 + $angle:id15 @angle:type15_unk_21ffd $atom:id9 $atom:id3 $atom:id11 + $angle:id16 @angle:type16_unk_21ffd $atom:id3 $atom:id2 $atom:id8 + $angle:id17 @angle:type17_unk_21ffd $atom:id5 $atom:id1 $atom:id7 + $angle:id18 @angle:type18_unk_21ffd $atom:id9 $atom:id3 $atom:id10 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_21ffd $atom:id5 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id2 @dihedral:type2_unk_21ffd $atom:id9 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id3 @dihedral:type3_unk_21ffd $atom:id11 $atom:id3 $atom:id2 $atom:id8 + $dihedral:id4 @dihedral:type4_unk_21ffd $atom:id10 $atom:id3 $atom:id2 $atom:id8 + $dihedral:id5 @dihedral:type5_unk_21ffd $atom:id9 $atom:id3 $atom:id2 $atom:id4 + $dihedral:id6 @dihedral:type6_unk_21ffd $atom:id8 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id7 @dihedral:type7_unk_21ffd $atom:id11 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id8 @dihedral:type8_unk_21ffd $atom:id10 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id9 @dihedral:type9_unk_21ffd $atom:id9 $atom:id3 $atom:id2 $atom:id8 + $dihedral:id10 @dihedral:type10_unk_21ffd $atom:id8 $atom:id2 $atom:id1 $atom:id5 + $dihedral:id11 @dihedral:type11_unk_21ffd $atom:id11 $atom:id3 $atom:id2 $atom:id4 + $dihedral:id12 @dihedral:type12_unk_21ffd $atom:id8 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id13 @dihedral:type13_unk_21ffd $atom:id10 $atom:id3 $atom:id2 $atom:id4 + $dihedral:id14 @dihedral:type14_unk_21ffd $atom:id5 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id15 @dihedral:type15_unk_21ffd $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id16 @dihedral:type16_unk_21ffd $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id17 @dihedral:type17_unk_21ffd $atom:id6 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id18 @dihedral:type18_unk_21ffd $atom:id7 $atom:id1 $atom:id2 $atom:id4 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_21ffd $atom:id2 $atom:id1 $atom:id3 $atom:id4 + $improper:id2 @improper:type2_unk_21ffd $atom:id1 $atom:id2 $atom:id5 $atom:id6 + $improper:id3 @improper:type3_unk_21ffd $atom:id1 $atom:id2 $atom:id5 $atom:id7 + $improper:id4 @improper:type4_unk_21ffd $atom:id2 $atom:id1 $atom:id3 $atom:id8 + $improper:id5 @improper:type5_unk_21ffd $atom:id3 $atom:id9 $atom:id10 $atom:id2 + $improper:id6 @improper:type6_unk_21ffd $atom:id3 $atom:id9 $atom:id2 $atom:id11 + } +} # end of "C3H7O- inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C3H7O-.pdb b/electrolytes/ff/C3H7O-.pdb new file mode 100644 index 0000000..b7b2a25 --- /dev/null +++ b/electrolytes/ff/C3H7O-.pdb @@ -0,0 +1,24 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.538 1.000 0.000 +ATOM 3 C02 UNK 1 -1.047 1.000 1.451 +ATOM 4 O03 UNK 1 -0.943 2.121 -0.572 +ATOM 5 H04 UNK 1 1.380 0.109 0.515 +ATOM 6 H05 UNK 1 1.420 1.876 0.512 +ATOM 7 H06 UNK 1 1.401 0.981 -1.021 +ATOM 8 H07 UNK 1 -0.837 0.030 -0.422 +ATOM 9 H08 UNK 1 -0.703 1.876 2.016 +ATOM 10 H09 UNK 1 -0.687 0.109 1.980 +ATOM 11 H0A UNK 1 -2.144 0.983 1.491 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 2 4 +CONECT 1 5 +CONECT 1 6 +CONECT 1 7 +CONECT 2 8 +CONECT 3 9 +CONECT 3 10 +CONECT 3 11 +END \ No newline at end of file diff --git a/electrolytes/ff/C3H8NO+.lt b/electrolytes/ff/C3H8NO+.lt new file mode 100644 index 0000000..29fd049 --- /dev/null +++ b/electrolytes/ff/C3H8NO+.lt @@ -0,0 +1,191 @@ +C3H8NO+ inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_b1292 @atom:type1_c_unk_b1292 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_b1292 @atom:type2_c_unk_b1292 0.070 3.5500000 + pair_coeff @atom:type3_o_unk_b1292 @atom:type3_o_unk_b1292 0.210 2.9600000 + pair_coeff @atom:type4_n_unk_b1292 @atom:type4_n_unk_b1292 0.170 3.2500000 + pair_coeff @atom:type5_h_unk_b1292 @atom:type5_h_unk_b1292 0.000 0.0000000 + pair_coeff @atom:type6_h_unk_b1292 @atom:type6_h_unk_b1292 0.000 0.0000000 + pair_coeff @atom:type7_c_unk_b1292 @atom:type7_c_unk_b1292 0.066 3.5000000 + pair_coeff @atom:type8_h_unk_b1292 @atom:type8_h_unk_b1292 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_b1292 @atom:type9_h_unk_b1292 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_b1292 @atom:type10_h_unk_b1292 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_b1292 @atom:type11_h_unk_b1292 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_b1292 @atom:type12_h_unk_b1292 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_b1292 @atom:type13_h_unk_b1292 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_b1292 317.0000 1.5220 + bond_coeff @bond:type2_unk_b1292 570.0000 1.2290 + bond_coeff @bond:type3_unk_b1292 317.0000 1.5220 + bond_coeff @bond:type4_unk_b1292 434.0000 1.0100 + bond_coeff @bond:type5_unk_b1292 434.0000 1.0100 + bond_coeff @bond:type6_unk_b1292 367.0000 1.4710 + bond_coeff @bond:type7_unk_b1292 340.0000 1.0900 + bond_coeff @bond:type8_unk_b1292 340.0000 1.0900 + bond_coeff @bond:type9_unk_b1292 340.0000 1.0900 + bond_coeff @bond:type10_unk_b1292 340.0000 1.0900 + bond_coeff @bond:type11_unk_b1292 340.0000 1.0900 + bond_coeff @bond:type12_unk_b1292 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_b1292 80.000 120.400 + angle_coeff @angle:type2_unk_b1292 70.000 116.000 + angle_coeff @angle:type3_unk_b1292 32.150 107.640 + angle_coeff @angle:type4_unk_b1292 32.150 107.640 + angle_coeff @angle:type5_unk_b1292 63.000 111.100 + angle_coeff @angle:type6_unk_b1292 35.000 109.500 + angle_coeff @angle:type7_unk_b1292 35.000 109.500 + angle_coeff @angle:type8_unk_b1292 35.000 109.500 + angle_coeff @angle:type9_unk_b1292 35.000 109.500 + angle_coeff @angle:type10_unk_b1292 35.000 109.500 + angle_coeff @angle:type11_unk_b1292 35.000 109.500 + angle_coeff @angle:type12_unk_b1292 43.600 109.500 + angle_coeff @angle:type13_unk_b1292 33.000 107.800 + angle_coeff @angle:type14_unk_b1292 33.000 107.800 + angle_coeff @angle:type15_unk_b1292 80.000 120.400 + angle_coeff @angle:type16_unk_b1292 33.000 107.800 + angle_coeff @angle:type17_unk_b1292 32.150 107.640 + angle_coeff @angle:type18_unk_b1292 32.150 107.640 + angle_coeff @angle:type19_unk_b1292 33.000 107.800 + angle_coeff @angle:type20_unk_b1292 33.000 107.800 + angle_coeff @angle:type21_unk_b1292 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_b1292 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_b1292 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_b1292 opls 0.000 0.000 0.462 0.000 + dihedral_coeff @dihedral:type4_unk_b1292 opls 0.000 0.000 0.462 0.000 + dihedral_coeff @dihedral:type5_unk_b1292 opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type6_unk_b1292 opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type7_unk_b1292 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type8_unk_b1292 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_b1292 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type10_unk_b1292 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type11_unk_b1292 opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type12_unk_b1292 opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type13_unk_b1292 opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type14_unk_b1292 opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type15_unk_b1292 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type16_unk_b1292 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type17_unk_b1292 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type18_unk_b1292 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type19_unk_b1292 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type20_unk_b1292 opls 0.000 0.000 0.462 0.000 + dihedral_coeff @dihedral:type21_unk_b1292 opls 0.000 4.900 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_b1292 10.500 -1 2 + improper_coeff @improper:type2_unk_b1292 0.000 -1 2 + improper_coeff @improper:type3_unk_b1292 0.000 -1 2 + improper_coeff @improper:type4_unk_b1292 0.000 -1 2 + improper_coeff @improper:type5_unk_b1292 0.000 -1 2 + improper_coeff @improper:type6_unk_b1292 0.000 -1 2 + improper_coeff @improper:type7_unk_b1292 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_b1292 12.011 + @atom:type2_c_unk_b1292 12.011 + @atom:type3_o_unk_b1292 15.999 + @atom:type4_n_unk_b1292 14.007 + @atom:type5_h_unk_b1292 1.008 + @atom:type6_h_unk_b1292 1.008 + @atom:type7_c_unk_b1292 12.011 + @atom:type8_h_unk_b1292 1.008 + @atom:type9_h_unk_b1292 1.008 + @atom:type10_h_unk_b1292 1.008 + @atom:type11_h_unk_b1292 1.008 + @atom:type12_h_unk_b1292 1.008 + @atom:type13_h_unk_b1292 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_b1292 -0.23240000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_b1292 0.31700000 -0.495 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_b1292 -0.24600000 -1.196 1.00000 0.99386 + $atom:id4 $mol:m1 @atom:type4_n_unk_b1292 -0.37070000 -1.284 1.00147 -1.16294 + $atom:id5 $mol:m1 @atom:type5_h_unk_b1292 0.37710000 -2.088 0.42070 -0.88828 + $atom:id6 $mol:m1 @atom:type6_h_unk_b1292 0.37710000 -1.716 1.93354 -1.16697 + $atom:id7 $mol:m1 @atom:type7_c_unk_b1292 -0.12770000 -0.710 0.65686 -2.46593 + $atom:id8 $mol:m1 @atom:type8_h_unk_b1292 0.15270000 1.358 1.00000 1.03355 + $atom:id9 $mol:m1 @atom:type9_h_unk_b1292 0.15270000 1.365 1.90025 -0.49964 + $atom:id10 $mol:m1 @atom:type10_h_unk_b1292 0.15270000 1.381 0.10330 -0.49632 + $atom:id11 $mol:m1 @atom:type11_h_unk_b1292 0.14920000 0.032 -0.13414 -2.34387 + $atom:id12 $mol:m1 @atom:type12_h_unk_b1292 0.14920000 -0.265 1.55509 -2.89825 + $atom:id13 $mol:m1 @atom:type13_h_unk_b1292 0.14920000 -1.526 0.29488 -3.09703 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_b1292 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_b1292 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_b1292 $atom:id4 $atom:id2 + $bond:id4 @bond:type4_unk_b1292 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_b1292 $atom:id6 $atom:id4 + $bond:id6 @bond:type6_unk_b1292 $atom:id7 $atom:id4 + $bond:id7 @bond:type7_unk_b1292 $atom:id8 $atom:id1 + $bond:id8 @bond:type8_unk_b1292 $atom:id9 $atom:id1 + $bond:id9 @bond:type9_unk_b1292 $atom:id10 $atom:id1 + $bond:id10 @bond:type10_unk_b1292 $atom:id11 $atom:id7 + $bond:id11 @bond:type11_unk_b1292 $atom:id12 $atom:id7 + $bond:id12 @bond:type12_unk_b1292 $atom:id13 $atom:id7 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_b1292 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_b1292 $atom:id1 $atom:id2 $atom:id4 + $angle:id3 @angle:type3_unk_b1292 $atom:id2 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_b1292 $atom:id2 $atom:id4 $atom:id6 + $angle:id5 @angle:type5_unk_b1292 $atom:id2 $atom:id4 $atom:id7 + $angle:id6 @angle:type6_unk_b1292 $atom:id2 $atom:id1 $atom:id8 + $angle:id7 @angle:type7_unk_b1292 $atom:id2 $atom:id1 $atom:id9 + $angle:id8 @angle:type8_unk_b1292 $atom:id2 $atom:id1 $atom:id10 + $angle:id9 @angle:type9_unk_b1292 $atom:id4 $atom:id7 $atom:id11 + $angle:id10 @angle:type10_unk_b1292 $atom:id4 $atom:id7 $atom:id12 + $angle:id11 @angle:type11_unk_b1292 $atom:id4 $atom:id7 $atom:id13 + $angle:id12 @angle:type12_unk_b1292 $atom:id5 $atom:id4 $atom:id6 + $angle:id13 @angle:type13_unk_b1292 $atom:id11 $atom:id7 $atom:id13 + $angle:id14 @angle:type14_unk_b1292 $atom:id12 $atom:id7 $atom:id13 + $angle:id15 @angle:type15_unk_b1292 $atom:id3 $atom:id2 $atom:id4 + $angle:id16 @angle:type16_unk_b1292 $atom:id8 $atom:id1 $atom:id10 + $angle:id17 @angle:type17_unk_b1292 $atom:id5 $atom:id4 $atom:id7 + $angle:id18 @angle:type18_unk_b1292 $atom:id6 $atom:id4 $atom:id7 + $angle:id19 @angle:type19_unk_b1292 $atom:id8 $atom:id1 $atom:id9 + $angle:id20 @angle:type20_unk_b1292 $atom:id9 $atom:id1 $atom:id10 + $angle:id21 @angle:type21_unk_b1292 $atom:id11 $atom:id7 $atom:id12 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_b1292 $atom:id5 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_b1292 $atom:id8 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id3 @dihedral:type3_unk_b1292 $atom:id11 $atom:id7 $atom:id4 $atom:id2 + $dihedral:id4 @dihedral:type4_unk_b1292 $atom:id13 $atom:id7 $atom:id4 $atom:id2 + $dihedral:id5 @dihedral:type5_unk_b1292 $atom:id12 $atom:id7 $atom:id4 $atom:id6 + $dihedral:id6 @dihedral:type6_unk_b1292 $atom:id13 $atom:id7 $atom:id4 $atom:id5 + $dihedral:id7 @dihedral:type7_unk_b1292 $atom:id10 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id8 @dihedral:type8_unk_b1292 $atom:id10 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id9 @dihedral:type9_unk_b1292 $atom:id9 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id10 @dihedral:type10_unk_b1292 $atom:id6 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id11 @dihedral:type11_unk_b1292 $atom:id12 $atom:id7 $atom:id4 $atom:id5 + $dihedral:id12 @dihedral:type12_unk_b1292 $atom:id13 $atom:id7 $atom:id4 $atom:id6 + $dihedral:id13 @dihedral:type13_unk_b1292 $atom:id11 $atom:id7 $atom:id4 $atom:id5 + $dihedral:id14 @dihedral:type14_unk_b1292 $atom:id11 $atom:id7 $atom:id4 $atom:id6 + $dihedral:id15 @dihedral:type15_unk_b1292 $atom:id7 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id16 @dihedral:type16_unk_b1292 $atom:id9 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id17 @dihedral:type17_unk_b1292 $atom:id8 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id18 @dihedral:type18_unk_b1292 $atom:id7 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id19 @dihedral:type19_unk_b1292 $atom:id5 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id20 @dihedral:type20_unk_b1292 $atom:id12 $atom:id7 $atom:id4 $atom:id2 + $dihedral:id21 @dihedral:type21_unk_b1292 $atom:id6 $atom:id4 $atom:id2 $atom:id3 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_b1292 $atom:id2 $atom:id1 $atom:id3 $atom:id4 + $improper:id2 @improper:type2_unk_b1292 $atom:id4 $atom:id2 $atom:id5 $atom:id6 + $improper:id3 @improper:type3_unk_b1292 $atom:id4 $atom:id2 $atom:id5 $atom:id7 + $improper:id4 @improper:type4_unk_b1292 $atom:id1 $atom:id9 $atom:id8 $atom:id2 + $improper:id5 @improper:type5_unk_b1292 $atom:id1 $atom:id10 $atom:id8 $atom:id2 + $improper:id6 @improper:type6_unk_b1292 $atom:id7 $atom:id4 $atom:id11 $atom:id12 + $improper:id7 @improper:type7_unk_b1292 $atom:id7 $atom:id11 $atom:id4 $atom:id13 + } +} # end of "C3H8NO+ inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C3H8NO+.pdb b/electrolytes/ff/C3H8NO+.pdb new file mode 100644 index 0000000..218f73c --- /dev/null +++ b/electrolytes/ff/C3H8NO+.pdb @@ -0,0 +1,28 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.495 1.000 0.000 +ATOM 3 O02 UNK 1 -1.196 1.000 0.994 +ATOM 4 N03 UNK 1 -1.284 1.001 -1.163 +ATOM 5 H04 UNK 1 -2.088 0.421 -0.888 +ATOM 6 H05 UNK 1 -1.716 1.934 -1.167 +ATOM 7 C06 UNK 1 -0.710 0.657 -2.466 +ATOM 8 H07 UNK 1 1.358 1.000 1.034 +ATOM 9 H08 UNK 1 1.365 1.900 -0.500 +ATOM 10 H09 UNK 1 1.381 0.103 -0.496 +ATOM 11 H0A UNK 1 0.032 -0.134 -2.344 +ATOM 12 H0B UNK 1 -0.265 1.555 -2.898 +ATOM 13 H0C UNK 1 -1.526 0.295 -3.097 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 2 4 +CONECT 4 5 +CONECT 4 6 +CONECT 4 7 +CONECT 1 8 +CONECT 1 9 +CONECT 1 10 +CONECT 7 11 +CONECT 7 12 +CONECT 7 13 +END \ No newline at end of file diff --git a/electrolytes/ff/C3H8O.lt b/electrolytes/ff/C3H8O.lt new file mode 100644 index 0000000..b4f383c --- /dev/null +++ b/electrolytes/ff/C3H8O.lt @@ -0,0 +1,180 @@ +C3H8O inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_ccb61 @atom:type1_c_unk_ccb61 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_ccb61 @atom:type2_c_unk_ccb61 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_ccb61 @atom:type3_c_unk_ccb61 0.066 3.5000000 + pair_coeff @atom:type4_o_unk_ccb61 @atom:type4_o_unk_ccb61 0.170 3.1200000 + pair_coeff @atom:type5_h_unk_ccb61 @atom:type5_h_unk_ccb61 0.030 2.5000000 + pair_coeff @atom:type6_h_unk_ccb61 @atom:type6_h_unk_ccb61 0.030 2.5000000 + pair_coeff @atom:type7_h_unk_ccb61 @atom:type7_h_unk_ccb61 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_ccb61 @atom:type8_h_unk_ccb61 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_ccb61 @atom:type9_h_unk_ccb61 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_ccb61 @atom:type10_h_unk_ccb61 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_ccb61 @atom:type11_h_unk_ccb61 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_ccb61 @atom:type12_h_unk_ccb61 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_ccb61 268.0000 1.5290 + bond_coeff @bond:type2_unk_ccb61 268.0000 1.5290 + bond_coeff @bond:type3_unk_ccb61 320.0000 1.4100 + bond_coeff @bond:type4_unk_ccb61 340.0000 1.0900 + bond_coeff @bond:type5_unk_ccb61 340.0000 1.0900 + bond_coeff @bond:type6_unk_ccb61 340.0000 1.0900 + bond_coeff @bond:type7_unk_ccb61 340.0000 1.0900 + bond_coeff @bond:type8_unk_ccb61 340.0000 1.0900 + bond_coeff @bond:type9_unk_ccb61 340.0000 1.0900 + bond_coeff @bond:type10_unk_ccb61 340.0000 1.0900 + bond_coeff @bond:type11_unk_ccb61 553.0000 0.9450 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_ccb61 58.350 112.700 + angle_coeff @angle:type2_unk_ccb61 50.000 109.500 + angle_coeff @angle:type3_unk_ccb61 37.500 110.700 + angle_coeff @angle:type4_unk_ccb61 37.500 110.700 + angle_coeff @angle:type5_unk_ccb61 37.500 110.700 + angle_coeff @angle:type6_unk_ccb61 37.500 110.700 + angle_coeff @angle:type7_unk_ccb61 37.500 110.700 + angle_coeff @angle:type8_unk_ccb61 37.500 110.700 + angle_coeff @angle:type9_unk_ccb61 37.500 110.700 + angle_coeff @angle:type10_unk_ccb61 55.000 108.500 + angle_coeff @angle:type11_unk_ccb61 35.000 109.500 + angle_coeff @angle:type12_unk_ccb61 33.000 107.800 + angle_coeff @angle:type13_unk_ccb61 33.000 107.800 + angle_coeff @angle:type14_unk_ccb61 50.000 109.500 + angle_coeff @angle:type15_unk_ccb61 33.000 107.800 + angle_coeff @angle:type16_unk_ccb61 33.000 107.800 + angle_coeff @angle:type17_unk_ccb61 37.500 110.700 + angle_coeff @angle:type18_unk_ccb61 33.000 107.800 + angle_coeff @angle:type19_unk_ccb61 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_ccb61 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type2_unk_ccb61 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type3_unk_ccb61 opls -0.356 -0.174 0.492 0.000 + dihedral_coeff @dihedral:type4_unk_ccb61 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type5_unk_ccb61 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type6_unk_ccb61 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type7_unk_ccb61 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type8_unk_ccb61 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type9_unk_ccb61 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_ccb61 opls 0.000 0.000 0.352 0.000 + dihedral_coeff @dihedral:type11_unk_ccb61 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type12_unk_ccb61 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type13_unk_ccb61 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type14_unk_ccb61 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type15_unk_ccb61 opls -0.356 -0.174 0.492 0.000 + dihedral_coeff @dihedral:type16_unk_ccb61 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type17_unk_ccb61 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type18_unk_ccb61 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type19_unk_ccb61 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type20_unk_ccb61 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type21_unk_ccb61 opls 0.000 0.000 0.468 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_ccb61 0.000 -1 2 + improper_coeff @improper:type2_unk_ccb61 0.000 -1 2 + improper_coeff @improper:type3_unk_ccb61 0.000 -1 2 + improper_coeff @improper:type4_unk_ccb61 0.000 -1 2 + improper_coeff @improper:type5_unk_ccb61 0.000 -1 2 + improper_coeff @improper:type6_unk_ccb61 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_ccb61 12.011 + @atom:type2_c_unk_ccb61 12.011 + @atom:type3_c_unk_ccb61 12.011 + @atom:type4_o_unk_ccb61 15.999 + @atom:type5_h_unk_ccb61 1.008 + @atom:type6_h_unk_ccb61 1.008 + @atom:type7_h_unk_ccb61 1.008 + @atom:type8_h_unk_ccb61 1.008 + @atom:type9_h_unk_ccb61 1.008 + @atom:type10_h_unk_ccb61 1.008 + @atom:type11_h_unk_ccb61 1.008 + @atom:type12_h_unk_ccb61 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_ccb61 -0.28200000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_ccb61 0.06890000 -0.521 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_ccb61 -0.28190000 -1.087 1.00000 1.41170 + $atom:id4 $mol:m1 @atom:type4_o_unk_ccb61 -0.58720000 -0.989 2.15310 -0.69328 + $atom:id5 $mol:m1 @atom:type5_h_unk_ccb61 0.09120000 1.396 0.11229 0.50217 + $atom:id6 $mol:m1 @atom:type6_h_unk_ccb61 0.09120000 1.394 1.89116 0.50120 + $atom:id7 $mol:m1 @atom:type7_h_unk_ccb61 0.09120000 1.380 1.02006 -1.02696 + $atom:id8 $mol:m1 @atom:type8_h_unk_ccb61 0.12930000 -0.886 0.12030 -0.54018 + $atom:id9 $mol:m1 @atom:type9_h_unk_ccb61 0.09120000 -0.769 1.89159 1.96326 + $atom:id10 $mol:m1 @atom:type10_h_unk_ccb61 0.09120000 -0.768 0.11282 1.96685 + $atom:id11 $mol:m1 @atom:type11_h_unk_ccb61 0.09120000 -2.182 1.02236 1.38245 + $atom:id12 $mol:m1 @atom:type12_h_unk_ccb61 0.40580000 -0.667 2.93833 -0.21829 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_ccb61 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_ccb61 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_ccb61 $atom:id4 $atom:id2 + $bond:id4 @bond:type4_unk_ccb61 $atom:id5 $atom:id1 + $bond:id5 @bond:type5_unk_ccb61 $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_ccb61 $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_ccb61 $atom:id8 $atom:id2 + $bond:id8 @bond:type8_unk_ccb61 $atom:id9 $atom:id3 + $bond:id9 @bond:type9_unk_ccb61 $atom:id10 $atom:id3 + $bond:id10 @bond:type10_unk_ccb61 $atom:id11 $atom:id3 + $bond:id11 @bond:type11_unk_ccb61 $atom:id12 $atom:id4 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_ccb61 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_ccb61 $atom:id1 $atom:id2 $atom:id4 + $angle:id3 @angle:type3_unk_ccb61 $atom:id2 $atom:id1 $atom:id5 + $angle:id4 @angle:type4_unk_ccb61 $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_ccb61 $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_ccb61 $atom:id1 $atom:id2 $atom:id8 + $angle:id7 @angle:type7_unk_ccb61 $atom:id2 $atom:id3 $atom:id9 + $angle:id8 @angle:type8_unk_ccb61 $atom:id2 $atom:id3 $atom:id10 + $angle:id9 @angle:type9_unk_ccb61 $atom:id2 $atom:id3 $atom:id11 + $angle:id10 @angle:type10_unk_ccb61 $atom:id2 $atom:id4 $atom:id12 + $angle:id11 @angle:type11_unk_ccb61 $atom:id4 $atom:id2 $atom:id8 + $angle:id12 @angle:type12_unk_ccb61 $atom:id6 $atom:id1 $atom:id7 + $angle:id13 @angle:type13_unk_ccb61 $atom:id5 $atom:id1 $atom:id6 + $angle:id14 @angle:type14_unk_ccb61 $atom:id3 $atom:id2 $atom:id4 + $angle:id15 @angle:type15_unk_ccb61 $atom:id10 $atom:id3 $atom:id11 + $angle:id16 @angle:type16_unk_ccb61 $atom:id9 $atom:id3 $atom:id11 + $angle:id17 @angle:type17_unk_ccb61 $atom:id3 $atom:id2 $atom:id8 + $angle:id18 @angle:type18_unk_ccb61 $atom:id5 $atom:id1 $atom:id7 + $angle:id19 @angle:type19_unk_ccb61 $atom:id9 $atom:id3 $atom:id10 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_ccb61 $atom:id5 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id2 @dihedral:type2_unk_ccb61 $atom:id9 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id3 @dihedral:type3_unk_ccb61 $atom:id12 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id4 @dihedral:type4_unk_ccb61 $atom:id11 $atom:id3 $atom:id2 $atom:id8 + $dihedral:id5 @dihedral:type5_unk_ccb61 $atom:id10 $atom:id3 $atom:id2 $atom:id8 + $dihedral:id6 @dihedral:type6_unk_ccb61 $atom:id9 $atom:id3 $atom:id2 $atom:id4 + $dihedral:id7 @dihedral:type7_unk_ccb61 $atom:id8 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id8 @dihedral:type8_unk_ccb61 $atom:id11 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id9 @dihedral:type9_unk_ccb61 $atom:id10 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id10 @dihedral:type10_unk_ccb61 $atom:id12 $atom:id4 $atom:id2 $atom:id8 + $dihedral:id11 @dihedral:type11_unk_ccb61 $atom:id9 $atom:id3 $atom:id2 $atom:id8 + $dihedral:id12 @dihedral:type12_unk_ccb61 $atom:id8 $atom:id2 $atom:id1 $atom:id5 + $dihedral:id13 @dihedral:type13_unk_ccb61 $atom:id11 $atom:id3 $atom:id2 $atom:id4 + $dihedral:id14 @dihedral:type14_unk_ccb61 $atom:id8 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id15 @dihedral:type15_unk_ccb61 $atom:id12 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id16 @dihedral:type16_unk_ccb61 $atom:id10 $atom:id3 $atom:id2 $atom:id4 + $dihedral:id17 @dihedral:type17_unk_ccb61 $atom:id5 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id18 @dihedral:type18_unk_ccb61 $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id19 @dihedral:type19_unk_ccb61 $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id20 @dihedral:type20_unk_ccb61 $atom:id6 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id21 @dihedral:type21_unk_ccb61 $atom:id7 $atom:id1 $atom:id2 $atom:id4 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_ccb61 $atom:id2 $atom:id1 $atom:id3 $atom:id4 + $improper:id2 @improper:type2_unk_ccb61 $atom:id1 $atom:id2 $atom:id5 $atom:id6 + $improper:id3 @improper:type3_unk_ccb61 $atom:id1 $atom:id2 $atom:id5 $atom:id7 + $improper:id4 @improper:type4_unk_ccb61 $atom:id2 $atom:id1 $atom:id3 $atom:id8 + $improper:id5 @improper:type5_unk_ccb61 $atom:id3 $atom:id9 $atom:id10 $atom:id2 + $improper:id6 @improper:type6_unk_ccb61 $atom:id3 $atom:id9 $atom:id2 $atom:id11 + } +} # end of "C3H8O inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C3H8O.pdb b/electrolytes/ff/C3H8O.pdb new file mode 100644 index 0000000..e4b740b --- /dev/null +++ b/electrolytes/ff/C3H8O.pdb @@ -0,0 +1,26 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.521 1.000 0.000 +ATOM 3 C02 UNK 1 -1.087 1.000 1.412 +ATOM 4 O03 UNK 1 -0.989 2.153 -0.693 +ATOM 5 H04 UNK 1 1.396 0.112 0.502 +ATOM 6 H05 UNK 1 1.394 1.891 0.501 +ATOM 7 H06 UNK 1 1.380 1.020 -1.027 +ATOM 8 H07 UNK 1 -0.886 0.120 -0.540 +ATOM 9 H08 UNK 1 -0.769 1.892 1.963 +ATOM 10 H09 UNK 1 -0.768 0.113 1.967 +ATOM 11 H0A UNK 1 -2.182 1.022 1.382 +ATOM 12 H0B UNK 1 -0.667 2.938 -0.218 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 2 4 +CONECT 1 5 +CONECT 1 6 +CONECT 1 7 +CONECT 2 8 +CONECT 3 9 +CONECT 3 10 +CONECT 3 11 +CONECT 4 12 +END \ No newline at end of file diff --git a/electrolytes/ff/C3H8O3S.lt b/electrolytes/ff/C3H8O3S.lt new file mode 100644 index 0000000..f30d1b5 --- /dev/null +++ b/electrolytes/ff/C3H8O3S.lt @@ -0,0 +1,217 @@ +C3H8O3S inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_o_unk_37840 @atom:type1_o_unk_37840 0.170 2.9600000 + pair_coeff @atom:type2_s_unk_37840 @atom:type2_s_unk_37840 0.250 3.5500000 + pair_coeff @atom:type3_o_unk_37840 @atom:type3_o_unk_37840 0.170 2.9600000 + pair_coeff @atom:type4_o_unk_37840 @atom:type4_o_unk_37840 0.140 2.9000000 + pair_coeff @atom:type5_c_unk_37840 @atom:type5_c_unk_37840 0.066 3.5000000 + pair_coeff @atom:type6_c_unk_37840 @atom:type6_c_unk_37840 0.066 3.5000000 + pair_coeff @atom:type7_c_unk_37840 @atom:type7_c_unk_37840 0.066 3.5000000 + pair_coeff @atom:type8_h_unk_37840 @atom:type8_h_unk_37840 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_37840 @atom:type9_h_unk_37840 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_37840 @atom:type10_h_unk_37840 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_37840 @atom:type11_h_unk_37840 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_37840 @atom:type12_h_unk_37840 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_37840 @atom:type13_h_unk_37840 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_37840 @atom:type14_h_unk_37840 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_37840 @atom:type15_h_unk_37840 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_37840 700.0000 1.4400 + bond_coeff @bond:type2_unk_37840 700.0000 1.4400 + bond_coeff @bond:type3_unk_37840 293.9700 1.6600 + bond_coeff @bond:type4_unk_37840 320.0000 1.4100 + bond_coeff @bond:type5_unk_37840 268.0000 1.5290 + bond_coeff @bond:type6_unk_37840 340.0000 1.7700 + bond_coeff @bond:type7_unk_37840 340.0000 1.0900 + bond_coeff @bond:type8_unk_37840 340.0000 1.0900 + bond_coeff @bond:type9_unk_37840 340.0000 1.0900 + bond_coeff @bond:type10_unk_37840 340.0000 1.0900 + bond_coeff @bond:type11_unk_37840 340.0000 1.0900 + bond_coeff @bond:type12_unk_37840 340.0000 1.0900 + bond_coeff @bond:type13_unk_37840 340.0000 1.0900 + bond_coeff @bond:type14_unk_37840 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_37840 104.000 119.000 + angle_coeff @angle:type2_unk_37840 78.670 104.360 + angle_coeff @angle:type3_unk_37840 69.510 114.540 + angle_coeff @angle:type4_unk_37840 50.000 109.500 + angle_coeff @angle:type5_unk_37840 74.000 108.900 + angle_coeff @angle:type6_unk_37840 35.000 109.500 + angle_coeff @angle:type7_unk_37840 35.000 109.500 + angle_coeff @angle:type8_unk_37840 37.500 110.700 + angle_coeff @angle:type9_unk_37840 37.500 110.700 + angle_coeff @angle:type10_unk_37840 37.500 110.700 + angle_coeff @angle:type11_unk_37840 35.000 109.500 + angle_coeff @angle:type12_unk_37840 35.000 109.500 + angle_coeff @angle:type13_unk_37840 35.000 109.500 + angle_coeff @angle:type14_unk_37840 33.000 107.800 + angle_coeff @angle:type15_unk_37840 33.000 107.800 + angle_coeff @angle:type16_unk_37840 33.000 107.800 + angle_coeff @angle:type17_unk_37840 78.670 104.360 + angle_coeff @angle:type18_unk_37840 37.500 110.700 + angle_coeff @angle:type19_unk_37840 33.000 107.800 + angle_coeff @angle:type20_unk_37840 37.500 110.700 + angle_coeff @angle:type21_unk_37840 74.000 108.900 + angle_coeff @angle:type22_unk_37840 33.000 107.800 + angle_coeff @angle:type23_unk_37840 78.670 104.360 + angle_coeff @angle:type24_unk_37840 33.000 107.800 + angle_coeff @angle:type25_unk_37840 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_37840 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_37840 opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type3_unk_37840 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type4_unk_37840 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type5_unk_37840 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type6_unk_37840 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type7_unk_37840 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type8_unk_37840 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type9_unk_37840 opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type10_unk_37840 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_37840 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type12_unk_37840 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type13_unk_37840 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type14_unk_37840 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type15_unk_37840 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type16_unk_37840 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type17_unk_37840 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type18_unk_37840 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type19_unk_37840 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type20_unk_37840 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type21_unk_37840 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type22_unk_37840 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type23_unk_37840 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type24_unk_37840 opls 0.000 0.000 0.350 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_37840 0.000 -1 2 + improper_coeff @improper:type2_unk_37840 0.000 -1 2 + improper_coeff @improper:type3_unk_37840 0.000 -1 2 + improper_coeff @improper:type4_unk_37840 0.000 -1 2 + improper_coeff @improper:type5_unk_37840 0.000 -1 2 + improper_coeff @improper:type6_unk_37840 0.000 -1 2 + improper_coeff @improper:type7_unk_37840 0.000 -1 2 + improper_coeff @improper:type8_unk_37840 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_o_unk_37840 15.999 + @atom:type2_s_unk_37840 32.060 + @atom:type3_o_unk_37840 15.999 + @atom:type4_o_unk_37840 15.999 + @atom:type5_c_unk_37840 12.011 + @atom:type6_c_unk_37840 12.011 + @atom:type7_c_unk_37840 12.011 + @atom:type8_h_unk_37840 1.008 + @atom:type9_h_unk_37840 1.008 + @atom:type10_h_unk_37840 1.008 + @atom:type11_h_unk_37840 1.008 + @atom:type12_h_unk_37840 1.008 + @atom:type13_h_unk_37840 1.008 + @atom:type14_h_unk_37840 1.008 + @atom:type15_h_unk_37840 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_o_unk_37840 -0.56910000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_s_unk_37840 1.37540000 -0.447 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_37840 -0.56910000 -1.213 1.00000 1.22755 + $atom:id4 $mol:m1 @atom:type4_o_unk_37840 -0.56020000 -0.966 2.23158 -0.93406 + $atom:id5 $mol:m1 @atom:type5_c_unk_37840 0.08480000 -0.614 3.54221 -0.51527 + $atom:id6 $mol:m1 @atom:type6_c_unk_37840 -0.23670000 -1.183 4.54374 -1.50033 + $atom:id7 $mol:m1 @atom:type7_c_unk_37840 -0.55940000 -1.014 -0.33194 -1.02881 + $atom:id8 $mol:m1 @atom:type8_h_unk_37840 0.10360000 0.476 3.63429 -0.48230 + $atom:id9 $mol:m1 @atom:type9_h_unk_37840 0.10360000 -1.021 3.73225 0.48382 + $atom:id10 $mol:m1 @atom:type10_h_unk_37840 0.10350000 -0.808 4.34856 -2.51042 + $atom:id11 $mol:m1 @atom:type11_h_unk_37840 0.10350000 -0.912 5.56405 -1.21406 + $atom:id12 $mol:m1 @atom:type12_h_unk_37840 0.10350000 -2.274 4.46654 -1.54410 + $atom:id13 $mol:m1 @atom:type13_h_unk_37840 0.17220000 -0.731 -1.27141 -0.54830 + $atom:id14 $mol:m1 @atom:type14_h_unk_37840 0.17220000 -0.535 -0.25331 -2.00565 + $atom:id15 $mol:m1 @atom:type15_h_unk_37840 0.17220000 -2.100 -0.27287 -1.11956 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_37840 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_37840 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_37840 $atom:id4 $atom:id2 + $bond:id4 @bond:type4_unk_37840 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_37840 $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_37840 $atom:id7 $atom:id2 + $bond:id7 @bond:type7_unk_37840 $atom:id8 $atom:id5 + $bond:id8 @bond:type8_unk_37840 $atom:id9 $atom:id5 + $bond:id9 @bond:type9_unk_37840 $atom:id10 $atom:id6 + $bond:id10 @bond:type10_unk_37840 $atom:id11 $atom:id6 + $bond:id11 @bond:type11_unk_37840 $atom:id12 $atom:id6 + $bond:id12 @bond:type12_unk_37840 $atom:id13 $atom:id7 + $bond:id13 @bond:type13_unk_37840 $atom:id14 $atom:id7 + $bond:id14 @bond:type14_unk_37840 $atom:id15 $atom:id7 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_37840 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_37840 $atom:id1 $atom:id2 $atom:id4 + $angle:id3 @angle:type3_unk_37840 $atom:id2 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_37840 $atom:id4 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_37840 $atom:id1 $atom:id2 $atom:id7 + $angle:id6 @angle:type6_unk_37840 $atom:id4 $atom:id5 $atom:id8 + $angle:id7 @angle:type7_unk_37840 $atom:id4 $atom:id5 $atom:id9 + $angle:id8 @angle:type8_unk_37840 $atom:id5 $atom:id6 $atom:id10 + $angle:id9 @angle:type9_unk_37840 $atom:id5 $atom:id6 $atom:id11 + $angle:id10 @angle:type10_unk_37840 $atom:id5 $atom:id6 $atom:id12 + $angle:id11 @angle:type11_unk_37840 $atom:id2 $atom:id7 $atom:id13 + $angle:id12 @angle:type12_unk_37840 $atom:id2 $atom:id7 $atom:id14 + $angle:id13 @angle:type13_unk_37840 $atom:id2 $atom:id7 $atom:id15 + $angle:id14 @angle:type14_unk_37840 $atom:id14 $atom:id7 $atom:id15 + $angle:id15 @angle:type15_unk_37840 $atom:id11 $atom:id6 $atom:id12 + $angle:id16 @angle:type16_unk_37840 $atom:id10 $atom:id6 $atom:id12 + $angle:id17 @angle:type17_unk_37840 $atom:id3 $atom:id2 $atom:id4 + $angle:id18 @angle:type18_unk_37840 $atom:id6 $atom:id5 $atom:id8 + $angle:id19 @angle:type19_unk_37840 $atom:id13 $atom:id7 $atom:id15 + $angle:id20 @angle:type20_unk_37840 $atom:id6 $atom:id5 $atom:id9 + $angle:id21 @angle:type21_unk_37840 $atom:id3 $atom:id2 $atom:id7 + $angle:id22 @angle:type22_unk_37840 $atom:id13 $atom:id7 $atom:id14 + $angle:id23 @angle:type23_unk_37840 $atom:id4 $atom:id2 $atom:id7 + $angle:id24 @angle:type24_unk_37840 $atom:id10 $atom:id6 $atom:id11 + $angle:id25 @angle:type25_unk_37840 $atom:id8 $atom:id5 $atom:id9 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_37840 $atom:id5 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_37840 $atom:id6 $atom:id5 $atom:id4 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_37840 $atom:id10 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id4 @dihedral:type4_unk_37840 $atom:id13 $atom:id7 $atom:id2 $atom:id1 + $dihedral:id5 @dihedral:type5_unk_37840 $atom:id11 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id6 @dihedral:type6_unk_37840 $atom:id5 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id7 @dihedral:type7_unk_37840 $atom:id14 $atom:id7 $atom:id2 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_37840 $atom:id13 $atom:id7 $atom:id2 $atom:id4 + $dihedral:id9 @dihedral:type9_unk_37840 $atom:id7 $atom:id2 $atom:id4 $atom:id5 + $dihedral:id10 @dihedral:type10_unk_37840 $atom:id12 $atom:id6 $atom:id5 $atom:id8 + $dihedral:id11 @dihedral:type11_unk_37840 $atom:id12 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id12 @dihedral:type12_unk_37840 $atom:id8 $atom:id5 $atom:id4 $atom:id2 + $dihedral:id13 @dihedral:type13_unk_37840 $atom:id13 $atom:id7 $atom:id2 $atom:id3 + $dihedral:id14 @dihedral:type14_unk_37840 $atom:id10 $atom:id6 $atom:id5 $atom:id9 + $dihedral:id15 @dihedral:type15_unk_37840 $atom:id11 $atom:id6 $atom:id5 $atom:id8 + $dihedral:id16 @dihedral:type16_unk_37840 $atom:id12 $atom:id6 $atom:id5 $atom:id9 + $dihedral:id17 @dihedral:type17_unk_37840 $atom:id14 $atom:id7 $atom:id2 $atom:id4 + $dihedral:id18 @dihedral:type18_unk_37840 $atom:id15 $atom:id7 $atom:id2 $atom:id3 + $dihedral:id19 @dihedral:type19_unk_37840 $atom:id15 $atom:id7 $atom:id2 $atom:id4 + $dihedral:id20 @dihedral:type20_unk_37840 $atom:id10 $atom:id6 $atom:id5 $atom:id8 + $dihedral:id21 @dihedral:type21_unk_37840 $atom:id14 $atom:id7 $atom:id2 $atom:id1 + $dihedral:id22 @dihedral:type22_unk_37840 $atom:id9 $atom:id5 $atom:id4 $atom:id2 + $dihedral:id23 @dihedral:type23_unk_37840 $atom:id11 $atom:id6 $atom:id5 $atom:id9 + $dihedral:id24 @dihedral:type24_unk_37840 $atom:id15 $atom:id7 $atom:id2 $atom:id1 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_37840 $atom:id2 $atom:id1 $atom:id3 $atom:id4 + $improper:id2 @improper:type2_unk_37840 $atom:id2 $atom:id1 $atom:id3 $atom:id7 + $improper:id3 @improper:type3_unk_37840 $atom:id5 $atom:id4 $atom:id6 $atom:id8 + $improper:id4 @improper:type4_unk_37840 $atom:id5 $atom:id9 $atom:id4 $atom:id6 + $improper:id5 @improper:type5_unk_37840 $atom:id6 $atom:id10 $atom:id11 $atom:id5 + $improper:id6 @improper:type6_unk_37840 $atom:id6 $atom:id10 $atom:id12 $atom:id5 + $improper:id7 @improper:type7_unk_37840 $atom:id7 $atom:id2 $atom:id13 $atom:id14 + $improper:id8 @improper:type8_unk_37840 $atom:id7 $atom:id2 $atom:id13 $atom:id15 + } +} # end of "C3H8O3S inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C3H8O3S.pdb b/electrolytes/ff/C3H8O3S.pdb new file mode 100644 index 0000000..7ed084a --- /dev/null +++ b/electrolytes/ff/C3H8O3S.pdb @@ -0,0 +1,32 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 O00 UNK 1 1.000 1.000 0.000 +ATOM 2 S01 UNK 1 -0.447 1.000 0.000 +ATOM 3 O02 UNK 1 -1.213 1.000 1.228 +ATOM 4 O03 UNK 1 -0.966 2.232 -0.934 +ATOM 5 C04 UNK 1 -0.614 3.542 -0.515 +ATOM 6 C05 UNK 1 -1.183 4.544 -1.500 +ATOM 7 C06 UNK 1 -1.014 -0.332 -1.029 +ATOM 8 H07 UNK 1 0.476 3.634 -0.482 +ATOM 9 H08 UNK 1 -1.021 3.732 0.484 +ATOM 10 H09 UNK 1 -0.808 4.349 -2.510 +ATOM 11 H0A UNK 1 -0.912 5.564 -1.214 +ATOM 12 H0B UNK 1 -2.274 4.467 -1.544 +ATOM 13 H0C UNK 1 -0.731 -1.271 -0.548 +ATOM 14 H0D UNK 1 -0.535 -0.253 -2.006 +ATOM 15 H0E UNK 1 -2.100 -0.273 -1.120 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 2 4 +CONECT 4 5 +CONECT 5 6 +CONECT 2 7 +CONECT 5 8 +CONECT 5 9 +CONECT 6 10 +CONECT 6 11 +CONECT 6 12 +CONECT 7 13 +CONECT 7 14 +CONECT 7 15 +END \ No newline at end of file diff --git a/electrolytes/ff/C3H9O4P.lt b/electrolytes/ff/C3H9O4P.lt new file mode 100644 index 0000000..71b74f6 --- /dev/null +++ b/electrolytes/ff/C3H9O4P.lt @@ -0,0 +1,219 @@ +C3H9O4P inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_70902 @atom:type1_c_unk_70902 0.066 3.5000000 + pair_coeff @atom:type2_o_unk_70902 @atom:type2_o_unk_70902 0.140 2.9000000 + pair_coeff @atom:type3_p_unk_70902 @atom:type3_p_unk_70902 0.200 3.7400000 + pair_coeff @atom:type4_o_unk_70902 @atom:type4_o_unk_70902 0.210 2.9600000 + pair_coeff @atom:type5_o_unk_70902 @atom:type5_o_unk_70902 0.140 2.9000000 + pair_coeff @atom:type6_c_unk_70902 @atom:type6_c_unk_70902 0.066 3.5000000 + pair_coeff @atom:type7_o_unk_70902 @atom:type7_o_unk_70902 0.140 2.9000000 + pair_coeff @atom:type8_c_unk_70902 @atom:type8_c_unk_70902 0.066 3.5000000 + pair_coeff @atom:type9_h_unk_70902 @atom:type9_h_unk_70902 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_70902 @atom:type10_h_unk_70902 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_70902 @atom:type11_h_unk_70902 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_70902 @atom:type12_h_unk_70902 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_70902 @atom:type13_h_unk_70902 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_70902 @atom:type14_h_unk_70902 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_70902 @atom:type15_h_unk_70902 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_70902 @atom:type16_h_unk_70902 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_70902 @atom:type17_h_unk_70902 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_70902 320.0000 1.4100 + bond_coeff @bond:type2_unk_70902 230.0000 1.6100 + bond_coeff @bond:type3_unk_70902 525.0000 1.4800 + bond_coeff @bond:type4_unk_70902 230.0000 1.6100 + bond_coeff @bond:type5_unk_70902 320.0000 1.4100 + bond_coeff @bond:type6_unk_70902 230.0000 1.6100 + bond_coeff @bond:type7_unk_70902 320.0000 1.4100 + bond_coeff @bond:type8_unk_70902 340.0000 1.0900 + bond_coeff @bond:type9_unk_70902 340.0000 1.0900 + bond_coeff @bond:type10_unk_70902 340.0000 1.0900 + bond_coeff @bond:type11_unk_70902 340.0000 1.0900 + bond_coeff @bond:type12_unk_70902 340.0000 1.0900 + bond_coeff @bond:type13_unk_70902 340.0000 1.0900 + bond_coeff @bond:type14_unk_70902 340.0000 1.0900 + bond_coeff @bond:type15_unk_70902 340.0000 1.0900 + bond_coeff @bond:type16_unk_70902 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_70902 100.000 120.500 + angle_coeff @angle:type2_unk_70902 100.000 108.230 + angle_coeff @angle:type3_unk_70902 45.000 102.600 + angle_coeff @angle:type4_unk_70902 100.000 120.500 + angle_coeff @angle:type5_unk_70902 45.000 102.600 + angle_coeff @angle:type6_unk_70902 100.000 120.500 + angle_coeff @angle:type7_unk_70902 35.000 109.500 + angle_coeff @angle:type8_unk_70902 35.000 109.500 + angle_coeff @angle:type9_unk_70902 35.000 109.500 + angle_coeff @angle:type10_unk_70902 35.000 109.500 + angle_coeff @angle:type11_unk_70902 35.000 109.500 + angle_coeff @angle:type12_unk_70902 35.000 109.500 + angle_coeff @angle:type13_unk_70902 35.000 109.500 + angle_coeff @angle:type14_unk_70902 35.000 109.500 + angle_coeff @angle:type15_unk_70902 35.000 109.500 + angle_coeff @angle:type16_unk_70902 33.000 107.800 + angle_coeff @angle:type17_unk_70902 33.000 107.800 + angle_coeff @angle:type18_unk_70902 45.000 102.600 + angle_coeff @angle:type19_unk_70902 33.000 107.800 + angle_coeff @angle:type20_unk_70902 100.000 108.230 + angle_coeff @angle:type21_unk_70902 33.000 107.800 + angle_coeff @angle:type22_unk_70902 100.000 108.230 + angle_coeff @angle:type23_unk_70902 33.000 107.800 + angle_coeff @angle:type24_unk_70902 33.000 107.800 + angle_coeff @angle:type25_unk_70902 33.000 107.800 + angle_coeff @angle:type26_unk_70902 33.000 107.800 + angle_coeff @angle:type27_unk_70902 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_70902 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_70902 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_70902 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_70902 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type5_unk_70902 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type6_unk_70902 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type7_unk_70902 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type8_unk_70902 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_70902 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type10_unk_70902 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type11_unk_70902 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type12_unk_70902 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type13_unk_70902 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_70902 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type15_unk_70902 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type16_unk_70902 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type17_unk_70902 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type18_unk_70902 opls 0.000 0.000 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_70902 0.000 -1 2 + improper_coeff @improper:type2_unk_70902 0.000 -1 2 + improper_coeff @improper:type3_unk_70902 0.000 -1 2 + improper_coeff @improper:type4_unk_70902 0.000 -1 2 + improper_coeff @improper:type5_unk_70902 0.000 -1 2 + improper_coeff @improper:type6_unk_70902 0.000 -1 2 + improper_coeff @improper:type7_unk_70902 0.000 -1 2 + improper_coeff @improper:type8_unk_70902 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_70902 12.011 + @atom:type2_o_unk_70902 15.999 + @atom:type3_p_unk_70902 30.974 + @atom:type4_o_unk_70902 15.999 + @atom:type5_o_unk_70902 15.999 + @atom:type6_c_unk_70902 12.011 + @atom:type7_o_unk_70902 15.999 + @atom:type8_c_unk_70902 12.011 + @atom:type9_h_unk_70902 1.008 + @atom:type10_h_unk_70902 1.008 + @atom:type11_h_unk_70902 1.008 + @atom:type12_h_unk_70902 1.008 + @atom:type13_h_unk_70902 1.008 + @atom:type14_h_unk_70902 1.008 + @atom:type15_h_unk_70902 1.008 + @atom:type16_h_unk_70902 1.008 + @atom:type17_h_unk_70902 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_70902 -0.02620000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_o_unk_70902 -0.72830000 -0.417 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_p_unk_70902 2.58850000 -1.151 1.00000 1.56663 + $atom:id4 $mol:m1 @atom:type4_o_unk_70902 -1.08520000 -0.507 2.35567 1.88595 + $atom:id5 $mol:m1 @atom:type5_o_unk_70902 -0.83060000 -2.626 1.23343 0.87630 + $atom:id6 $mol:m1 @atom:type6_c_unk_70902 0.02130000 -3.049 2.57203 0.67751 + $atom:id7 $mol:m1 @atom:type7_o_unk_70902 -0.67780000 -1.886 0.99852 3.13255 + $atom:id8 $mol:m1 @atom:type8_c_unk_70902 -0.07420000 -2.437 -0.25294 3.49322 + $atom:id9 $mol:m1 @atom:type9_h_unk_70902 0.08970000 1.346 0.68786 -0.98929 + $atom:id10 $mol:m1 @atom:type10_h_unk_70902 0.08970000 1.380 0.29763 0.74633 + $atom:id11 $mol:m1 @atom:type11_h_unk_70902 0.08970000 1.377 2.00569 0.19779 + $atom:id12 $mol:m1 @atom:type12_h_unk_70902 0.09500000 -4.128 2.57193 0.50929 + $atom:id13 $mol:m1 @atom:type13_h_unk_70902 0.09500000 -2.553 2.98686 -0.20390 + $atom:id14 $mol:m1 @atom:type14_h_unk_70902 0.09500000 -2.843 3.18943 1.55595 + $atom:id15 $mol:m1 @atom:type15_h_unk_70902 0.08620000 -2.880 -0.16781 4.48866 + $atom:id16 $mol:m1 @atom:type16_h_unk_70902 0.08620000 -1.649 -1.01031 3.51621 + $atom:id17 $mol:m1 @atom:type17_h_unk_70902 0.08620000 -3.214 -0.54469 2.78200 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_70902 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_70902 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_70902 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_70902 $atom:id5 $atom:id3 + $bond:id5 @bond:type5_unk_70902 $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_70902 $atom:id7 $atom:id3 + $bond:id7 @bond:type7_unk_70902 $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_70902 $atom:id9 $atom:id1 + $bond:id9 @bond:type9_unk_70902 $atom:id10 $atom:id1 + $bond:id10 @bond:type10_unk_70902 $atom:id11 $atom:id1 + $bond:id11 @bond:type11_unk_70902 $atom:id12 $atom:id6 + $bond:id12 @bond:type12_unk_70902 $atom:id13 $atom:id6 + $bond:id13 @bond:type13_unk_70902 $atom:id14 $atom:id6 + $bond:id14 @bond:type14_unk_70902 $atom:id15 $atom:id8 + $bond:id15 @bond:type15_unk_70902 $atom:id16 $atom:id8 + $bond:id16 @bond:type16_unk_70902 $atom:id17 $atom:id8 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_70902 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_70902 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_70902 $atom:id2 $atom:id3 $atom:id5 + $angle:id4 @angle:type4_unk_70902 $atom:id3 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_70902 $atom:id2 $atom:id3 $atom:id7 + $angle:id6 @angle:type6_unk_70902 $atom:id3 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_70902 $atom:id2 $atom:id1 $atom:id9 + $angle:id8 @angle:type8_unk_70902 $atom:id2 $atom:id1 $atom:id10 + $angle:id9 @angle:type9_unk_70902 $atom:id2 $atom:id1 $atom:id11 + $angle:id10 @angle:type10_unk_70902 $atom:id5 $atom:id6 $atom:id12 + $angle:id11 @angle:type11_unk_70902 $atom:id5 $atom:id6 $atom:id13 + $angle:id12 @angle:type12_unk_70902 $atom:id5 $atom:id6 $atom:id14 + $angle:id13 @angle:type13_unk_70902 $atom:id7 $atom:id8 $atom:id15 + $angle:id14 @angle:type14_unk_70902 $atom:id7 $atom:id8 $atom:id16 + $angle:id15 @angle:type15_unk_70902 $atom:id7 $atom:id8 $atom:id17 + $angle:id16 @angle:type16_unk_70902 $atom:id15 $atom:id8 $atom:id16 + $angle:id17 @angle:type17_unk_70902 $atom:id12 $atom:id6 $atom:id13 + $angle:id18 @angle:type18_unk_70902 $atom:id5 $atom:id3 $atom:id7 + $angle:id19 @angle:type19_unk_70902 $atom:id15 $atom:id8 $atom:id17 + $angle:id20 @angle:type20_unk_70902 $atom:id4 $atom:id3 $atom:id7 + $angle:id21 @angle:type21_unk_70902 $atom:id12 $atom:id6 $atom:id14 + $angle:id22 @angle:type22_unk_70902 $atom:id4 $atom:id3 $atom:id5 + $angle:id23 @angle:type23_unk_70902 $atom:id16 $atom:id8 $atom:id17 + $angle:id24 @angle:type24_unk_70902 $atom:id13 $atom:id6 $atom:id14 + $angle:id25 @angle:type25_unk_70902 $atom:id10 $atom:id1 $atom:id11 + $angle:id26 @angle:type26_unk_70902 $atom:id9 $atom:id1 $atom:id10 + $angle:id27 @angle:type27_unk_70902 $atom:id9 $atom:id1 $atom:id11 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_70902 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_70902 $atom:id6 $atom:id5 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_70902 $atom:id8 $atom:id7 $atom:id3 $atom:id2 + $dihedral:id4 @dihedral:type4_unk_70902 $atom:id9 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id5 @dihedral:type5_unk_70902 $atom:id12 $atom:id6 $atom:id5 $atom:id3 + $dihedral:id6 @dihedral:type6_unk_70902 $atom:id15 $atom:id8 $atom:id7 $atom:id3 + $dihedral:id7 @dihedral:type7_unk_70902 $atom:id14 $atom:id6 $atom:id5 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_70902 $atom:id7 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id9 @dihedral:type9_unk_70902 $atom:id8 $atom:id7 $atom:id3 $atom:id5 + $dihedral:id10 @dihedral:type10_unk_70902 $atom:id7 $atom:id3 $atom:id5 $atom:id6 + $dihedral:id11 @dihedral:type11_unk_70902 $atom:id10 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id12 @dihedral:type12_unk_70902 $atom:id13 $atom:id6 $atom:id5 $atom:id3 + $dihedral:id13 @dihedral:type13_unk_70902 $atom:id17 $atom:id8 $atom:id7 $atom:id3 + $dihedral:id14 @dihedral:type14_unk_70902 $atom:id5 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id15 @dihedral:type15_unk_70902 $atom:id11 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id16 @dihedral:type16_unk_70902 $atom:id6 $atom:id5 $atom:id3 $atom:id4 + $dihedral:id17 @dihedral:type17_unk_70902 $atom:id16 $atom:id8 $atom:id7 $atom:id3 + $dihedral:id18 @dihedral:type18_unk_70902 $atom:id8 $atom:id7 $atom:id3 $atom:id4 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_70902 $atom:id3 $atom:id2 $atom:id4 $atom:id5 + $improper:id2 @improper:type2_unk_70902 $atom:id3 $atom:id2 $atom:id4 $atom:id7 + $improper:id3 @improper:type3_unk_70902 $atom:id1 $atom:id10 $atom:id9 $atom:id2 + $improper:id4 @improper:type4_unk_70902 $atom:id1 $atom:id2 $atom:id11 $atom:id9 + $improper:id5 @improper:type5_unk_70902 $atom:id6 $atom:id5 $atom:id12 $atom:id13 + $improper:id6 @improper:type6_unk_70902 $atom:id6 $atom:id12 $atom:id5 $atom:id14 + $improper:id7 @improper:type7_unk_70902 $atom:id8 $atom:id15 $atom:id7 $atom:id16 + $improper:id8 @improper:type8_unk_70902 $atom:id8 $atom:id17 $atom:id15 $atom:id7 + } +} # end of "C3H9O4P inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C3H9O4P.pdb b/electrolytes/ff/C3H9O4P.pdb new file mode 100644 index 0000000..e7082b6 --- /dev/null +++ b/electrolytes/ff/C3H9O4P.pdb @@ -0,0 +1,36 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 O01 UNK 1 -0.417 1.000 0.000 +ATOM 3 P02 UNK 1 -1.151 1.000 1.567 +ATOM 4 O03 UNK 1 -0.507 2.356 1.886 +ATOM 5 O04 UNK 1 -2.626 1.233 0.876 +ATOM 6 C05 UNK 1 -3.049 2.572 0.678 +ATOM 7 O06 UNK 1 -1.886 0.999 3.133 +ATOM 8 C07 UNK 1 -2.437 -0.253 3.493 +ATOM 9 H08 UNK 1 1.346 0.688 -0.989 +ATOM 10 H09 UNK 1 1.380 0.298 0.746 +ATOM 11 H0A UNK 1 1.377 2.006 0.198 +ATOM 12 H0B UNK 1 -4.128 2.572 0.509 +ATOM 13 H0C UNK 1 -2.553 2.987 -0.204 +ATOM 14 H0D UNK 1 -2.843 3.189 1.556 +ATOM 15 H0E UNK 1 -2.880 -0.168 4.489 +ATOM 16 H0F UNK 1 -1.649 -1.010 3.516 +ATOM 17 H0G UNK 1 -3.214 -0.545 2.782 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 3 5 +CONECT 5 6 +CONECT 3 7 +CONECT 7 8 +CONECT 1 9 +CONECT 1 10 +CONECT 1 11 +CONECT 6 12 +CONECT 6 13 +CONECT 6 14 +CONECT 8 15 +CONECT 8 16 +CONECT 8 17 +END \ No newline at end of file diff --git a/electrolytes/ff/C4BO8-.lt b/electrolytes/ff/C4BO8-.lt new file mode 100644 index 0000000..72c7125 --- /dev/null +++ b/electrolytes/ff/C4BO8-.lt @@ -0,0 +1,145 @@ +C4BO8- inherits OPLSCM1A { + write("Data Atoms") { + $atom:o8_c4bo8 $mol @atom:O8_c4bo8 -0.559 3.14 -1.001 1.097 + $atom:c4_c4bo8 $mol @atom:C4_c4bo8 0.618 2.164 -0.521 0.571 + $atom:o4_c4bo8 $mol @atom:O4_c4bo8 -0.511 0.894 -0.788 0.87 + $atom:b1_c4bo8 $mol @atom:B1_c4bo8 0.808 -0.0 0.002 0.0 + $atom:o3_c4bo8 $mol @atom:O3_c4bo8 -0.511 0.895 0.794 -0.867 + $atom:c3_c4bo8 $mol @atom:C3_c4bo8 0.618 2.164 0.52 -0.572 + $atom:o7_c4bo8 $mol @atom:O7_c4bo8 -0.559 3.141 0.997 -1.1 + $atom:o1_c4bo8 $mol @atom:O1_c4bo8 -0.511 -0.895 0.865 0.798 + $atom:c1_c4bo8 $mol @atom:C1_c4bo8 0.618 -2.165 0.564 0.529 + $atom:o5_c4bo8 $mol @atom:O5_c4bo8 -0.559 -3.142 1.082 1.015 + $atom:c2_c4bo8 $mol @atom:C2_c4bo8 0.618 -2.163 -0.566 -0.527 + $atom:o2_c4bo8 $mol @atom:O2_c4bo8 -0.511 -0.893 -0.863 -0.796 + $atom:o6_c4bo8 $mol @atom:O6_c4bo8 -0.559 -3.139 -1.083 -1.018 + } + write_once("Data Masses") { + @atom:O8_c4bo8 15.9994 + @atom:C4_c4bo8 12.011 + @atom:O4_c4bo8 15.9994 + @atom:B1_c4bo8 10.811 + @atom:O3_c4bo8 15.9994 + @atom:C3_c4bo8 12.011 + @atom:O7_c4bo8 15.9994 + @atom:O1_c4bo8 15.9994 + @atom:C1_c4bo8 12.011 + @atom:O5_c4bo8 15.9994 + @atom:C2_c4bo8 12.011 + @atom:O2_c4bo8 15.9994 + @atom:O6_c4bo8 15.9994 + } + write("Data Bonds") { + $bond:o8c4 @bond:O8C4 $atom:o8_c4bo8 $atom:c4_c4bo8 + $bond:c4o4 @bond:C4O4 $atom:c4_c4bo8 $atom:o4_c4bo8 + $bond:c4c3 @bond:C4C3 $atom:c4_c4bo8 $atom:c3_c4bo8 + $bond:o4b1 @bond:O4B1 $atom:o4_c4bo8 $atom:b1_c4bo8 + $bond:b1o3 @bond:B1O3 $atom:b1_c4bo8 $atom:o3_c4bo8 + $bond:b1o1 @bond:B1O1 $atom:b1_c4bo8 $atom:o1_c4bo8 + $bond:b1o2 @bond:B1O2 $atom:b1_c4bo8 $atom:o2_c4bo8 + $bond:o3c3 @bond:O3C3 $atom:o3_c4bo8 $atom:c3_c4bo8 + $bond:c3o7 @bond:C3O7 $atom:c3_c4bo8 $atom:o7_c4bo8 + $bond:o1c1 @bond:O1C1 $atom:o1_c4bo8 $atom:c1_c4bo8 + $bond:c1o5 @bond:C1O5 $atom:c1_c4bo8 $atom:o5_c4bo8 + $bond:c1c2 @bond:C1C2 $atom:c1_c4bo8 $atom:c2_c4bo8 + $bond:c2o2 @bond:C2O2 $atom:c2_c4bo8 $atom:o2_c4bo8 + $bond:c2o6 @bond:C2O6 $atom:c2_c4bo8 $atom:o6_c4bo8 + } + write("Data Angles") { + $angle:o8c4o4 @angle:O8C4O4 $atom:o8_c4bo8 $atom:c4_c4bo8 $atom:o4_c4bo8 + $angle:o8c4c3 @angle:O8C4C3 $atom:o8_c4bo8 $atom:c4_c4bo8 $atom:c3_c4bo8 + $angle:o4c4c3 @angle:O4C4C3 $atom:o4_c4bo8 $atom:c4_c4bo8 $atom:c3_c4bo8 + $angle:c4o4b1 @angle:C4O4B1 $atom:c4_c4bo8 $atom:o4_c4bo8 $atom:b1_c4bo8 + $angle:o4b1o3 @angle:O4B1O3 $atom:o4_c4bo8 $atom:b1_c4bo8 $atom:o3_c4bo8 + $angle:o4b1o1 @angle:O4B1O1 $atom:o4_c4bo8 $atom:b1_c4bo8 $atom:o1_c4bo8 + $angle:o4b1o2 @angle:O4B1O2 $atom:o4_c4bo8 $atom:b1_c4bo8 $atom:o2_c4bo8 + $angle:o3b1o1 @angle:O3B1O1 $atom:o3_c4bo8 $atom:b1_c4bo8 $atom:o1_c4bo8 + $angle:o3b1o2 @angle:O3B1O2 $atom:o3_c4bo8 $atom:b1_c4bo8 $atom:o2_c4bo8 + $angle:o1b1o2 @angle:O1B1O2 $atom:o1_c4bo8 $atom:b1_c4bo8 $atom:o2_c4bo8 + $angle:b1o3c3 @angle:B1O3C3 $atom:b1_c4bo8 $atom:o3_c4bo8 $atom:c3_c4bo8 + $angle:c4c3o3 @angle:C4C3O3 $atom:c4_c4bo8 $atom:c3_c4bo8 $atom:o3_c4bo8 + $angle:c4c3o7 @angle:C4C3O7 $atom:c4_c4bo8 $atom:c3_c4bo8 $atom:o7_c4bo8 + $angle:o3c3o7 @angle:O3C3O7 $atom:o3_c4bo8 $atom:c3_c4bo8 $atom:o7_c4bo8 + $angle:b1o1c1 @angle:B1O1C1 $atom:b1_c4bo8 $atom:o1_c4bo8 $atom:c1_c4bo8 + $angle:o1c1o5 @angle:O1C1O5 $atom:o1_c4bo8 $atom:c1_c4bo8 $atom:o5_c4bo8 + $angle:o1c1c2 @angle:O1C1C2 $atom:o1_c4bo8 $atom:c1_c4bo8 $atom:c2_c4bo8 + $angle:o5c1c2 @angle:O5C1C2 $atom:o5_c4bo8 $atom:c1_c4bo8 $atom:c2_c4bo8 + $angle:c1c2o2 @angle:C1C2O2 $atom:c1_c4bo8 $atom:c2_c4bo8 $atom:o2_c4bo8 + $angle:c1c2o6 @angle:C1C2O6 $atom:c1_c4bo8 $atom:c2_c4bo8 $atom:o6_c4bo8 + $angle:o2c2o6 @angle:O2C2O6 $atom:o2_c4bo8 $atom:c2_c4bo8 $atom:o6_c4bo8 + $angle:b1o2c2 @angle:B1O2C2 $atom:b1_c4bo8 $atom:o2_c4bo8 $atom:c2_c4bo8 + } + write("Data Dihedrals") { + $dihedral:c4o4b1o3 @dihedral:C4O4B1O3 $atom:c4_c4bo8 $atom:o4_c4bo8 $atom:b1_c4bo8 $atom:o3_c4bo8 + $dihedral:o4c4c3o3 @dihedral:O4C4C3O3 $atom:o4_c4bo8 $atom:c4_c4bo8 $atom:c3_c4bo8 $atom:o3_c4bo8 + $dihedral:o4b1o3c3 @dihedral:O4B1O3C3 $atom:o4_c4bo8 $atom:b1_c4bo8 $atom:o3_c4bo8 $atom:c3_c4bo8 + $dihedral:b1o3c3c4 @dihedral:B1O3C3C4 $atom:b1_c4bo8 $atom:o3_c4bo8 $atom:c3_c4bo8 $atom:c4_c4bo8 + $dihedral:b1o1c1c2 @dihedral:B1O1C1C2 $atom:b1_c4bo8 $atom:o1_c4bo8 $atom:c1_c4bo8 $atom:c2_c4bo8 + $dihedral:c3c4o4b1 @dihedral:C3C4O4B1 $atom:c3_c4bo8 $atom:c4_c4bo8 $atom:o4_c4bo8 $atom:b1_c4bo8 + $dihedral:o1b1o2c2 @dihedral:O1B1O2C2 $atom:o1_c4bo8 $atom:b1_c4bo8 $atom:o2_c4bo8 $atom:c2_c4bo8 + $dihedral:o1c1c2o2 @dihedral:O1C1C2O2 $atom:o1_c4bo8 $atom:c1_c4bo8 $atom:c2_c4bo8 $atom:o2_c4bo8 + $dihedral:c1c2o2b1 @dihedral:C1C2O2B1 $atom:c1_c4bo8 $atom:c2_c4bo8 $atom:o2_c4bo8 $atom:b1_c4bo8 + $dihedral:o2b1o1c1 @dihedral:O2B1O1C1 $atom:o2_c4bo8 $atom:b1_c4bo8 $atom:o1_c4bo8 $atom:c1_c4bo8 + } + write_once("In Settings") { + bond_coeff @bond:O8C4 570.41109 1.219 + bond_coeff @bond:C4O4 656.477055 1.250 + bond_coeff @bond:C4C3 468.785851 1.409 + bond_coeff @bond:O4B1 699.665392 1.475 + bond_coeff @bond:B1O3 699.665392 1.475 + bond_coeff @bond:B1O1 699.665392 1.475 + bond_coeff @bond:B1O2 699.665392 1.475 + bond_coeff @bond:O3C3 656.477055 1.250 + bond_coeff @bond:C3O7 570.41109 1.219 + bond_coeff @bond:O1C1 656.477055 1.250 + bond_coeff @bond:C1O5 570.41109 1.219 + bond_coeff @bond:C1C2 468.785851 1.409 + bond_coeff @bond:C2O2 656.477055 1.250 + bond_coeff @bond:C2O6 570.41109 1.219 + angle_coeff @angle:O8C4O4 80.0669 126.6 + angle_coeff @angle:O8C4C3 84.966539 126.2 + angle_coeff @angle:O4C4C3 69.837476 126.0 + angle_coeff @angle:C4O4B1 99.952199 115.5 + angle_coeff @angle:O4B1O3 99.952199 109.5 + angle_coeff @angle:O4B1O1 99.952199 109.5 + angle_coeff @angle:O4B1O2 99.952199 109.5 + angle_coeff @angle:O3B1O1 99.952199 109.5 + angle_coeff @angle:O3B1O2 99.952199 109.5 + angle_coeff @angle:O1B1O2 99.952199 109.5 + angle_coeff @angle:B1O3C3 99.952199 115.5 + angle_coeff @angle:C4C3O3 69.837476 126.0 + angle_coeff @angle:C4C3O7 84.966539 126.2 + angle_coeff @angle:O3C3O7 80.0669 126.6 + angle_coeff @angle:B1O1C1 99.952199 115.5 + angle_coeff @angle:O1C1O5 80.0669 126.6 + angle_coeff @angle:O1C1C2 69.837476 126.0 + angle_coeff @angle:O5C1C2 84.966539 126.2 + angle_coeff @angle:C1C2O2 69.837476 126.0 + angle_coeff @angle:C1C2O6 84.966539 126.2 + angle_coeff @angle:O2C2O6 80.0669 126.6 + angle_coeff @angle:B1O2C2 99.952199 115.5 + dihedral_coeff @dihedral:C4O4B1O3 opls 0.0 2.15105 0.0 0.0 + dihedral_coeff @dihedral:O4C4C3O3 opls 0.0 19.8375 0.0 0.0 + dihedral_coeff @dihedral:O4B1O3C3 opls 0.0 2.15105 0.0 0.0 + dihedral_coeff @dihedral:B1O3C3C4 opls 0.0 19.8375 0.0 0.0 + dihedral_coeff @dihedral:B1O1C1C2 opls 0.0 19.8375 0.0 0.0 + dihedral_coeff @dihedral:C3C4O4B1 opls 0.0 19.8375 0.0 0.0 + dihedral_coeff @dihedral:O1B1O2C2 opls 0.0 19.8375 0.0 0.0 + dihedral_coeff @dihedral:O1C1C2O2 opls 0.0 19.8375 0.0 0.0 + dihedral_coeff @dihedral:C1C2O2B1 opls 0.0 19.8375 0.0 0.0 + dihedral_coeff @dihedral:O2B1O1C1 opls 0.0 2.15105 0.0 0.0 + pair_coeff @atom:O8_c4bo8 @atom:O8_c4bo8 0.210157744 2.9603 + pair_coeff @atom:C4_c4bo8 @atom:C4_c4bo8 0.0860659656 3.4001 + pair_coeff @atom:O4_c4bo8 @atom:O4_c4bo8 0.210157744 2.9603 + pair_coeff @atom:B1_c4bo8 @atom:B1_c4bo8 0.0949808795 3.5810 + pair_coeff @atom:O3_c4bo8 @atom:O3_c4bo8 0.210157744 2.9603 + pair_coeff @atom:C3_c4bo8 @atom:C3_c4bo8 0.0860659656 3.4001 + pair_coeff @atom:O7_c4bo8 @atom:O7_c4bo8 0.210157744 2.9603 + pair_coeff @atom:O1_c4bo8 @atom:O1_c4bo8 0.210157744 2.9603 + pair_coeff @atom:C1_c4bo8 @atom:C1_c4bo8 0.0860659656 3.4001 + pair_coeff @atom:O5_c4bo8 @atom:O5_c4bo8 0.210157744 2.9603 + pair_coeff @atom:C2_c4bo8 @atom:C2_c4bo8 0.0860659656 3.4001 + pair_coeff @atom:O2_c4bo8 @atom:O2_c4bo8 0.210157744 2.9603 + pair_coeff @atom:O6_c4bo8 @atom:O6_c4bo8 0.210157744 2.9603 + } +} diff --git a/electrolytes/ff/C4BO8-.pdb b/electrolytes/ff/C4BO8-.pdb new file mode 100644 index 0000000..72fa827 --- /dev/null +++ b/electrolytes/ff/C4BO8-.pdb @@ -0,0 +1,31 @@ +HEADER UNCLASSIFIED 03-Dec-23 +TITLE ALL ATOM STRUCTURE FOR MOLECULE BOB +AUTHOR AUTOMATED TOPOLOGY BUILDER (ATB) REVISION 2023-06-14 20:38:16 +AUTHOR 2 https://atb.uq.edu.au +ATOM 1 O8 UNK 1 3.140 -1.001 1.097 1.00 0.00 O +ATOM 2 C4 UNK 1 2.164 -0.521 0.571 1.00 0.00 C +ATOM 3 O4 UNK 1 0.894 -0.788 0.870 1.00 0.00 O +ATOM 4 B1 UNK 1 -0.000 0.002 0.000 1.00 0.00 B +ATOM 5 O3 UNK 1 0.895 0.794 -0.867 1.00 0.00 O +ATOM 6 C3 UNK 1 2.164 0.520 -0.572 1.00 0.00 C +ATOM 7 O7 UNK 1 3.141 0.997 -1.100 1.00 0.00 O +ATOM 8 O1 UNK 1 -0.895 0.865 0.798 1.00 0.00 O +ATOM 9 C1 UNK 1 -2.165 0.564 0.529 1.00 0.00 C +ATOM 10 O5 UNK 1 -3.142 1.082 1.015 1.00 0.00 O +ATOM 11 C2 UNK 1 -2.163 -0.566 -0.527 1.00 0.00 C +ATOM 12 O2 UNK 1 -0.893 -0.863 -0.796 1.00 0.00 O +ATOM 13 O6 UNK 1 -3.139 -1.083 -1.018 1.00 0.00 O +CONECT 1 2 +CONECT 2 1 3 6 +CONECT 3 2 4 +CONECT 4 3 5 8 12 +CONECT 5 4 6 +CONECT 6 2 5 7 +CONECT 7 6 +CONECT 8 4 9 +CONECT 9 8 10 11 +CONECT 10 9 +CONECT 11 9 12 13 +CONECT 12 4 11 +CONECT 13 11 +END diff --git a/electrolytes/ff/C4H10O.pdb b/electrolytes/ff/C4H10O.pdb new file mode 100644 index 0000000..d4bd218 --- /dev/null +++ b/electrolytes/ff/C4H10O.pdb @@ -0,0 +1,33 @@ +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-09-18 +HETATM 1 C1 UNL 1 2.229 -0.586 -0.397 1.00 0.00 C +HETATM 2 C2 UNL 1 0.953 -0.317 0.387 1.00 0.00 C +HETATM 3 O1 UNL 1 0.221 0.706 -0.256 1.00 0.00 O +HETATM 4 C3 UNL 1 -1.031 0.893 0.376 1.00 0.00 C +HETATM 5 C4 UNL 1 -2.119 0.129 -0.371 1.00 0.00 C +HETATM 6 H1 UNL 1 2.815 -1.386 0.103 1.00 0.00 H +HETATM 7 H2 UNL 1 1.979 -0.914 -1.428 1.00 0.00 H +HETATM 8 H3 UNL 1 2.846 0.336 -0.446 1.00 0.00 H +HETATM 9 H4 UNL 1 0.367 -1.263 0.434 1.00 0.00 H +HETATM 10 H5 UNL 1 1.235 -0.002 1.417 1.00 0.00 H +HETATM 11 H6 UNL 1 -1.039 0.608 1.456 1.00 0.00 H +HETATM 12 H7 UNL 1 -1.278 1.974 0.335 1.00 0.00 H +HETATM 13 H8 UNL 1 -2.140 0.443 -1.436 1.00 0.00 H +HETATM 14 H9 UNL 1 -3.108 0.343 0.087 1.00 0.00 H +HETATM 15 H10 UNL 1 -1.930 -0.964 -0.317 1.00 0.00 H +TER 16 UNL 1 +CONECT 1 2 6 7 8 +CONECT 2 1 3 9 10 +CONECT 3 2 4 +CONECT 4 3 5 11 12 +CONECT 5 4 13 14 15 +CONECT 6 1 +CONECT 7 1 +CONECT 8 1 +CONECT 9 2 +CONECT 10 2 +CONECT 11 4 +CONECT 12 4 +CONECT 13 5 +CONECT 14 5 +CONECT 15 5 +END diff --git a/electrolytes/ff/C4H10O2.lt b/electrolytes/ff/C4H10O2.lt new file mode 100644 index 0000000..a110003 --- /dev/null +++ b/electrolytes/ff/C4H10O2.lt @@ -0,0 +1,218 @@ +C4H10O2 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_03be9 @atom:type1_c_unk_03be9 0.066 3.5000000 + pair_coeff @atom:type2_o_unk_03be9 @atom:type2_o_unk_03be9 0.140 2.9000000 + pair_coeff @atom:type3_c_unk_03be9 @atom:type3_c_unk_03be9 0.066 3.5000000 + pair_coeff @atom:type4_c_unk_03be9 @atom:type4_c_unk_03be9 0.066 3.5000000 + pair_coeff @atom:type5_o_unk_03be9 @atom:type5_o_unk_03be9 0.140 2.9000000 + pair_coeff @atom:type6_c_unk_03be9 @atom:type6_c_unk_03be9 0.066 3.5000000 + pair_coeff @atom:type7_h_unk_03be9 @atom:type7_h_unk_03be9 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_03be9 @atom:type8_h_unk_03be9 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_03be9 @atom:type9_h_unk_03be9 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_03be9 @atom:type10_h_unk_03be9 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_03be9 @atom:type11_h_unk_03be9 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_03be9 @atom:type12_h_unk_03be9 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_03be9 @atom:type13_h_unk_03be9 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_03be9 @atom:type14_h_unk_03be9 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_03be9 @atom:type15_h_unk_03be9 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_03be9 @atom:type16_h_unk_03be9 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_03be9 320.0000 1.4100 + bond_coeff @bond:type2_unk_03be9 320.0000 1.4100 + bond_coeff @bond:type3_unk_03be9 268.0000 1.5290 + bond_coeff @bond:type4_unk_03be9 320.0000 1.4100 + bond_coeff @bond:type5_unk_03be9 320.0000 1.4100 + bond_coeff @bond:type6_unk_03be9 340.0000 1.0900 + bond_coeff @bond:type7_unk_03be9 340.0000 1.0900 + bond_coeff @bond:type8_unk_03be9 340.0000 1.0900 + bond_coeff @bond:type9_unk_03be9 340.0000 1.0900 + bond_coeff @bond:type10_unk_03be9 340.0000 1.0900 + bond_coeff @bond:type11_unk_03be9 340.0000 1.0900 + bond_coeff @bond:type12_unk_03be9 340.0000 1.0900 + bond_coeff @bond:type13_unk_03be9 340.0000 1.0900 + bond_coeff @bond:type14_unk_03be9 340.0000 1.0900 + bond_coeff @bond:type15_unk_03be9 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_03be9 60.000 109.500 + angle_coeff @angle:type2_unk_03be9 50.000 109.500 + angle_coeff @angle:type3_unk_03be9 50.000 109.500 + angle_coeff @angle:type4_unk_03be9 60.000 109.500 + angle_coeff @angle:type5_unk_03be9 35.000 109.500 + angle_coeff @angle:type6_unk_03be9 35.000 109.500 + angle_coeff @angle:type7_unk_03be9 35.000 109.500 + angle_coeff @angle:type8_unk_03be9 35.000 109.500 + angle_coeff @angle:type9_unk_03be9 35.000 109.500 + angle_coeff @angle:type10_unk_03be9 37.500 110.700 + angle_coeff @angle:type11_unk_03be9 37.500 110.700 + angle_coeff @angle:type12_unk_03be9 35.000 109.500 + angle_coeff @angle:type13_unk_03be9 35.000 109.500 + angle_coeff @angle:type14_unk_03be9 35.000 109.500 + angle_coeff @angle:type15_unk_03be9 37.500 110.700 + angle_coeff @angle:type16_unk_03be9 35.000 109.500 + angle_coeff @angle:type17_unk_03be9 33.000 107.800 + angle_coeff @angle:type18_unk_03be9 35.000 109.500 + angle_coeff @angle:type19_unk_03be9 37.500 110.700 + angle_coeff @angle:type20_unk_03be9 33.000 107.800 + angle_coeff @angle:type21_unk_03be9 33.000 107.800 + angle_coeff @angle:type22_unk_03be9 33.000 107.800 + angle_coeff @angle:type23_unk_03be9 33.000 107.800 + angle_coeff @angle:type24_unk_03be9 33.000 107.800 + angle_coeff @angle:type25_unk_03be9 33.000 107.800 + angle_coeff @angle:type26_unk_03be9 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_03be9 opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type2_unk_03be9 opls -0.550 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_03be9 opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type4_unk_03be9 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type5_unk_03be9 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type6_unk_03be9 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type7_unk_03be9 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type8_unk_03be9 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type9_unk_03be9 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type10_unk_03be9 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type11_unk_03be9 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type12_unk_03be9 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type13_unk_03be9 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_03be9 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type15_unk_03be9 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type16_unk_03be9 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type17_unk_03be9 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type18_unk_03be9 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type19_unk_03be9 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type20_unk_03be9 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type21_unk_03be9 opls 0.000 0.000 0.468 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_03be9 0.000 -1 2 + improper_coeff @improper:type2_unk_03be9 0.000 -1 2 + improper_coeff @improper:type3_unk_03be9 0.000 -1 2 + improper_coeff @improper:type4_unk_03be9 0.000 -1 2 + improper_coeff @improper:type5_unk_03be9 0.000 -1 2 + improper_coeff @improper:type6_unk_03be9 0.000 -1 2 + improper_coeff @improper:type7_unk_03be9 0.000 -1 2 + improper_coeff @improper:type8_unk_03be9 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_03be9 12.011 + @atom:type2_o_unk_03be9 15.999 + @atom:type3_c_unk_03be9 12.011 + @atom:type4_c_unk_03be9 12.011 + @atom:type5_o_unk_03be9 15.999 + @atom:type6_c_unk_03be9 12.011 + @atom:type7_h_unk_03be9 1.008 + @atom:type8_h_unk_03be9 1.008 + @atom:type9_h_unk_03be9 1.008 + @atom:type10_h_unk_03be9 1.008 + @atom:type11_h_unk_03be9 1.008 + @atom:type12_h_unk_03be9 1.008 + @atom:type13_h_unk_03be9 1.008 + @atom:type14_h_unk_03be9 1.008 + @atom:type15_h_unk_03be9 1.008 + @atom:type16_h_unk_03be9 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_03be9 -0.04870000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_o_unk_03be9 -0.38100000 -0.422 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_03be9 0.00170000 -0.942 1.00000 1.32944 + $atom:id4 $mol:m1 @atom:type4_c_unk_03be9 0.00180000 -2.465 0.99818 1.27580 + $atom:id5 $mol:m1 @atom:type5_o_unk_03be9 -0.38090000 -2.985 0.99648 2.60521 + $atom:id6 $mol:m1 @atom:type6_c_unk_03be9 -0.04870000 -4.407 0.99307 2.60521 + $atom:id7 $mol:m1 @atom:type7_h_unk_03be9 0.08360000 1.344 0.99869 -1.03788 + $atom:id8 $mol:m1 @atom:type8_h_unk_03be9 0.08360000 1.382 0.10234 0.49566 + $atom:id9 $mol:m1 @atom:type9_h_unk_03be9 0.08360000 1.382 1.89887 0.49337 + $atom:id10 $mol:m1 @atom:type10_h_unk_03be9 0.08850000 -0.590 1.88685 1.87013 + $atom:id11 $mol:m1 @atom:type11_h_unk_03be9 0.08850000 -0.588 0.11446 1.87096 + $atom:id12 $mol:m1 @atom:type12_h_unk_03be9 0.08860000 -2.816 0.11186 0.73368 + $atom:id13 $mol:m1 @atom:type13_h_unk_03be9 0.08860000 -2.818 1.88451 0.73510 + $atom:id14 $mol:m1 @atom:type14_h_unk_03be9 0.08360000 -4.750 0.99058 3.64307 + $atom:id15 $mol:m1 @atom:type15_h_unk_03be9 0.08360000 -4.787 0.09471 2.10927 + $atom:id16 $mol:m1 @atom:type16_h_unk_03be9 0.08360000 -4.791 1.89116 2.11217 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_03be9 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_03be9 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_03be9 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_03be9 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_03be9 $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_03be9 $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_03be9 $atom:id8 $atom:id1 + $bond:id8 @bond:type8_unk_03be9 $atom:id9 $atom:id1 + $bond:id9 @bond:type9_unk_03be9 $atom:id10 $atom:id3 + $bond:id10 @bond:type10_unk_03be9 $atom:id11 $atom:id3 + $bond:id11 @bond:type11_unk_03be9 $atom:id12 $atom:id4 + $bond:id12 @bond:type12_unk_03be9 $atom:id13 $atom:id4 + $bond:id13 @bond:type13_unk_03be9 $atom:id14 $atom:id6 + $bond:id14 @bond:type14_unk_03be9 $atom:id15 $atom:id6 + $bond:id15 @bond:type15_unk_03be9 $atom:id16 $atom:id6 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_03be9 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_03be9 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_03be9 $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_03be9 $atom:id4 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_03be9 $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_03be9 $atom:id2 $atom:id1 $atom:id8 + $angle:id7 @angle:type7_unk_03be9 $atom:id2 $atom:id1 $atom:id9 + $angle:id8 @angle:type8_unk_03be9 $atom:id2 $atom:id3 $atom:id10 + $angle:id9 @angle:type9_unk_03be9 $atom:id2 $atom:id3 $atom:id11 + $angle:id10 @angle:type10_unk_03be9 $atom:id3 $atom:id4 $atom:id12 + $angle:id11 @angle:type11_unk_03be9 $atom:id3 $atom:id4 $atom:id13 + $angle:id12 @angle:type12_unk_03be9 $atom:id5 $atom:id6 $atom:id14 + $angle:id13 @angle:type13_unk_03be9 $atom:id5 $atom:id6 $atom:id15 + $angle:id14 @angle:type14_unk_03be9 $atom:id5 $atom:id6 $atom:id16 + $angle:id15 @angle:type15_unk_03be9 $atom:id4 $atom:id3 $atom:id11 + $angle:id16 @angle:type16_unk_03be9 $atom:id5 $atom:id4 $atom:id12 + $angle:id17 @angle:type17_unk_03be9 $atom:id15 $atom:id6 $atom:id16 + $angle:id18 @angle:type18_unk_03be9 $atom:id5 $atom:id4 $atom:id13 + $angle:id19 @angle:type19_unk_03be9 $atom:id4 $atom:id3 $atom:id10 + $angle:id20 @angle:type20_unk_03be9 $atom:id14 $atom:id6 $atom:id16 + $angle:id21 @angle:type21_unk_03be9 $atom:id8 $atom:id1 $atom:id9 + $angle:id22 @angle:type22_unk_03be9 $atom:id7 $atom:id1 $atom:id9 + $angle:id23 @angle:type23_unk_03be9 $atom:id14 $atom:id6 $atom:id15 + $angle:id24 @angle:type24_unk_03be9 $atom:id12 $atom:id4 $atom:id13 + $angle:id25 @angle:type25_unk_03be9 $atom:id10 $atom:id3 $atom:id11 + $angle:id26 @angle:type26_unk_03be9 $atom:id7 $atom:id1 $atom:id8 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_03be9 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_03be9 $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_03be9 $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_03be9 $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id5 @dihedral:type5_unk_03be9 $atom:id14 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id6 @dihedral:type6_unk_03be9 $atom:id12 $atom:id4 $atom:id3 $atom:id11 + $dihedral:id7 @dihedral:type7_unk_03be9 $atom:id12 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id8 @dihedral:type8_unk_03be9 $atom:id13 $atom:id4 $atom:id3 $atom:id10 + $dihedral:id9 @dihedral:type9_unk_03be9 $atom:id13 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id10 @dihedral:type10_unk_03be9 $atom:id11 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id11 @dihedral:type11_unk_03be9 $atom:id13 $atom:id4 $atom:id3 $atom:id11 + $dihedral:id12 @dihedral:type12_unk_03be9 $atom:id10 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id13 @dihedral:type13_unk_03be9 $atom:id12 $atom:id4 $atom:id3 $atom:id10 + $dihedral:id14 @dihedral:type14_unk_03be9 $atom:id11 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id15 @dihedral:type15_unk_03be9 $atom:id13 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id16 @dihedral:type16_unk_03be9 $atom:id10 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id17 @dihedral:type17_unk_03be9 $atom:id16 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id18 @dihedral:type18_unk_03be9 $atom:id9 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id19 @dihedral:type19_unk_03be9 $atom:id8 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id20 @dihedral:type20_unk_03be9 $atom:id15 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id21 @dihedral:type21_unk_03be9 $atom:id12 $atom:id4 $atom:id3 $atom:id2 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_03be9 $atom:id1 $atom:id2 $atom:id7 $atom:id8 + $improper:id2 @improper:type2_unk_03be9 $atom:id1 $atom:id9 $atom:id7 $atom:id2 + $improper:id3 @improper:type3_unk_03be9 $atom:id3 $atom:id10 $atom:id4 $atom:id2 + $improper:id4 @improper:type4_unk_03be9 $atom:id3 $atom:id2 $atom:id11 $atom:id4 + $improper:id5 @improper:type5_unk_03be9 $atom:id4 $atom:id3 $atom:id12 $atom:id5 + $improper:id6 @improper:type6_unk_03be9 $atom:id4 $atom:id5 $atom:id3 $atom:id13 + $improper:id7 @improper:type7_unk_03be9 $atom:id6 $atom:id5 $atom:id15 $atom:id14 + $improper:id8 @improper:type8_unk_03be9 $atom:id6 $atom:id14 $atom:id5 $atom:id16 + } +} # end of "C4H10O2 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C4H10O2.pdb b/electrolytes/ff/C4H10O2.pdb new file mode 100644 index 0000000..6c9b341 --- /dev/null +++ b/electrolytes/ff/C4H10O2.pdb @@ -0,0 +1,34 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 O01 UNK 1 -0.422 1.000 0.000 +ATOM 3 C02 UNK 1 -0.942 1.000 1.329 +ATOM 4 C03 UNK 1 -2.465 0.998 1.276 +ATOM 5 O04 UNK 1 -2.985 0.996 2.605 +ATOM 6 C05 UNK 1 -4.407 0.993 2.605 +ATOM 7 H06 UNK 1 1.344 0.999 -1.038 +ATOM 8 H07 UNK 1 1.382 0.102 0.496 +ATOM 9 H08 UNK 1 1.382 1.899 0.493 +ATOM 10 H09 UNK 1 -0.590 1.887 1.870 +ATOM 11 H0A UNK 1 -0.588 0.114 1.871 +ATOM 12 H0B UNK 1 -2.816 0.112 0.734 +ATOM 13 H0C UNK 1 -2.818 1.885 0.735 +ATOM 14 H0D UNK 1 -4.750 0.991 3.643 +ATOM 15 H0E UNK 1 -4.787 0.095 2.109 +ATOM 16 H0F UNK 1 -4.791 1.891 2.112 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 5 6 +CONECT 1 7 +CONECT 1 8 +CONECT 1 9 +CONECT 3 10 +CONECT 3 11 +CONECT 4 12 +CONECT 4 13 +CONECT 6 14 +CONECT 6 15 +CONECT 6 16 +END \ No newline at end of file diff --git a/electrolytes/ff/C4H11NO.lt b/electrolytes/ff/C4H11NO.lt new file mode 100644 index 0000000..0121c73 --- /dev/null +++ b/electrolytes/ff/C4H11NO.lt @@ -0,0 +1,247 @@ +C4H11NO inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_8c5da @atom:type1_c_unk_8c5da 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_8c5da @atom:type2_c_unk_8c5da 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_8c5da @atom:type3_c_unk_8c5da 0.066 3.5000000 + pair_coeff @atom:type4_o_unk_8c5da @atom:type4_o_unk_8c5da 0.140 2.9000000 + pair_coeff @atom:type5_c_unk_8c5da @atom:type5_c_unk_8c5da 0.066 3.5000000 + pair_coeff @atom:type6_n_unk_8c5da @atom:type6_n_unk_8c5da 0.170 3.3000000 + pair_coeff @atom:type7_h_unk_8c5da @atom:type7_h_unk_8c5da 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_8c5da @atom:type8_h_unk_8c5da 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_8c5da @atom:type9_h_unk_8c5da 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_8c5da @atom:type10_h_unk_8c5da 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_8c5da @atom:type11_h_unk_8c5da 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_8c5da @atom:type12_h_unk_8c5da 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_8c5da @atom:type13_h_unk_8c5da 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_8c5da @atom:type14_h_unk_8c5da 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_8c5da @atom:type15_h_unk_8c5da 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_8c5da @atom:type16_h_unk_8c5da 0.000 1.0000000 + pair_coeff @atom:type17_h_unk_8c5da @atom:type17_h_unk_8c5da 0.000 1.0000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_8c5da 268.0000 1.5290 + bond_coeff @bond:type2_unk_8c5da 268.0000 1.5290 + bond_coeff @bond:type3_unk_8c5da 320.0000 1.4100 + bond_coeff @bond:type4_unk_8c5da 320.0000 1.4100 + bond_coeff @bond:type5_unk_8c5da 382.0000 1.4480 + bond_coeff @bond:type6_unk_8c5da 340.0000 1.0900 + bond_coeff @bond:type7_unk_8c5da 340.0000 1.0900 + bond_coeff @bond:type8_unk_8c5da 340.0000 1.0900 + bond_coeff @bond:type9_unk_8c5da 340.0000 1.0900 + bond_coeff @bond:type10_unk_8c5da 340.0000 1.0900 + bond_coeff @bond:type11_unk_8c5da 340.0000 1.0900 + bond_coeff @bond:type12_unk_8c5da 340.0000 1.0900 + bond_coeff @bond:type13_unk_8c5da 340.0000 1.0900 + bond_coeff @bond:type14_unk_8c5da 340.0000 1.0900 + bond_coeff @bond:type15_unk_8c5da 434.0000 1.0100 + bond_coeff @bond:type16_unk_8c5da 434.0000 1.0100 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_8c5da 58.350 112.700 + angle_coeff @angle:type2_unk_8c5da 50.000 109.500 + angle_coeff @angle:type3_unk_8c5da 60.000 109.500 + angle_coeff @angle:type4_unk_8c5da 56.200 109.470 + angle_coeff @angle:type5_unk_8c5da 37.500 110.700 + angle_coeff @angle:type6_unk_8c5da 37.500 110.700 + angle_coeff @angle:type7_unk_8c5da 37.500 110.700 + angle_coeff @angle:type8_unk_8c5da 37.500 110.700 + angle_coeff @angle:type9_unk_8c5da 37.500 110.700 + angle_coeff @angle:type10_unk_8c5da 37.500 110.700 + angle_coeff @angle:type11_unk_8c5da 35.000 109.500 + angle_coeff @angle:type12_unk_8c5da 35.000 109.500 + angle_coeff @angle:type13_unk_8c5da 35.000 109.500 + angle_coeff @angle:type14_unk_8c5da 35.000 109.500 + angle_coeff @angle:type15_unk_8c5da 35.000 109.500 + angle_coeff @angle:type16_unk_8c5da 35.000 109.500 + angle_coeff @angle:type17_unk_8c5da 33.000 107.800 + angle_coeff @angle:type18_unk_8c5da 35.000 109.500 + angle_coeff @angle:type19_unk_8c5da 33.000 107.800 + angle_coeff @angle:type20_unk_8c5da 33.000 107.800 + angle_coeff @angle:type21_unk_8c5da 43.600 106.400 + angle_coeff @angle:type22_unk_8c5da 33.000 107.800 + angle_coeff @angle:type23_unk_8c5da 56.200 109.470 + angle_coeff @angle:type24_unk_8c5da 33.000 107.800 + angle_coeff @angle:type25_unk_8c5da 35.000 109.500 + angle_coeff @angle:type26_unk_8c5da 33.000 107.800 + angle_coeff @angle:type27_unk_8c5da 33.000 107.800 + angle_coeff @angle:type28_unk_8c5da 37.500 110.700 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_8c5da opls 1.711 -0.500 0.663 0.000 + dihedral_coeff @dihedral:type2_unk_8c5da opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type3_unk_8c5da opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type4_unk_8c5da opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type5_unk_8c5da opls -0.190 -0.417 0.418 0.000 + dihedral_coeff @dihedral:type6_unk_8c5da opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type7_unk_8c5da opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type8_unk_8c5da opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type9_unk_8c5da opls -1.013 -0.709 0.473 0.000 + dihedral_coeff @dihedral:type10_unk_8c5da opls -0.190 -0.417 0.418 0.000 + dihedral_coeff @dihedral:type11_unk_8c5da opls 0.000 0.000 0.400 0.000 + dihedral_coeff @dihedral:type12_unk_8c5da opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type13_unk_8c5da opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_8c5da opls -1.013 -0.709 0.473 0.000 + dihedral_coeff @dihedral:type15_unk_8c5da opls -0.190 -0.417 0.418 0.000 + dihedral_coeff @dihedral:type16_unk_8c5da opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type17_unk_8c5da opls -1.013 -0.709 0.473 0.000 + dihedral_coeff @dihedral:type18_unk_8c5da opls 8.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type19_unk_8c5da opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type20_unk_8c5da opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type21_unk_8c5da opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type22_unk_8c5da opls 0.000 0.000 0.400 0.000 + dihedral_coeff @dihedral:type23_unk_8c5da opls -1.013 -0.709 0.473 0.000 + dihedral_coeff @dihedral:type24_unk_8c5da opls -0.190 -0.417 0.418 0.000 + dihedral_coeff @dihedral:type25_unk_8c5da opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type26_unk_8c5da opls -1.013 -0.709 0.473 0.000 + dihedral_coeff @dihedral:type27_unk_8c5da opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type28_unk_8c5da opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type29_unk_8c5da opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type30_unk_8c5da opls 0.000 0.000 0.760 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_8c5da 0.000 -1 2 + improper_coeff @improper:type2_unk_8c5da 0.000 -1 2 + improper_coeff @improper:type3_unk_8c5da 0.000 -1 2 + improper_coeff @improper:type4_unk_8c5da 0.000 -1 2 + improper_coeff @improper:type5_unk_8c5da 0.000 -1 2 + improper_coeff @improper:type6_unk_8c5da 0.000 -1 2 + improper_coeff @improper:type7_unk_8c5da 0.000 -1 2 + improper_coeff @improper:type8_unk_8c5da 0.000 -1 2 + improper_coeff @improper:type9_unk_8c5da 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_8c5da 12.011 + @atom:type2_c_unk_8c5da 12.011 + @atom:type3_c_unk_8c5da 12.011 + @atom:type4_o_unk_8c5da 15.999 + @atom:type5_c_unk_8c5da 12.011 + @atom:type6_n_unk_8c5da 14.007 + @atom:type7_h_unk_8c5da 1.008 + @atom:type8_h_unk_8c5da 1.008 + @atom:type9_h_unk_8c5da 1.008 + @atom:type10_h_unk_8c5da 1.008 + @atom:type11_h_unk_8c5da 1.008 + @atom:type12_h_unk_8c5da 1.008 + @atom:type13_h_unk_8c5da 1.008 + @atom:type14_h_unk_8c5da 1.008 + @atom:type15_h_unk_8c5da 1.008 + @atom:type16_h_unk_8c5da 1.008 + @atom:type17_h_unk_8c5da 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_8c5da -0.23560000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_8c5da 0.08150000 -0.524 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_8c5da -0.04210000 -1.075 1.00000 1.43974 + $atom:id4 $mol:m1 @atom:type4_o_unk_8c5da -0.38930000 -2.506 1.00171 1.39401 + $atom:id5 $mol:m1 @atom:type5_c_unk_8c5da -0.05060000 -3.068 1.00011 2.70019 + $atom:id6 $mol:m1 @atom:type6_n_unk_8c5da -0.92030000 -1.016 2.16051 -0.76083 + $atom:id7 $mol:m1 @atom:type7_h_unk_8c5da 0.09070000 1.385 0.11268 0.51416 + $atom:id8 $mol:m1 @atom:type8_h_unk_8c5da 0.09070000 1.402 1.88409 0.50685 + $atom:id9 $mol:m1 @atom:type9_h_unk_8c5da 0.09070000 1.393 0.98576 -1.02285 + $atom:id10 $mol:m1 @atom:type10_h_unk_8c5da 0.12890000 -0.883 0.10046 -0.51420 + $atom:id11 $mol:m1 @atom:type11_h_unk_8c5da 0.08200000 -0.729 1.88777 1.98337 + $atom:id12 $mol:m1 @atom:type12_h_unk_8c5da 0.08200000 -0.731 0.10268 1.96735 + $atom:id13 $mol:m1 @atom:type13_h_unk_8c5da 0.08320000 -4.157 1.00020 2.60611 + $atom:id14 $mol:m1 @atom:type14_h_unk_8c5da 0.08320000 -2.764 1.89803 3.24673 + $atom:id15 $mol:m1 @atom:type15_h_unk_8c5da 0.08320000 -2.763 0.10186 3.24584 + $atom:id16 $mol:m1 @atom:type16_h_unk_8c5da 0.37090000 -0.737 3.01812 -0.28645 + $atom:id17 $mol:m1 @atom:type17_h_unk_8c5da 0.37090000 -2.038 2.14428 -0.68440 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_8c5da $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_8c5da $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_8c5da $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_8c5da $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_8c5da $atom:id6 $atom:id2 + $bond:id6 @bond:type6_unk_8c5da $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_8c5da $atom:id8 $atom:id1 + $bond:id8 @bond:type8_unk_8c5da $atom:id9 $atom:id1 + $bond:id9 @bond:type9_unk_8c5da $atom:id10 $atom:id2 + $bond:id10 @bond:type10_unk_8c5da $atom:id11 $atom:id3 + $bond:id11 @bond:type11_unk_8c5da $atom:id12 $atom:id3 + $bond:id12 @bond:type12_unk_8c5da $atom:id13 $atom:id5 + $bond:id13 @bond:type13_unk_8c5da $atom:id14 $atom:id5 + $bond:id14 @bond:type14_unk_8c5da $atom:id15 $atom:id5 + $bond:id15 @bond:type15_unk_8c5da $atom:id16 $atom:id6 + $bond:id16 @bond:type16_unk_8c5da $atom:id17 $atom:id6 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_8c5da $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_8c5da $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_8c5da $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_8c5da $atom:id1 $atom:id2 $atom:id6 + $angle:id5 @angle:type5_unk_8c5da $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_8c5da $atom:id2 $atom:id1 $atom:id8 + $angle:id7 @angle:type7_unk_8c5da $atom:id2 $atom:id1 $atom:id9 + $angle:id8 @angle:type8_unk_8c5da $atom:id1 $atom:id2 $atom:id10 + $angle:id9 @angle:type9_unk_8c5da $atom:id2 $atom:id3 $atom:id11 + $angle:id10 @angle:type10_unk_8c5da $atom:id2 $atom:id3 $atom:id12 + $angle:id11 @angle:type11_unk_8c5da $atom:id4 $atom:id5 $atom:id13 + $angle:id12 @angle:type12_unk_8c5da $atom:id4 $atom:id5 $atom:id14 + $angle:id13 @angle:type13_unk_8c5da $atom:id4 $atom:id5 $atom:id15 + $angle:id14 @angle:type14_unk_8c5da $atom:id2 $atom:id6 $atom:id16 + $angle:id15 @angle:type15_unk_8c5da $atom:id2 $atom:id6 $atom:id17 + $angle:id16 @angle:type16_unk_8c5da $atom:id4 $atom:id3 $atom:id11 + $angle:id17 @angle:type17_unk_8c5da $atom:id13 $atom:id5 $atom:id14 + $angle:id18 @angle:type18_unk_8c5da $atom:id6 $atom:id2 $atom:id10 + $angle:id19 @angle:type19_unk_8c5da $atom:id11 $atom:id3 $atom:id12 + $angle:id20 @angle:type20_unk_8c5da $atom:id14 $atom:id5 $atom:id15 + $angle:id21 @angle:type21_unk_8c5da $atom:id16 $atom:id6 $atom:id17 + $angle:id22 @angle:type22_unk_8c5da $atom:id8 $atom:id1 $atom:id9 + $angle:id23 @angle:type23_unk_8c5da $atom:id3 $atom:id2 $atom:id6 + $angle:id24 @angle:type24_unk_8c5da $atom:id7 $atom:id1 $atom:id9 + $angle:id25 @angle:type25_unk_8c5da $atom:id4 $atom:id3 $atom:id12 + $angle:id26 @angle:type26_unk_8c5da $atom:id7 $atom:id1 $atom:id8 + $angle:id27 @angle:type27_unk_8c5da $atom:id13 $atom:id5 $atom:id15 + $angle:id28 @angle:type28_unk_8c5da $atom:id3 $atom:id2 $atom:id10 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_8c5da $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_8c5da $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_8c5da $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_8c5da $atom:id13 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id5 @dihedral:type5_unk_8c5da $atom:id16 $atom:id6 $atom:id2 $atom:id1 + $dihedral:id6 @dihedral:type6_unk_8c5da $atom:id11 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id7 @dihedral:type7_unk_8c5da $atom:id12 $atom:id3 $atom:id2 $atom:id10 + $dihedral:id8 @dihedral:type8_unk_8c5da $atom:id9 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id9 @dihedral:type9_unk_8c5da $atom:id8 $atom:id1 $atom:id2 $atom:id6 + $dihedral:id10 @dihedral:type10_unk_8c5da $atom:id17 $atom:id6 $atom:id2 $atom:id1 + $dihedral:id11 @dihedral:type11_unk_8c5da $atom:id17 $atom:id6 $atom:id2 $atom:id10 + $dihedral:id12 @dihedral:type12_unk_8c5da $atom:id11 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id13 @dihedral:type13_unk_8c5da $atom:id12 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id14 @dihedral:type14_unk_8c5da $atom:id12 $atom:id3 $atom:id2 $atom:id6 + $dihedral:id15 @dihedral:type15_unk_8c5da $atom:id17 $atom:id6 $atom:id2 $atom:id3 + $dihedral:id16 @dihedral:type16_unk_8c5da $atom:id12 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id17 @dihedral:type17_unk_8c5da $atom:id11 $atom:id3 $atom:id2 $atom:id6 + $dihedral:id18 @dihedral:type18_unk_8c5da $atom:id6 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id19 @dihedral:type19_unk_8c5da $atom:id15 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id20 @dihedral:type20_unk_8c5da $atom:id10 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id21 @dihedral:type21_unk_8c5da $atom:id8 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id22 @dihedral:type22_unk_8c5da $atom:id16 $atom:id6 $atom:id2 $atom:id10 + $dihedral:id23 @dihedral:type23_unk_8c5da $atom:id7 $atom:id1 $atom:id2 $atom:id6 + $dihedral:id24 @dihedral:type24_unk_8c5da $atom:id16 $atom:id6 $atom:id2 $atom:id3 + $dihedral:id25 @dihedral:type25_unk_8c5da $atom:id10 $atom:id2 $atom:id1 $atom:id9 + $dihedral:id26 @dihedral:type26_unk_8c5da $atom:id9 $atom:id1 $atom:id2 $atom:id6 + $dihedral:id27 @dihedral:type27_unk_8c5da $atom:id10 $atom:id2 $atom:id1 $atom:id8 + $dihedral:id28 @dihedral:type28_unk_8c5da $atom:id11 $atom:id3 $atom:id2 $atom:id10 + $dihedral:id29 @dihedral:type29_unk_8c5da $atom:id10 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id30 @dihedral:type30_unk_8c5da $atom:id14 $atom:id5 $atom:id4 $atom:id3 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_8c5da $atom:id2 $atom:id1 $atom:id3 $atom:id6 + $improper:id2 @improper:type2_unk_8c5da $atom:id1 $atom:id2 $atom:id7 $atom:id8 + $improper:id3 @improper:type3_unk_8c5da $atom:id1 $atom:id9 $atom:id7 $atom:id2 + $improper:id4 @improper:type4_unk_8c5da $atom:id2 $atom:id1 $atom:id10 $atom:id3 + $improper:id5 @improper:type5_unk_8c5da $atom:id3 $atom:id2 $atom:id11 $atom:id4 + $improper:id6 @improper:type6_unk_8c5da $atom:id3 $atom:id4 $atom:id2 $atom:id12 + $improper:id7 @improper:type7_unk_8c5da $atom:id5 $atom:id13 $atom:id4 $atom:id14 + $improper:id8 @improper:type8_unk_8c5da $atom:id5 $atom:id13 $atom:id4 $atom:id15 + $improper:id9 @improper:type9_unk_8c5da $atom:id6 $atom:id17 $atom:id2 $atom:id16 + } +} # end of "C4H11NO inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C4H11NO.pdb b/electrolytes/ff/C4H11NO.pdb new file mode 100644 index 0000000..6720d7c --- /dev/null +++ b/electrolytes/ff/C4H11NO.pdb @@ -0,0 +1,36 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.524 1.000 0.000 +ATOM 3 C02 UNK 1 -1.075 1.000 1.440 +ATOM 4 O03 UNK 1 -2.506 1.002 1.394 +ATOM 5 C04 UNK 1 -3.068 1.000 2.700 +ATOM 6 N05 UNK 1 -1.016 2.161 -0.761 +ATOM 7 H06 UNK 1 1.385 0.113 0.514 +ATOM 8 H07 UNK 1 1.402 1.884 0.507 +ATOM 9 H08 UNK 1 1.393 0.986 -1.023 +ATOM 10 H09 UNK 1 -0.883 0.100 -0.514 +ATOM 11 H0A UNK 1 -0.729 1.888 1.983 +ATOM 12 H0B UNK 1 -0.731 0.103 1.967 +ATOM 13 H0C UNK 1 -4.157 1.000 2.606 +ATOM 14 H0D UNK 1 -2.764 1.898 3.247 +ATOM 15 H0E UNK 1 -2.763 0.102 3.246 +ATOM 16 H0F UNK 1 -0.737 3.018 -0.286 +ATOM 17 H0G UNK 1 -2.038 2.144 -0.684 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 2 6 +CONECT 1 7 +CONECT 1 8 +CONECT 1 9 +CONECT 2 10 +CONECT 3 11 +CONECT 3 12 +CONECT 5 13 +CONECT 5 14 +CONECT 5 15 +CONECT 6 16 +CONECT 6 17 +END \ No newline at end of file diff --git a/electrolytes/ff/C4H12NO+.lt b/electrolytes/ff/C4H12NO+.lt new file mode 100644 index 0000000..0f5c61e --- /dev/null +++ b/electrolytes/ff/C4H12NO+.lt @@ -0,0 +1,266 @@ +C4H12NO+ inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_a9c18 @atom:type1_c_unk_a9c18 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_a9c18 @atom:type2_c_unk_a9c18 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_a9c18 @atom:type3_c_unk_a9c18 0.066 3.5000000 + pair_coeff @atom:type4_o_unk_a9c18 @atom:type4_o_unk_a9c18 0.140 2.9000000 + pair_coeff @atom:type5_c_unk_a9c18 @atom:type5_c_unk_a9c18 0.066 3.5000000 + pair_coeff @atom:type6_n_unk_a9c18 @atom:type6_n_unk_a9c18 0.170 3.2500000 + pair_coeff @atom:type7_h_unk_a9c18 @atom:type7_h_unk_a9c18 0.000 0.0000000 + pair_coeff @atom:type8_h_unk_a9c18 @atom:type8_h_unk_a9c18 0.000 0.0000000 + pair_coeff @atom:type9_h_unk_a9c18 @atom:type9_h_unk_a9c18 0.000 0.0000000 + pair_coeff @atom:type10_h_unk_a9c18 @atom:type10_h_unk_a9c18 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_a9c18 @atom:type11_h_unk_a9c18 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_a9c18 @atom:type12_h_unk_a9c18 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_a9c18 @atom:type13_h_unk_a9c18 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_a9c18 @atom:type14_h_unk_a9c18 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_a9c18 @atom:type15_h_unk_a9c18 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_a9c18 @atom:type16_h_unk_a9c18 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_a9c18 @atom:type17_h_unk_a9c18 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_a9c18 @atom:type18_h_unk_a9c18 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_a9c18 268.0000 1.5290 + bond_coeff @bond:type2_unk_a9c18 268.0000 1.5290 + bond_coeff @bond:type3_unk_a9c18 320.0000 1.4100 + bond_coeff @bond:type4_unk_a9c18 320.0000 1.4100 + bond_coeff @bond:type5_unk_a9c18 367.0000 1.4710 + bond_coeff @bond:type6_unk_a9c18 434.0000 1.0100 + bond_coeff @bond:type7_unk_a9c18 434.0000 1.0100 + bond_coeff @bond:type8_unk_a9c18 434.0000 1.0100 + bond_coeff @bond:type9_unk_a9c18 340.0000 1.0900 + bond_coeff @bond:type10_unk_a9c18 340.0000 1.0900 + bond_coeff @bond:type11_unk_a9c18 340.0000 1.0900 + bond_coeff @bond:type12_unk_a9c18 340.0000 1.0900 + bond_coeff @bond:type13_unk_a9c18 340.0000 1.0900 + bond_coeff @bond:type14_unk_a9c18 340.0000 1.0900 + bond_coeff @bond:type15_unk_a9c18 340.0000 1.0900 + bond_coeff @bond:type16_unk_a9c18 340.0000 1.0900 + bond_coeff @bond:type17_unk_a9c18 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_a9c18 58.350 112.700 + angle_coeff @angle:type2_unk_a9c18 50.000 109.500 + angle_coeff @angle:type3_unk_a9c18 60.000 109.500 + angle_coeff @angle:type4_unk_a9c18 80.000 111.200 + angle_coeff @angle:type5_unk_a9c18 32.150 107.640 + angle_coeff @angle:type6_unk_a9c18 32.150 107.640 + angle_coeff @angle:type7_unk_a9c18 32.150 107.640 + angle_coeff @angle:type8_unk_a9c18 37.500 110.700 + angle_coeff @angle:type9_unk_a9c18 37.500 110.700 + angle_coeff @angle:type10_unk_a9c18 37.500 110.700 + angle_coeff @angle:type11_unk_a9c18 37.500 110.700 + angle_coeff @angle:type12_unk_a9c18 37.500 110.700 + angle_coeff @angle:type13_unk_a9c18 37.500 110.700 + angle_coeff @angle:type14_unk_a9c18 35.000 109.500 + angle_coeff @angle:type15_unk_a9c18 35.000 109.500 + angle_coeff @angle:type16_unk_a9c18 35.000 109.500 + angle_coeff @angle:type17_unk_a9c18 33.000 107.800 + angle_coeff @angle:type18_unk_a9c18 43.600 109.500 + angle_coeff @angle:type19_unk_a9c18 33.000 107.800 + angle_coeff @angle:type20_unk_a9c18 43.600 109.500 + angle_coeff @angle:type21_unk_a9c18 35.000 109.500 + angle_coeff @angle:type22_unk_a9c18 33.000 107.800 + angle_coeff @angle:type23_unk_a9c18 33.000 107.800 + angle_coeff @angle:type24_unk_a9c18 43.600 109.500 + angle_coeff @angle:type25_unk_a9c18 80.000 111.200 + angle_coeff @angle:type26_unk_a9c18 33.000 107.800 + angle_coeff @angle:type27_unk_a9c18 33.000 107.800 + angle_coeff @angle:type28_unk_a9c18 37.500 110.700 + angle_coeff @angle:type29_unk_a9c18 33.000 107.800 + angle_coeff @angle:type30_unk_a9c18 35.000 109.500 + angle_coeff @angle:type31_unk_a9c18 35.000 109.500 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_a9c18 opls 1.711 -0.500 0.663 0.000 + dihedral_coeff @dihedral:type2_unk_a9c18 opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type3_unk_a9c18 opls 0.000 0.000 0.347 0.000 + dihedral_coeff @dihedral:type4_unk_a9c18 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type5_unk_a9c18 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type6_unk_a9c18 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type7_unk_a9c18 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type8_unk_a9c18 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type9_unk_a9c18 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_a9c18 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_a9c18 opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type12_unk_a9c18 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type13_unk_a9c18 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_a9c18 opls 8.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type15_unk_a9c18 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type16_unk_a9c18 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type17_unk_a9c18 opls 0.000 0.000 0.347 0.000 + dihedral_coeff @dihedral:type18_unk_a9c18 opls 0.000 0.000 0.347 0.000 + dihedral_coeff @dihedral:type19_unk_a9c18 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type20_unk_a9c18 opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type21_unk_a9c18 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type22_unk_a9c18 opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type23_unk_a9c18 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type24_unk_a9c18 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type25_unk_a9c18 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type26_unk_a9c18 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type27_unk_a9c18 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type28_unk_a9c18 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type29_unk_a9c18 opls 0.000 0.000 0.347 0.000 + dihedral_coeff @dihedral:type30_unk_a9c18 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type31_unk_a9c18 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type32_unk_a9c18 opls 0.000 0.000 0.347 0.000 + dihedral_coeff @dihedral:type33_unk_a9c18 opls 0.000 0.000 0.347 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_a9c18 0.000 -1 2 + improper_coeff @improper:type2_unk_a9c18 0.000 -1 2 + improper_coeff @improper:type3_unk_a9c18 0.000 -1 2 + improper_coeff @improper:type4_unk_a9c18 0.000 -1 2 + improper_coeff @improper:type5_unk_a9c18 0.000 -1 2 + improper_coeff @improper:type6_unk_a9c18 0.000 -1 2 + improper_coeff @improper:type7_unk_a9c18 0.000 -1 2 + improper_coeff @improper:type8_unk_a9c18 0.000 -1 2 + improper_coeff @improper:type9_unk_a9c18 0.000 -1 2 + improper_coeff @improper:type10_unk_a9c18 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_a9c18 12.011 + @atom:type2_c_unk_a9c18 12.011 + @atom:type3_c_unk_a9c18 12.011 + @atom:type4_o_unk_a9c18 15.999 + @atom:type5_c_unk_a9c18 12.011 + @atom:type6_n_unk_a9c18 14.007 + @atom:type7_h_unk_a9c18 1.008 + @atom:type8_h_unk_a9c18 1.008 + @atom:type9_h_unk_a9c18 1.008 + @atom:type10_h_unk_a9c18 1.008 + @atom:type11_h_unk_a9c18 1.008 + @atom:type12_h_unk_a9c18 1.008 + @atom:type13_h_unk_a9c18 1.008 + @atom:type14_h_unk_a9c18 1.008 + @atom:type15_h_unk_a9c18 1.008 + @atom:type16_h_unk_a9c18 1.008 + @atom:type17_h_unk_a9c18 1.008 + @atom:type18_h_unk_a9c18 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_a9c18 -0.25410000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_a9c18 -0.02860000 -0.516 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_a9c18 -0.02520000 -1.116 1.00000 1.41248 + $atom:id4 $mol:m1 @atom:type4_o_unk_a9c18 -0.37870000 -2.532 1.16358 1.26406 + $atom:id5 $mol:m1 @atom:type5_c_unk_a9c18 -0.04730000 -3.197 1.05608 2.52492 + $atom:id6 $mol:m1 @atom:type6_n_unk_a9c18 -0.39410000 -1.016 2.21663 -0.71235 + $atom:id7 $mol:m1 @atom:type7_h_unk_a9c18 0.35750000 -0.679 3.08864 -0.28664 + $atom:id8 $mol:m1 @atom:type8_h_unk_a9c18 0.35750000 -0.780 2.21756 -1.71061 + $atom:id9 $mol:m1 @atom:type9_h_unk_a9c18 0.35750000 -2.045 2.22090 -0.61909 + $atom:id10 $mol:m1 @atom:type10_h_unk_a9c18 0.12130000 1.380 0.09435 0.48406 + $atom:id11 $mol:m1 @atom:type11_h_unk_a9c18 0.12130000 1.402 1.86505 0.53756 + $atom:id12 $mol:m1 @atom:type12_h_unk_a9c18 0.12130000 1.391 1.02203 -1.02267 + $atom:id13 $mol:m1 @atom:type13_h_unk_a9c18 0.15720000 -0.906 0.15218 -0.57348 + $atom:id14 $mol:m1 @atom:type14_h_unk_a9c18 0.11820000 -0.722 1.83333 2.00611 + $atom:id15 $mol:m1 @atom:type15_h_unk_a9c18 0.11820000 -0.892 0.05353 1.91537 + $atom:id16 $mol:m1 @atom:type16_h_unk_a9c18 0.09930000 -4.275 1.09393 2.34947 + $atom:id17 $mol:m1 @atom:type17_h_unk_a9c18 0.09930000 -2.913 1.89441 3.16772 + $atom:id18 $mol:m1 @atom:type18_h_unk_a9c18 0.09930000 -2.954 0.10527 3.01010 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_a9c18 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_a9c18 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_a9c18 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_a9c18 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_a9c18 $atom:id6 $atom:id2 + $bond:id6 @bond:type6_unk_a9c18 $atom:id7 $atom:id6 + $bond:id7 @bond:type7_unk_a9c18 $atom:id8 $atom:id6 + $bond:id8 @bond:type8_unk_a9c18 $atom:id9 $atom:id6 + $bond:id9 @bond:type9_unk_a9c18 $atom:id10 $atom:id1 + $bond:id10 @bond:type10_unk_a9c18 $atom:id11 $atom:id1 + $bond:id11 @bond:type11_unk_a9c18 $atom:id12 $atom:id1 + $bond:id12 @bond:type12_unk_a9c18 $atom:id13 $atom:id2 + $bond:id13 @bond:type13_unk_a9c18 $atom:id14 $atom:id3 + $bond:id14 @bond:type14_unk_a9c18 $atom:id15 $atom:id3 + $bond:id15 @bond:type15_unk_a9c18 $atom:id16 $atom:id5 + $bond:id16 @bond:type16_unk_a9c18 $atom:id17 $atom:id5 + $bond:id17 @bond:type17_unk_a9c18 $atom:id18 $atom:id5 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_a9c18 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_a9c18 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_a9c18 $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_a9c18 $atom:id1 $atom:id2 $atom:id6 + $angle:id5 @angle:type5_unk_a9c18 $atom:id2 $atom:id6 $atom:id7 + $angle:id6 @angle:type6_unk_a9c18 $atom:id2 $atom:id6 $atom:id8 + $angle:id7 @angle:type7_unk_a9c18 $atom:id2 $atom:id6 $atom:id9 + $angle:id8 @angle:type8_unk_a9c18 $atom:id2 $atom:id1 $atom:id10 + $angle:id9 @angle:type9_unk_a9c18 $atom:id2 $atom:id1 $atom:id11 + $angle:id10 @angle:type10_unk_a9c18 $atom:id2 $atom:id1 $atom:id12 + $angle:id11 @angle:type11_unk_a9c18 $atom:id1 $atom:id2 $atom:id13 + $angle:id12 @angle:type12_unk_a9c18 $atom:id2 $atom:id3 $atom:id14 + $angle:id13 @angle:type13_unk_a9c18 $atom:id2 $atom:id3 $atom:id15 + $angle:id14 @angle:type14_unk_a9c18 $atom:id4 $atom:id5 $atom:id16 + $angle:id15 @angle:type15_unk_a9c18 $atom:id4 $atom:id5 $atom:id17 + $angle:id16 @angle:type16_unk_a9c18 $atom:id4 $atom:id5 $atom:id18 + $angle:id17 @angle:type17_unk_a9c18 $atom:id17 $atom:id5 $atom:id18 + $angle:id18 @angle:type18_unk_a9c18 $atom:id7 $atom:id6 $atom:id9 + $angle:id19 @angle:type19_unk_a9c18 $atom:id16 $atom:id5 $atom:id17 + $angle:id20 @angle:type20_unk_a9c18 $atom:id8 $atom:id6 $atom:id9 + $angle:id21 @angle:type21_unk_a9c18 $atom:id6 $atom:id2 $atom:id13 + $angle:id22 @angle:type22_unk_a9c18 $atom:id11 $atom:id1 $atom:id12 + $angle:id23 @angle:type23_unk_a9c18 $atom:id14 $atom:id3 $atom:id15 + $angle:id24 @angle:type24_unk_a9c18 $atom:id7 $atom:id6 $atom:id8 + $angle:id25 @angle:type25_unk_a9c18 $atom:id3 $atom:id2 $atom:id6 + $angle:id26 @angle:type26_unk_a9c18 $atom:id10 $atom:id1 $atom:id12 + $angle:id27 @angle:type27_unk_a9c18 $atom:id10 $atom:id1 $atom:id11 + $angle:id28 @angle:type28_unk_a9c18 $atom:id3 $atom:id2 $atom:id13 + $angle:id29 @angle:type29_unk_a9c18 $atom:id16 $atom:id5 $atom:id18 + $angle:id30 @angle:type30_unk_a9c18 $atom:id4 $atom:id3 $atom:id14 + $angle:id31 @angle:type31_unk_a9c18 $atom:id4 $atom:id3 $atom:id15 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_a9c18 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_a9c18 $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_a9c18 $atom:id7 $atom:id6 $atom:id2 $atom:id1 + $dihedral:id4 @dihedral:type4_unk_a9c18 $atom:id10 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id5 @dihedral:type5_unk_a9c18 $atom:id16 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id6 @dihedral:type6_unk_a9c18 $atom:id14 $atom:id3 $atom:id2 $atom:id6 + $dihedral:id7 @dihedral:type7_unk_a9c18 $atom:id15 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id8 @dihedral:type8_unk_a9c18 $atom:id14 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id9 @dihedral:type9_unk_a9c18 $atom:id15 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id10 @dihedral:type10_unk_a9c18 $atom:id11 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id11 @dihedral:type11_unk_a9c18 $atom:id13 $atom:id2 $atom:id6 $atom:id9 + $dihedral:id12 @dihedral:type12_unk_a9c18 $atom:id15 $atom:id3 $atom:id2 $atom:id13 + $dihedral:id13 @dihedral:type13_unk_a9c18 $atom:id14 $atom:id3 $atom:id2 $atom:id13 + $dihedral:id14 @dihedral:type14_unk_a9c18 $atom:id6 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id15 @dihedral:type15_unk_a9c18 $atom:id13 $atom:id2 $atom:id1 $atom:id12 + $dihedral:id16 @dihedral:type16_unk_a9c18 $atom:id12 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id17 @dihedral:type17_unk_a9c18 $atom:id8 $atom:id6 $atom:id2 $atom:id1 + $dihedral:id18 @dihedral:type18_unk_a9c18 $atom:id8 $atom:id6 $atom:id2 $atom:id3 + $dihedral:id19 @dihedral:type19_unk_a9c18 $atom:id13 $atom:id2 $atom:id1 $atom:id11 + $dihedral:id20 @dihedral:type20_unk_a9c18 $atom:id13 $atom:id2 $atom:id6 $atom:id7 + $dihedral:id21 @dihedral:type21_unk_a9c18 $atom:id13 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id22 @dihedral:type22_unk_a9c18 $atom:id13 $atom:id2 $atom:id6 $atom:id8 + $dihedral:id23 @dihedral:type23_unk_a9c18 $atom:id11 $atom:id1 $atom:id2 $atom:id6 + $dihedral:id24 @dihedral:type24_unk_a9c18 $atom:id10 $atom:id1 $atom:id2 $atom:id6 + $dihedral:id25 @dihedral:type25_unk_a9c18 $atom:id13 $atom:id2 $atom:id1 $atom:id10 + $dihedral:id26 @dihedral:type26_unk_a9c18 $atom:id12 $atom:id1 $atom:id2 $atom:id6 + $dihedral:id27 @dihedral:type27_unk_a9c18 $atom:id15 $atom:id3 $atom:id2 $atom:id6 + $dihedral:id28 @dihedral:type28_unk_a9c18 $atom:id14 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id29 @dihedral:type29_unk_a9c18 $atom:id9 $atom:id6 $atom:id2 $atom:id1 + $dihedral:id30 @dihedral:type30_unk_a9c18 $atom:id18 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id31 @dihedral:type31_unk_a9c18 $atom:id17 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id32 @dihedral:type32_unk_a9c18 $atom:id7 $atom:id6 $atom:id2 $atom:id3 + $dihedral:id33 @dihedral:type33_unk_a9c18 $atom:id9 $atom:id6 $atom:id2 $atom:id3 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_a9c18 $atom:id2 $atom:id1 $atom:id3 $atom:id6 + $improper:id2 @improper:type2_unk_a9c18 $atom:id6 $atom:id2 $atom:id7 $atom:id8 + $improper:id3 @improper:type3_unk_a9c18 $atom:id6 $atom:id9 $atom:id2 $atom:id7 + $improper:id4 @improper:type4_unk_a9c18 $atom:id1 $atom:id2 $atom:id11 $atom:id10 + $improper:id5 @improper:type5_unk_a9c18 $atom:id1 $atom:id2 $atom:id12 $atom:id10 + $improper:id6 @improper:type6_unk_a9c18 $atom:id2 $atom:id1 $atom:id3 $atom:id13 + $improper:id7 @improper:type7_unk_a9c18 $atom:id3 $atom:id2 $atom:id4 $atom:id14 + $improper:id8 @improper:type8_unk_a9c18 $atom:id3 $atom:id2 $atom:id4 $atom:id15 + $improper:id9 @improper:type9_unk_a9c18 $atom:id5 $atom:id17 $atom:id4 $atom:id16 + $improper:id10 @improper:type10_unk_a9c18 $atom:id5 $atom:id18 $atom:id4 $atom:id16 + } +} # end of "C4H12NO+ inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C4H12NO+.pdb b/electrolytes/ff/C4H12NO+.pdb new file mode 100644 index 0000000..6a623b3 --- /dev/null +++ b/electrolytes/ff/C4H12NO+.pdb @@ -0,0 +1,38 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.516 1.000 0.000 +ATOM 3 C02 UNK 1 -1.116 1.000 1.412 +ATOM 4 O03 UNK 1 -2.532 1.164 1.264 +ATOM 5 C04 UNK 1 -3.197 1.056 2.525 +ATOM 6 N05 UNK 1 -1.016 2.217 -0.712 +ATOM 7 H06 UNK 1 -0.679 3.089 -0.287 +ATOM 8 H07 UNK 1 -0.780 2.218 -1.711 +ATOM 9 H08 UNK 1 -2.045 2.221 -0.619 +ATOM 10 H09 UNK 1 1.380 0.094 0.484 +ATOM 11 H0A UNK 1 1.402 1.865 0.538 +ATOM 12 H0B UNK 1 1.391 1.022 -1.023 +ATOM 13 H0C UNK 1 -0.906 0.152 -0.573 +ATOM 14 H0D UNK 1 -0.722 1.833 2.006 +ATOM 15 H0E UNK 1 -0.892 0.054 1.915 +ATOM 16 H0F UNK 1 -4.275 1.094 2.349 +ATOM 17 H0G UNK 1 -2.913 1.894 3.168 +ATOM 18 H0H UNK 1 -2.954 0.105 3.010 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 2 6 +CONECT 6 7 +CONECT 6 8 +CONECT 6 9 +CONECT 1 10 +CONECT 1 11 +CONECT 1 12 +CONECT 2 13 +CONECT 3 14 +CONECT 3 15 +CONECT 5 16 +CONECT 5 17 +CONECT 5 18 +END \ No newline at end of file diff --git a/electrolytes/ff/C4H5F3O2.lt b/electrolytes/ff/C4H5F3O2.lt new file mode 100644 index 0000000..dade6ba --- /dev/null +++ b/electrolytes/ff/C4H5F3O2.lt @@ -0,0 +1,196 @@ +C4H5F3O2 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_0327e @atom:type1_c_unk_0327e 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_0327e @atom:type2_c_unk_0327e 0.066 3.5000000 + pair_coeff @atom:type3_o_unk_0327e @atom:type3_o_unk_0327e 0.140 2.9000000 + pair_coeff @atom:type4_c_unk_0327e @atom:type4_c_unk_0327e 0.070 3.5500000 + pair_coeff @atom:type5_o_unk_0327e @atom:type5_o_unk_0327e 0.210 2.9600000 + pair_coeff @atom:type6_c_unk_0327e @atom:type6_c_unk_0327e 0.066 3.5000000 + pair_coeff @atom:type7_f_unk_0327e @atom:type7_f_unk_0327e 0.060 2.9000000 + pair_coeff @atom:type8_f_unk_0327e @atom:type8_f_unk_0327e 0.060 2.9000000 + pair_coeff @atom:type9_f_unk_0327e @atom:type9_f_unk_0327e 0.060 2.9000000 + pair_coeff @atom:type10_h_unk_0327e @atom:type10_h_unk_0327e 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_0327e @atom:type11_h_unk_0327e 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_0327e @atom:type12_h_unk_0327e 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_0327e @atom:type13_h_unk_0327e 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_0327e @atom:type14_h_unk_0327e 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_0327e 268.0000 1.5290 + bond_coeff @bond:type2_unk_0327e 320.0000 1.4100 + bond_coeff @bond:type3_unk_0327e 214.0000 1.3270 + bond_coeff @bond:type4_unk_0327e 570.0000 1.2290 + bond_coeff @bond:type5_unk_0327e 317.0000 1.5220 + bond_coeff @bond:type6_unk_0327e 367.0000 1.3600 + bond_coeff @bond:type7_unk_0327e 367.0000 1.3600 + bond_coeff @bond:type8_unk_0327e 367.0000 1.3600 + bond_coeff @bond:type9_unk_0327e 340.0000 1.0900 + bond_coeff @bond:type10_unk_0327e 340.0000 1.0900 + bond_coeff @bond:type11_unk_0327e 340.0000 1.0900 + bond_coeff @bond:type12_unk_0327e 340.0000 1.0900 + bond_coeff @bond:type13_unk_0327e 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_0327e 50.000 109.500 + angle_coeff @angle:type2_unk_0327e 83.000 116.900 + angle_coeff @angle:type3_unk_0327e 83.000 123.400 + angle_coeff @angle:type4_unk_0327e 81.000 111.400 + angle_coeff @angle:type5_unk_0327e 50.000 109.500 + angle_coeff @angle:type6_unk_0327e 50.000 109.500 + angle_coeff @angle:type7_unk_0327e 50.000 109.500 + angle_coeff @angle:type8_unk_0327e 37.500 110.700 + angle_coeff @angle:type9_unk_0327e 37.500 110.700 + angle_coeff @angle:type10_unk_0327e 37.500 110.700 + angle_coeff @angle:type11_unk_0327e 37.500 110.700 + angle_coeff @angle:type12_unk_0327e 37.500 110.700 + angle_coeff @angle:type13_unk_0327e 80.000 120.400 + angle_coeff @angle:type14_unk_0327e 35.000 109.500 + angle_coeff @angle:type15_unk_0327e 33.000 107.800 + angle_coeff @angle:type16_unk_0327e 77.000 109.100 + angle_coeff @angle:type17_unk_0327e 33.000 107.800 + angle_coeff @angle:type18_unk_0327e 77.000 109.100 + angle_coeff @angle:type19_unk_0327e 33.000 107.800 + angle_coeff @angle:type20_unk_0327e 33.000 107.800 + angle_coeff @angle:type21_unk_0327e 35.000 109.500 + angle_coeff @angle:type22_unk_0327e 77.000 109.100 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_0327e opls -1.220 -0.126 0.422 0.000 + dihedral_coeff @dihedral:type2_unk_0327e opls 0.000 5.124 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_0327e opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_0327e opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type5_unk_0327e opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_0327e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type7_unk_0327e opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type8_unk_0327e opls 4.669 5.124 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_0327e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_0327e opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type11_unk_0327e opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type12_unk_0327e opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type13_unk_0327e opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type14_unk_0327e opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type15_unk_0327e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type16_unk_0327e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type17_unk_0327e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type18_unk_0327e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type19_unk_0327e opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type20_unk_0327e opls 0.000 0.000 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_0327e 10.500 -1 2 + improper_coeff @improper:type2_unk_0327e 0.000 -1 2 + improper_coeff @improper:type3_unk_0327e 0.000 -1 2 + improper_coeff @improper:type4_unk_0327e 0.000 -1 2 + improper_coeff @improper:type5_unk_0327e 0.000 -1 2 + improper_coeff @improper:type6_unk_0327e 0.000 -1 2 + improper_coeff @improper:type7_unk_0327e 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_0327e 12.011 + @atom:type2_c_unk_0327e 12.011 + @atom:type3_o_unk_0327e 15.999 + @atom:type4_c_unk_0327e 12.011 + @atom:type5_o_unk_0327e 15.999 + @atom:type6_c_unk_0327e 12.011 + @atom:type7_f_unk_0327e 18.998 + @atom:type8_f_unk_0327e 18.998 + @atom:type9_f_unk_0327e 18.998 + @atom:type10_h_unk_0327e 1.008 + @atom:type11_h_unk_0327e 1.008 + @atom:type12_h_unk_0327e 1.008 + @atom:type13_h_unk_0327e 1.008 + @atom:type14_h_unk_0327e 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_0327e -0.28120000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_0327e 0.00700000 -0.517 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_0327e -0.33830000 -0.952 1.00000 1.36825 + $atom:id4 $mol:m1 @atom:type4_c_unk_0327e 0.38720000 -1.055 -0.23306 1.95891 + $atom:id5 $mol:m1 @atom:type5_o_unk_0327e -0.37260000 -1.057 -1.29147 1.33191 + $atom:id6 $mol:m1 @atom:type6_c_unk_0327e 0.44440000 -1.073 -0.10775 3.47820 + $atom:id7 $mol:m1 @atom:type7_f_unk_0327e -0.13840000 -0.985 1.18105 3.91995 + $atom:id8 $mol:m1 @atom:type8_f_unk_0327e -0.13840000 -2.203 -0.62605 4.03701 + $atom:id9 $mol:m1 @atom:type9_f_unk_0327e -0.13840000 -0.023 -0.76765 4.04816 + $atom:id10 $mol:m1 @atom:type10_h_unk_0327e 0.10350000 1.391 1.00129 -1.02011 + $atom:id11 $mol:m1 @atom:type11_h_unk_0327e 0.10350000 1.394 0.12391 0.52245 + $atom:id12 $mol:m1 @atom:type12_h_unk_0327e 0.10350000 1.382 1.88269 0.52246 + $atom:id13 $mol:m1 @atom:type13_h_unk_0327e 0.12900000 -0.924 0.15121 -0.56084 + $atom:id14 $mol:m1 @atom:type14_h_unk_0327e 0.12900000 -0.894 1.91569 -0.46563 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_0327e $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_0327e $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_0327e $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_0327e $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_0327e $atom:id6 $atom:id4 + $bond:id6 @bond:type6_unk_0327e $atom:id7 $atom:id6 + $bond:id7 @bond:type7_unk_0327e $atom:id8 $atom:id6 + $bond:id8 @bond:type8_unk_0327e $atom:id9 $atom:id6 + $bond:id9 @bond:type9_unk_0327e $atom:id10 $atom:id1 + $bond:id10 @bond:type10_unk_0327e $atom:id11 $atom:id1 + $bond:id11 @bond:type11_unk_0327e $atom:id12 $atom:id1 + $bond:id12 @bond:type12_unk_0327e $atom:id13 $atom:id2 + $bond:id13 @bond:type13_unk_0327e $atom:id14 $atom:id2 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_0327e $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_0327e $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_0327e $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_0327e $atom:id3 $atom:id4 $atom:id6 + $angle:id5 @angle:type5_unk_0327e $atom:id4 $atom:id6 $atom:id7 + $angle:id6 @angle:type6_unk_0327e $atom:id4 $atom:id6 $atom:id8 + $angle:id7 @angle:type7_unk_0327e $atom:id4 $atom:id6 $atom:id9 + $angle:id8 @angle:type8_unk_0327e $atom:id2 $atom:id1 $atom:id10 + $angle:id9 @angle:type9_unk_0327e $atom:id2 $atom:id1 $atom:id11 + $angle:id10 @angle:type10_unk_0327e $atom:id2 $atom:id1 $atom:id12 + $angle:id11 @angle:type11_unk_0327e $atom:id1 $atom:id2 $atom:id13 + $angle:id12 @angle:type12_unk_0327e $atom:id1 $atom:id2 $atom:id14 + $angle:id13 @angle:type13_unk_0327e $atom:id5 $atom:id4 $atom:id6 + $angle:id14 @angle:type14_unk_0327e $atom:id3 $atom:id2 $atom:id14 + $angle:id15 @angle:type15_unk_0327e $atom:id13 $atom:id2 $atom:id14 + $angle:id16 @angle:type16_unk_0327e $atom:id7 $atom:id6 $atom:id9 + $angle:id17 @angle:type17_unk_0327e $atom:id11 $atom:id1 $atom:id12 + $angle:id18 @angle:type18_unk_0327e $atom:id7 $atom:id6 $atom:id8 + $angle:id19 @angle:type19_unk_0327e $atom:id10 $atom:id1 $atom:id12 + $angle:id20 @angle:type20_unk_0327e $atom:id10 $atom:id1 $atom:id11 + $angle:id21 @angle:type21_unk_0327e $atom:id3 $atom:id2 $atom:id13 + $angle:id22 @angle:type22_unk_0327e $atom:id8 $atom:id6 $atom:id9 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_0327e $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_0327e $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_0327e $atom:id7 $atom:id6 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_0327e $atom:id10 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id5 @dihedral:type5_unk_0327e $atom:id9 $atom:id6 $atom:id4 $atom:id5 + $dihedral:id6 @dihedral:type6_unk_0327e $atom:id13 $atom:id2 $atom:id1 $atom:id10 + $dihedral:id7 @dihedral:type7_unk_0327e $atom:id14 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id8 @dihedral:type8_unk_0327e $atom:id6 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id9 @dihedral:type9_unk_0327e $atom:id13 $atom:id2 $atom:id1 $atom:id12 + $dihedral:id10 @dihedral:type10_unk_0327e $atom:id13 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id11 @dihedral:type11_unk_0327e $atom:id12 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id12 @dihedral:type12_unk_0327e $atom:id8 $atom:id6 $atom:id4 $atom:id3 + $dihedral:id13 @dihedral:type13_unk_0327e $atom:id8 $atom:id6 $atom:id4 $atom:id5 + $dihedral:id14 @dihedral:type14_unk_0327e $atom:id11 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id15 @dihedral:type15_unk_0327e $atom:id14 $atom:id2 $atom:id1 $atom:id10 + $dihedral:id16 @dihedral:type16_unk_0327e $atom:id14 $atom:id2 $atom:id1 $atom:id12 + $dihedral:id17 @dihedral:type17_unk_0327e $atom:id14 $atom:id2 $atom:id1 $atom:id11 + $dihedral:id18 @dihedral:type18_unk_0327e $atom:id13 $atom:id2 $atom:id1 $atom:id11 + $dihedral:id19 @dihedral:type19_unk_0327e $atom:id7 $atom:id6 $atom:id4 $atom:id5 + $dihedral:id20 @dihedral:type20_unk_0327e $atom:id9 $atom:id6 $atom:id4 $atom:id3 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_0327e $atom:id4 $atom:id3 $atom:id5 $atom:id6 + $improper:id2 @improper:type2_unk_0327e $atom:id6 $atom:id4 $atom:id7 $atom:id8 + $improper:id3 @improper:type3_unk_0327e $atom:id6 $atom:id9 $atom:id4 $atom:id7 + $improper:id4 @improper:type4_unk_0327e $atom:id1 $atom:id2 $atom:id11 $atom:id10 + $improper:id5 @improper:type5_unk_0327e $atom:id1 $atom:id2 $atom:id12 $atom:id10 + $improper:id6 @improper:type6_unk_0327e $atom:id2 $atom:id1 $atom:id3 $atom:id13 + $improper:id7 @improper:type7_unk_0327e $atom:id2 $atom:id1 $atom:id3 $atom:id14 + } +} # end of "C4H5F3O2 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C4H5F3O2.pdb b/electrolytes/ff/C4H5F3O2.pdb new file mode 100644 index 0000000..3a49150 --- /dev/null +++ b/electrolytes/ff/C4H5F3O2.pdb @@ -0,0 +1,30 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.517 1.000 0.000 +ATOM 3 O02 UNK 1 -0.952 1.000 1.368 +ATOM 4 C03 UNK 1 -1.055 -0.233 1.959 +ATOM 5 O04 UNK 1 -1.057 -1.291 1.332 +ATOM 6 C05 UNK 1 -1.073 -0.108 3.478 +ATOM 7 F06 UNK 1 -0.985 1.181 3.920 +ATOM 8 F07 UNK 1 -2.203 -0.626 4.037 +ATOM 9 F08 UNK 1 -0.023 -0.768 4.048 +ATOM 10 H09 UNK 1 1.391 1.001 -1.020 +ATOM 11 H0A UNK 1 1.394 0.124 0.522 +ATOM 12 H0B UNK 1 1.382 1.883 0.522 +ATOM 13 H0C UNK 1 -0.924 0.151 -0.561 +ATOM 14 H0D UNK 1 -0.894 1.916 -0.466 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 4 6 +CONECT 6 7 +CONECT 6 8 +CONECT 6 9 +CONECT 1 10 +CONECT 1 11 +CONECT 1 12 +CONECT 2 13 +CONECT 2 14 +END \ No newline at end of file diff --git a/electrolytes/ff/C4H5N.pdb b/electrolytes/ff/C4H5N.pdb new file mode 100644 index 0000000..2fb35e6 --- /dev/null +++ b/electrolytes/ff/C4H5N.pdb @@ -0,0 +1,23 @@ +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-09-18 +HETATM 1 N1 UNL 1 -0.709 -0.916 0.134 1.00 0.00 N +HETATM 2 C1 UNL 1 -1.080 0.372 0.021 1.00 0.00 C +HETATM 3 C2 UNL 1 0.035 1.173 -0.123 1.00 0.00 C +HETATM 4 C3 UNL 1 1.128 0.330 -0.095 1.00 0.00 C +HETATM 5 C4 UNL 1 0.634 -0.948 0.064 1.00 0.00 C +HETATM 6 H1 UNL 1 -1.344 -1.736 0.253 1.00 0.00 H +HETATM 7 H2 UNL 1 -2.107 0.713 0.041 1.00 0.00 H +HETATM 8 H3 UNL 1 0.049 2.248 -0.235 1.00 0.00 H +HETATM 9 H4 UNL 1 2.168 0.616 -0.181 1.00 0.00 H +HETATM 10 H5 UNL 1 1.225 -1.853 0.126 1.00 0.00 H +TER 11 UNL 1 +CONECT 1 2 5 6 +CONECT 2 1 3 7 +CONECT 3 2 4 8 +CONECT 4 3 5 9 +CONECT 5 1 4 10 +CONECT 6 1 +CONECT 7 2 +CONECT 8 3 +CONECT 9 4 +CONECT 10 5 +END diff --git a/electrolytes/ff/C4H6F3O2-.lt b/electrolytes/ff/C4H6F3O2-.lt new file mode 100644 index 0000000..17b942c --- /dev/null +++ b/electrolytes/ff/C4H6F3O2-.lt @@ -0,0 +1,197 @@ +C4H6F3O2- inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_c4h6f3o2- @atom:type1_c_c4h6f3o2- 0.066 3.5000000 + pair_coeff @atom:type2_o_c4h6f3o2- @atom:type2_o_c4h6f3o2- 0.140 2.9000000 + pair_coeff @atom:type3_o_c4h6f3o2- @atom:type3_o_c4h6f3o2- 0.170 3.1200000 + pair_coeff @atom:type4_c_c4h6f3o2- @atom:type4_c_c4h6f3o2- 0.066 3.5000000 + pair_coeff @atom:type5_f_c4h6f3o2- @atom:type5_f_c4h6f3o2- 0.060 2.9000000 + pair_coeff @atom:type6_f_c4h6f3o2- @atom:type6_f_c4h6f3o2- 0.060 2.9000000 + pair_coeff @atom:type7_f_c4h6f3o2- @atom:type7_f_c4h6f3o2- 0.060 2.9000000 + pair_coeff @atom:type8_c_c4h6f3o2- @atom:type8_c_c4h6f3o2- 0.066 3.5000000 + pair_coeff @atom:type9_c_c4h6f3o2- @atom:type9_c_c4h6f3o2- 0.066 3.5000000 + pair_coeff @atom:type10_h_c4h6f3o2- @atom:type10_h_c4h6f3o2- 0.030 2.5000000 + pair_coeff @atom:type11_h_c4h6f3o2- @atom:type11_h_c4h6f3o2- 0.030 2.5000000 + pair_coeff @atom:type12_h_c4h6f3o2- @atom:type12_h_c4h6f3o2- 0.030 2.5000000 + pair_coeff @atom:type13_h_c4h6f3o2- @atom:type13_h_c4h6f3o2- 0.030 2.5000000 + pair_coeff @atom:type14_h_c4h6f3o2- @atom:type14_h_c4h6f3o2- 0.030 2.5000000 + pair_coeff @atom:type15_h_c4h6f3o2- @atom:type15_h_c4h6f3o2- 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_c4h6f3o2 320.0000 1.3800 + bond_coeff @bond:type2_c4h6f3o2 320.0000 1.3800 + bond_coeff @bond:type3_c4h6f3o2 268.0000 1.5290 + bond_coeff @bond:type4_c4h6f3o2 367.0000 1.3320 + bond_coeff @bond:type5_c4h6f3o2 367.0000 1.3320 + bond_coeff @bond:type6_c4h6f3o2 367.0000 1.3320 + bond_coeff @bond:type7_c4h6f3o2 320.0000 1.4100 + bond_coeff @bond:type8_c4h6f3o2 268.0000 1.5290 + bond_coeff @bond:type9_c4h6f3o2 340.0000 1.0900 + bond_coeff @bond:type10_c4h6f3o2 340.0000 1.0900 + bond_coeff @bond:type11_c4h6f3o2 340.0000 1.0900 + bond_coeff @bond:type12_c4h6f3o2 340.0000 1.0900 + bond_coeff @bond:type13_c4h6f3o2 340.0000 1.0900 + bond_coeff @bond:type14_c4h6f3o2 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_c4h6f3o2 92.600 111.550 + angle_coeff @angle:type2_c4h6f3o2 50.000 109.500 + angle_coeff @angle:type3_c4h6f3o2 50.000 109.500 + angle_coeff @angle:type4_c4h6f3o2 50.000 109.500 + angle_coeff @angle:type5_c4h6f3o2 50.000 109.500 + angle_coeff @angle:type6_c4h6f3o2 60.000 109.500 + angle_coeff @angle:type7_c4h6f3o2 50.000 109.500 + angle_coeff @angle:type8_c4h6f3o2 37.500 110.700 + angle_coeff @angle:type9_c4h6f3o2 37.500 110.700 + angle_coeff @angle:type10_c4h6f3o2 37.500 110.700 + angle_coeff @angle:type11_c4h6f3o2 35.000 109.500 + angle_coeff @angle:type12_c4h6f3o2 35.000 109.500 + angle_coeff @angle:type13_c4h6f3o2 35.000 109.500 + angle_coeff @angle:type14_c4h6f3o2 50.000 109.500 + angle_coeff @angle:type15_c4h6f3o2 35.000 109.500 + angle_coeff @angle:type16_c4h6f3o2 37.500 110.700 + angle_coeff @angle:type17_c4h6f3o2 77.000 109.100 + angle_coeff @angle:type18_c4h6f3o2 77.000 109.100 + angle_coeff @angle:type19_c4h6f3o2 77.000 109.100 + angle_coeff @angle:type20_c4h6f3o2 37.500 110.700 + angle_coeff @angle:type21_c4h6f3o2 37.500 110.700 + angle_coeff @angle:type22_c4h6f3o2 33.000 107.800 + angle_coeff @angle:type23_c4h6f3o2 33.000 107.800 + angle_coeff @angle:type24_c4h6f3o2 33.000 107.800 + angle_coeff @angle:type25_c4h6f3o2 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_c4h6f3o2 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type2_c4h6f3o2 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type3_c4h6f3o2 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type4_c4h6f3o2 opls -0.375 -1.358 0.004 0.000 + dihedral_coeff @dihedral:type5_c4h6f3o2 opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type6_c4h6f3o2 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type7_c4h6f3o2 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type8_c4h6f3o2 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type9_c4h6f3o2 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type10_c4h6f3o2 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type11_c4h6f3o2 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type12_c4h6f3o2 opls 0.000 0.000 0.540 0.000 + dihedral_coeff @dihedral:type13_c4h6f3o2 opls 0.000 0.000 0.540 0.000 + dihedral_coeff @dihedral:type14_c4h6f3o2 opls 0.000 0.000 0.540 0.000 + dihedral_coeff @dihedral:type15_c4h6f3o2 opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type16_c4h6f3o2 opls 0.000 0.000 0.360 0.000 + dihedral_coeff @dihedral:type17_c4h6f3o2 opls 0.000 0.000 0.360 0.000 + dihedral_coeff @dihedral:type18_c4h6f3o2 opls 0.000 0.000 0.360 0.000 + dihedral_coeff @dihedral:type19_c4h6f3o2 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type20_c4h6f3o2 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type21_c4h6f3o2 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type22_c4h6f3o2 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type23_c4h6f3o2 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type24_c4h6f3o2 opls 0.000 0.000 0.300 0.000 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_c4h6f3o2- 12.011 + @atom:type2_o_c4h6f3o2- 15.999 + @atom:type3_o_c4h6f3o2- 15.999 + @atom:type4_c_c4h6f3o2- 12.011 + @atom:type5_f_c4h6f3o2- 18.998 + @atom:type6_f_c4h6f3o2- 18.998 + @atom:type7_f_c4h6f3o2- 18.998 + @atom:type8_c_c4h6f3o2- 12.011 + @atom:type9_c_c4h6f3o2- 12.011 + @atom:type10_h_c4h6f3o2- 1.008 + @atom:type11_h_c4h6f3o2- 1.008 + @atom:type12_h_c4h6f3o2- 1.008 + @atom:type13_h_c4h6f3o2- 1.008 + @atom:type14_h_c4h6f3o2- 1.008 + @atom:type15_h_c4h6f3o2- 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_c4h6f3o2- 0.027520 -0.99800 0.42100 0.26600 + $atom:id2 $mol:m1 @atom:type2_o_c4h6f3o2- -0.220810 -0.07800 0.85800 -0.69300 + $atom:id3 $mol:m1 @atom:type3_o_c4h6f3o2- 0.155212 -1.86500 1.43200 0.65000 + $atom:id4 $mol:m1 @atom:type4_c_c4h6f3o2- 0.422891 -1.83100 -0.72000 -0.35100 + $atom:id5 $mol:m1 @atom:type5_f_c4h6f3o2- -0.008159 -1.02400 -1.71900 -0.70800 + $atom:id6 $mol:m1 @atom:type6_f_c4h6f3o2- -0.008159 -2.71300 -1.18000 0.53700 + $atom:id7 $mol:m1 @atom:type7_f_c4h6f3o2- -0.008159 -2.48600 -0.29000 -1.43000 + $atom:id8 $mol:m1 @atom:type8_c_c4h6f3o2- -0.044848 0.94500 1.75500 -0.26200 + $atom:id9 $mol:m1 @atom:type9_c_c4h6f3o2- -0.294994 2.03100 1.03500 0.55600 + $atom:id10 $mol:m1 @atom:type10_h_c4h6f3o2- 0.117500 2.43400 0.17500 0.01800 + $atom:id11 $mol:m1 @atom:type11_h_c4h6f3o2- 0.117500 2.87300 1.70600 0.73900 + $atom:id12 $mol:m1 @atom:type12_h_c4h6f3o2- 0.117500 1.69100 0.69900 1.53500 + $atom:id13 $mol:m1 @atom:type13_h_c4h6f3o2- 0.154361 0.55000 2.62600 0.26800 + $atom:id14 $mol:m1 @atom:type14_h_c4h6f3o2- 0.154361 1.41300 2.16300 -1.16400 + $atom:id15 $mol:m1 @atom:type15_h_c4h6f3o2- 0.318284 -0.49800 0.02700 1.15100 + } + write("Data Bonds") { + $bond:id1 @bond:type1_c4h6f3o2 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_c4h6f3o2 $atom:id3 $atom:id1 + $bond:id3 @bond:type3_c4h6f3o2 $atom:id4 $atom:id1 + $bond:id4 @bond:type4_c4h6f3o2 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_c4h6f3o2 $atom:id6 $atom:id4 + $bond:id6 @bond:type6_c4h6f3o2 $atom:id7 $atom:id4 + $bond:id7 @bond:type7_c4h6f3o2 $atom:id8 $atom:id2 + $bond:id8 @bond:type8_c4h6f3o2 $atom:id9 $atom:id8 + $bond:id9 @bond:type9_c4h6f3o2 $atom:id10 $atom:id9 + $bond:id10 @bond:type10_c4h6f3o2 $atom:id11 $atom:id9 + $bond:id11 @bond:type11_c4h6f3o2 $atom:id12 $atom:id9 + $bond:id12 @bond:type12_c4h6f3o2 $atom:id13 $atom:id8 + $bond:id13 @bond:type13_c4h6f3o2 $atom:id14 $atom:id8 + $bond:id14 @bond:type14_c4h6f3o2 $atom:id15 $atom:id1 + } + write("Data Angles") { + $angle:id1 @angle:type1_c4h6f3o2 $atom:id3 $atom:id1 $atom:id2 + $angle:id2 @angle:type2_c4h6f3o2 $atom:id4 $atom:id1 $atom:id2 + $angle:id3 @angle:type3_c4h6f3o2 $atom:id5 $atom:id4 $atom:id1 + $angle:id4 @angle:type4_c4h6f3o2 $atom:id6 $atom:id4 $atom:id1 + $angle:id5 @angle:type5_c4h6f3o2 $atom:id7 $atom:id4 $atom:id1 + $angle:id6 @angle:type6_c4h6f3o2 $atom:id8 $atom:id2 $atom:id1 + $angle:id7 @angle:type7_c4h6f3o2 $atom:id9 $atom:id8 $atom:id2 + $angle:id8 @angle:type8_c4h6f3o2 $atom:id10 $atom:id9 $atom:id8 + $angle:id9 @angle:type9_c4h6f3o2 $atom:id11 $atom:id9 $atom:id8 + $angle:id10 @angle:type10_c4h6f3o2 $atom:id12 $atom:id9 $atom:id8 + $angle:id11 @angle:type11_c4h6f3o2 $atom:id13 $atom:id8 $atom:id2 + $angle:id12 @angle:type12_c4h6f3o2 $atom:id14 $atom:id8 $atom:id2 + $angle:id13 @angle:type13_c4h6f3o2 $atom:id15 $atom:id1 $atom:id2 + $angle:id14 @angle:type14_c4h6f3o2 $atom:id4 $atom:id1 $atom:id3 + $angle:id15 @angle:type15_c4h6f3o2 $atom:id15 $atom:id1 $atom:id3 + $angle:id16 @angle:type16_c4h6f3o2 $atom:id15 $atom:id1 $atom:id4 + $angle:id17 @angle:type17_c4h6f3o2 $atom:id6 $atom:id4 $atom:id5 + $angle:id18 @angle:type18_c4h6f3o2 $atom:id7 $atom:id4 $atom:id5 + $angle:id19 @angle:type19_c4h6f3o2 $atom:id7 $atom:id4 $atom:id6 + $angle:id20 @angle:type20_c4h6f3o2 $atom:id13 $atom:id8 $atom:id9 + $angle:id21 @angle:type21_c4h6f3o2 $atom:id14 $atom:id8 $atom:id9 + $angle:id22 @angle:type22_c4h6f3o2 $atom:id11 $atom:id9 $atom:id10 + $angle:id23 @angle:type23_c4h6f3o2 $atom:id12 $atom:id9 $atom:id10 + $angle:id24 @angle:type24_c4h6f3o2 $atom:id12 $atom:id9 $atom:id11 + $angle:id25 @angle:type25_c4h6f3o2 $atom:id14 $atom:id8 $atom:id13 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_c4h6f3o2 $atom:id5 $atom:id4 $atom:id1 $atom:id2 + $dihedral:id2 @dihedral:type2_c4h6f3o2 $atom:id6 $atom:id4 $atom:id1 $atom:id2 + $dihedral:id3 @dihedral:type3_c4h6f3o2 $atom:id7 $atom:id4 $atom:id1 $atom:id2 + $dihedral:id4 @dihedral:type4_c4h6f3o2 $atom:id8 $atom:id2 $atom:id1 $atom:id3 + $dihedral:id5 @dihedral:type5_c4h6f3o2 $atom:id9 $atom:id8 $atom:id2 $atom:id1 + $dihedral:id6 @dihedral:type6_c4h6f3o2 $atom:id10 $atom:id9 $atom:id8 $atom:id2 + $dihedral:id7 @dihedral:type7_c4h6f3o2 $atom:id11 $atom:id9 $atom:id8 $atom:id2 + $dihedral:id8 @dihedral:type8_c4h6f3o2 $atom:id12 $atom:id9 $atom:id8 $atom:id2 + $dihedral:id9 @dihedral:type9_c4h6f3o2 $atom:id13 $atom:id8 $atom:id2 $atom:id1 + $dihedral:id10 @dihedral:type10_c4h6f3o2 $atom:id14 $atom:id8 $atom:id2 $atom:id1 + $dihedral:id11 @dihedral:type11_c4h6f3o2 $atom:id15 $atom:id1 $atom:id2 $atom:id8 + $dihedral:id12 @dihedral:type12_c4h6f3o2 $atom:id5 $atom:id4 $atom:id1 $atom:id3 + $dihedral:id13 @dihedral:type13_c4h6f3o2 $atom:id6 $atom:id4 $atom:id1 $atom:id3 + $dihedral:id14 @dihedral:type14_c4h6f3o2 $atom:id7 $atom:id4 $atom:id1 $atom:id3 + $dihedral:id15 @dihedral:type15_c4h6f3o2 $atom:id8 $atom:id2 $atom:id1 $atom:id4 + $dihedral:id16 @dihedral:type16_c4h6f3o2 $atom:id15 $atom:id1 $atom:id4 $atom:id5 + $dihedral:id17 @dihedral:type17_c4h6f3o2 $atom:id15 $atom:id1 $atom:id4 $atom:id6 + $dihedral:id18 @dihedral:type18_c4h6f3o2 $atom:id15 $atom:id1 $atom:id4 $atom:id7 + $dihedral:id19 @dihedral:type19_c4h6f3o2 $atom:id13 $atom:id8 $atom:id9 $atom:id10 + $dihedral:id20 @dihedral:type20_c4h6f3o2 $atom:id14 $atom:id8 $atom:id9 $atom:id10 + $dihedral:id21 @dihedral:type21_c4h6f3o2 $atom:id13 $atom:id8 $atom:id9 $atom:id11 + $dihedral:id22 @dihedral:type22_c4h6f3o2 $atom:id14 $atom:id8 $atom:id9 $atom:id11 + $dihedral:id23 @dihedral:type23_c4h6f3o2 $atom:id13 $atom:id8 $atom:id9 $atom:id12 + $dihedral:id24 @dihedral:type24_c4h6f3o2 $atom:id14 $atom:id8 $atom:id9 $atom:id12 + } +} # end of "C4H6F3O2- inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C4H6F3O2-.pdb b/electrolytes/ff/C4H6F3O2-.pdb new file mode 100644 index 0000000..8a79252 --- /dev/null +++ b/electrolytes/ff/C4H6F3O2-.pdb @@ -0,0 +1,34 @@ +REMARK 1 PDBFIXER FROM: C4H6F3O2-.pdb +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-07-31 +HETATM 1 C00 UNK 1 -0.998 0.421 0.266 1.00 0.00 C +HETATM 2 O01 UNK 1 -0.078 0.858 -0.693 1.00 0.00 O +HETATM 3 O02 UNK 1 -1.865 1.432 0.650 1.00 0.00 O +HETATM 4 C03 UNK 1 -1.831 -0.720 -0.351 1.00 0.00 C +HETATM 5 F04 UNK 1 -1.024 -1.719 -0.708 1.00 0.00 F +HETATM 6 F05 UNK 1 -2.713 -1.180 0.537 1.00 0.00 F +HETATM 7 F06 UNK 1 -2.486 -0.290 -1.430 1.00 0.00 F +HETATM 8 C07 UNK 1 0.945 1.755 -0.262 1.00 0.00 C +HETATM 9 C08 UNK 1 2.031 1.035 0.556 1.00 0.00 C +HETATM 10 H09 UNK 1 2.434 0.175 0.018 1.00 0.00 H +HETATM 11 H0A UNK 1 2.873 1.706 0.739 1.00 0.00 H +HETATM 12 H0B UNK 1 1.691 0.699 1.535 1.00 0.00 H +HETATM 13 H0C UNK 1 0.550 2.626 0.268 1.00 0.00 H +HETATM 14 H0D UNK 1 1.413 2.163 -1.164 1.00 0.00 H +HETATM 15 H0E UNK 1 -0.498 0.027 1.151 1.00 0.00 H +TER 16 UNK 1 +CONECT 1 15 4 3 2 +CONECT 2 1 8 +CONECT 3 1 +CONECT 4 1 7 6 5 +CONECT 5 4 +CONECT 6 4 +CONECT 7 4 +CONECT 8 2 14 13 9 +CONECT 9 8 12 11 10 +CONECT 10 9 +CONECT 11 9 +CONECT 12 9 +CONECT 13 8 +CONECT 14 8 +CONECT 15 1 +END diff --git a/electrolytes/ff/C4H6O2.lt b/electrolytes/ff/C4H6O2.lt new file mode 100644 index 0000000..dd75d32 --- /dev/null +++ b/electrolytes/ff/C4H6O2.lt @@ -0,0 +1,206 @@ +C4H6O2 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_o_unk_7fbf4 @atom:type1_o_unk_7fbf4 0.210 2.9600000 + pair_coeff @atom:type2_c_unk_7fbf4 @atom:type2_c_unk_7fbf4 0.070 3.5500000 + pair_coeff @atom:type3_o_unk_7fbf4 @atom:type3_o_unk_7fbf4 0.140 2.9000000 + pair_coeff @atom:type4_c_unk_7fbf4 @atom:type4_c_unk_7fbf4 0.066 3.5000000 + pair_coeff @atom:type5_c_unk_7fbf4 @atom:type5_c_unk_7fbf4 0.066 3.5000000 + pair_coeff @atom:type6_c_unk_7fbf4 @atom:type6_c_unk_7fbf4 0.066 3.5000000 + pair_coeff @atom:type7_h_unk_7fbf4 @atom:type7_h_unk_7fbf4 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_7fbf4 @atom:type8_h_unk_7fbf4 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_7fbf4 @atom:type9_h_unk_7fbf4 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_7fbf4 @atom:type10_h_unk_7fbf4 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_7fbf4 @atom:type11_h_unk_7fbf4 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_7fbf4 @atom:type12_h_unk_7fbf4 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_7fbf4 570.0000 1.2290 + bond_coeff @bond:type2_unk_7fbf4 214.0000 1.3270 + bond_coeff @bond:type3_unk_7fbf4 320.0000 1.4100 + bond_coeff @bond:type4_unk_7fbf4 268.0000 1.5290 + bond_coeff @bond:type5_unk_7fbf4 317.0000 1.5220 + bond_coeff @bond:type6_unk_7fbf4 340.0000 1.0900 + bond_coeff @bond:type7_unk_7fbf4 340.0000 1.0900 + bond_coeff @bond:type8_unk_7fbf4 340.0000 1.0900 + bond_coeff @bond:type9_unk_7fbf4 340.0000 1.0900 + bond_coeff @bond:type10_unk_7fbf4 340.0000 1.0900 + bond_coeff @bond:type11_unk_7fbf4 340.0000 1.0900 + bond_coeff @bond:type12_unk_7fbf4 268.0000 1.5290 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_7fbf4 83.000 123.400 + angle_coeff @angle:type2_unk_7fbf4 83.000 116.900 + angle_coeff @angle:type3_unk_7fbf4 50.000 109.500 + angle_coeff @angle:type4_unk_7fbf4 80.000 120.400 + angle_coeff @angle:type5_unk_7fbf4 35.000 109.500 + angle_coeff @angle:type6_unk_7fbf4 35.000 109.500 + angle_coeff @angle:type7_unk_7fbf4 37.500 110.700 + angle_coeff @angle:type8_unk_7fbf4 37.500 110.700 + angle_coeff @angle:type9_unk_7fbf4 35.000 109.500 + angle_coeff @angle:type10_unk_7fbf4 35.000 109.500 + angle_coeff @angle:type11_unk_7fbf4 33.000 107.800 + angle_coeff @angle:type12_unk_7fbf4 37.500 110.700 + angle_coeff @angle:type13_unk_7fbf4 58.350 112.700 + angle_coeff @angle:type14_unk_7fbf4 37.500 110.700 + angle_coeff @angle:type15_unk_7fbf4 37.500 110.700 + angle_coeff @angle:type16_unk_7fbf4 37.500 110.700 + angle_coeff @angle:type17_unk_7fbf4 33.000 107.800 + angle_coeff @angle:type18_unk_7fbf4 33.000 107.800 + angle_coeff @angle:type19_unk_7fbf4 81.000 111.400 + angle_coeff @angle:type20_unk_7fbf4 37.500 110.700 + angle_coeff @angle:type21_unk_7fbf4 37.500 110.700 + angle_coeff @angle:type22_unk_7fbf4 63.000 111.100 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_7fbf4 opls 0.000 5.124 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_7fbf4 opls -1.220 -0.126 0.422 0.000 + dihedral_coeff @dihedral:type3_unk_7fbf4 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_7fbf4 opls 1.711 -0.500 0.663 0.000 + dihedral_coeff @dihedral:type5_unk_7fbf4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type6_unk_7fbf4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type7_unk_7fbf4 opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type8_unk_7fbf4 opls 4.669 5.124 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_7fbf4 opls -2.060 -0.313 0.315 0.000 + dihedral_coeff @dihedral:type10_unk_7fbf4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_7fbf4 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type12_unk_7fbf4 opls 0.000 0.000 -0.100 0.000 + dihedral_coeff @dihedral:type13_unk_7fbf4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_7fbf4 opls 0.000 0.000 0.132 0.000 + dihedral_coeff @dihedral:type15_unk_7fbf4 opls 0.000 0.000 0.132 0.000 + dihedral_coeff @dihedral:type16_unk_7fbf4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type17_unk_7fbf4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type18_unk_7fbf4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type19_unk_7fbf4 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type20_unk_7fbf4 opls 0.000 0.000 -0.100 0.000 + dihedral_coeff @dihedral:type21_unk_7fbf4 opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type22_unk_7fbf4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type23_unk_7fbf4 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type24_unk_7fbf4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type25_unk_7fbf4 opls 0.000 0.000 -0.553 0.000 + dihedral_coeff @dihedral:type26_unk_7fbf4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type27_unk_7fbf4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type28_unk_7fbf4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type29_unk_7fbf4 opls 0.000 0.000 0.468 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_7fbf4 10.500 -1 2 + improper_coeff @improper:type2_unk_7fbf4 0.000 -1 2 + improper_coeff @improper:type3_unk_7fbf4 0.000 -1 2 + improper_coeff @improper:type4_unk_7fbf4 0.000 -1 2 + improper_coeff @improper:type5_unk_7fbf4 0.000 -1 2 + improper_coeff @improper:type6_unk_7fbf4 0.000 -1 2 + improper_coeff @improper:type7_unk_7fbf4 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_o_unk_7fbf4 15.999 + @atom:type2_c_unk_7fbf4 12.011 + @atom:type3_o_unk_7fbf4 15.999 + @atom:type4_c_unk_7fbf4 12.011 + @atom:type5_c_unk_7fbf4 12.011 + @atom:type6_c_unk_7fbf4 12.011 + @atom:type7_h_unk_7fbf4 1.008 + @atom:type8_h_unk_7fbf4 1.008 + @atom:type9_h_unk_7fbf4 1.008 + @atom:type10_h_unk_7fbf4 1.008 + @atom:type11_h_unk_7fbf4 1.008 + @atom:type12_h_unk_7fbf4 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_o_unk_7fbf4 -0.39700000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_7fbf4 0.44480000 -0.222 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_7fbf4 -0.33230000 -0.984 1.00000 1.12594 + $atom:id4 $mol:m1 @atom:type4_c_unk_7fbf4 0.00510000 -2.359 0.86480 0.78402 + $atom:id5 $mol:m1 @atom:type5_c_unk_7fbf4 -0.23220000 -2.471 1.16238 -0.68989 + $atom:id6 $mol:m1 @atom:type6_c_unk_7fbf4 -0.25080000 -1.077 0.99845 -1.22792 + $atom:id7 $mol:m1 @atom:type7_h_unk_7fbf4 0.11720000 -2.946 1.57188 1.37995 + $atom:id8 $mol:m1 @atom:type8_h_unk_7fbf4 0.11720000 -2.681 -0.15190 1.02504 + $atom:id9 $mol:m1 @atom:type9_h_unk_7fbf4 0.11650000 -2.809 2.19383 -0.84065 + $atom:id10 $mol:m1 @atom:type10_h_unk_7fbf4 0.11650000 -3.193 0.50756 -1.18824 + $atom:id11 $mol:m1 @atom:type11_h_unk_7fbf4 0.14750000 -0.806 1.83510 -1.87570 + $atom:id12 $mol:m1 @atom:type12_h_unk_7fbf4 0.14750000 -0.957 0.04683 -1.75264 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_7fbf4 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_7fbf4 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_7fbf4 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_7fbf4 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_7fbf4 $atom:id6 $atom:id2 + $bond:id6 @bond:type6_unk_7fbf4 $atom:id7 $atom:id4 + $bond:id7 @bond:type7_unk_7fbf4 $atom:id8 $atom:id4 + $bond:id8 @bond:type8_unk_7fbf4 $atom:id9 $atom:id5 + $bond:id9 @bond:type9_unk_7fbf4 $atom:id10 $atom:id5 + $bond:id10 @bond:type10_unk_7fbf4 $atom:id11 $atom:id6 + $bond:id11 @bond:type11_unk_7fbf4 $atom:id12 $atom:id6 + $bond:id12 @bond:type12_unk_7fbf4 $atom:id6 $atom:id5 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_7fbf4 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_7fbf4 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_7fbf4 $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_7fbf4 $atom:id1 $atom:id2 $atom:id6 + $angle:id5 @angle:type5_unk_7fbf4 $atom:id3 $atom:id4 $atom:id7 + $angle:id6 @angle:type6_unk_7fbf4 $atom:id3 $atom:id4 $atom:id8 + $angle:id7 @angle:type7_unk_7fbf4 $atom:id4 $atom:id5 $atom:id9 + $angle:id8 @angle:type8_unk_7fbf4 $atom:id4 $atom:id5 $atom:id10 + $angle:id9 @angle:type9_unk_7fbf4 $atom:id2 $atom:id6 $atom:id11 + $angle:id10 @angle:type10_unk_7fbf4 $atom:id2 $atom:id6 $atom:id12 + $angle:id11 @angle:type11_unk_7fbf4 $atom:id11 $atom:id6 $atom:id12 + $angle:id12 @angle:type12_unk_7fbf4 $atom:id5 $atom:id4 $atom:id7 + $angle:id13 @angle:type13_unk_7fbf4 $atom:id4 $atom:id5 $atom:id6 + $angle:id14 @angle:type14_unk_7fbf4 $atom:id6 $atom:id5 $atom:id10 + $angle:id15 @angle:type15_unk_7fbf4 $atom:id5 $atom:id6 $atom:id12 + $angle:id16 @angle:type16_unk_7fbf4 $atom:id5 $atom:id4 $atom:id8 + $angle:id17 @angle:type17_unk_7fbf4 $atom:id9 $atom:id5 $atom:id10 + $angle:id18 @angle:type18_unk_7fbf4 $atom:id7 $atom:id4 $atom:id8 + $angle:id19 @angle:type19_unk_7fbf4 $atom:id3 $atom:id2 $atom:id6 + $angle:id20 @angle:type20_unk_7fbf4 $atom:id6 $atom:id5 $atom:id9 + $angle:id21 @angle:type21_unk_7fbf4 $atom:id5 $atom:id6 $atom:id11 + $angle:id22 @angle:type22_unk_7fbf4 $atom:id2 $atom:id6 $atom:id5 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_7fbf4 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_7fbf4 $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_7fbf4 $atom:id12 $atom:id6 $atom:id2 $atom:id1 + $dihedral:id4 @dihedral:type4_unk_7fbf4 $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id5 @dihedral:type5_unk_7fbf4 $atom:id11 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id6 @dihedral:type6_unk_7fbf4 $atom:id11 $atom:id6 $atom:id5 $atom:id9 + $dihedral:id7 @dihedral:type7_unk_7fbf4 $atom:id8 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id8 @dihedral:type8_unk_7fbf4 $atom:id6 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id9 @dihedral:type9_unk_7fbf4 $atom:id4 $atom:id5 $atom:id6 $atom:id2 + $dihedral:id10 @dihedral:type10_unk_7fbf4 $atom:id8 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id11 @dihedral:type11_unk_7fbf4 $atom:id9 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id12 @dihedral:type12_unk_7fbf4 $atom:id10 $atom:id5 $atom:id6 $atom:id2 + $dihedral:id13 @dihedral:type13_unk_7fbf4 $atom:id12 $atom:id6 $atom:id5 $atom:id10 + $dihedral:id14 @dihedral:type14_unk_7fbf4 $atom:id11 $atom:id6 $atom:id2 $atom:id3 + $dihedral:id15 @dihedral:type15_unk_7fbf4 $atom:id12 $atom:id6 $atom:id2 $atom:id3 + $dihedral:id16 @dihedral:type16_unk_7fbf4 $atom:id11 $atom:id6 $atom:id5 $atom:id10 + $dihedral:id17 @dihedral:type17_unk_7fbf4 $atom:id12 $atom:id6 $atom:id5 $atom:id9 + $dihedral:id18 @dihedral:type18_unk_7fbf4 $atom:id10 $atom:id5 $atom:id4 $atom:id8 + $dihedral:id19 @dihedral:type19_unk_7fbf4 $atom:id11 $atom:id6 $atom:id2 $atom:id1 + $dihedral:id20 @dihedral:type20_unk_7fbf4 $atom:id9 $atom:id5 $atom:id6 $atom:id2 + $dihedral:id21 @dihedral:type21_unk_7fbf4 $atom:id7 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id22 @dihedral:type22_unk_7fbf4 $atom:id9 $atom:id5 $atom:id4 $atom:id7 + $dihedral:id23 @dihedral:type23_unk_7fbf4 $atom:id5 $atom:id6 $atom:id2 $atom:id1 + $dihedral:id24 @dihedral:type24_unk_7fbf4 $atom:id7 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id25 @dihedral:type25_unk_7fbf4 $atom:id5 $atom:id6 $atom:id2 $atom:id3 + $dihedral:id26 @dihedral:type26_unk_7fbf4 $atom:id12 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id27 @dihedral:type27_unk_7fbf4 $atom:id10 $atom:id5 $atom:id4 $atom:id7 + $dihedral:id28 @dihedral:type28_unk_7fbf4 $atom:id9 $atom:id5 $atom:id4 $atom:id8 + $dihedral:id29 @dihedral:type29_unk_7fbf4 $atom:id10 $atom:id5 $atom:id4 $atom:id3 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_7fbf4 $atom:id2 $atom:id1 $atom:id3 $atom:id6 + $improper:id2 @improper:type2_unk_7fbf4 $atom:id4 $atom:id3 $atom:id5 $atom:id7 + $improper:id3 @improper:type3_unk_7fbf4 $atom:id4 $atom:id3 $atom:id5 $atom:id8 + $improper:id4 @improper:type4_unk_7fbf4 $atom:id5 $atom:id9 $atom:id4 $atom:id6 + $improper:id5 @improper:type5_unk_7fbf4 $atom:id5 $atom:id10 $atom:id4 $atom:id6 + $improper:id6 @improper:type6_unk_7fbf4 $atom:id6 $atom:id2 $atom:id11 $atom:id5 + $improper:id7 @improper:type7_unk_7fbf4 $atom:id6 $atom:id2 $atom:id12 $atom:id5 + } +} # end of "C4H6O2 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C4H6O2.pdb b/electrolytes/ff/C4H6O2.pdb new file mode 100644 index 0000000..b4fc8e9 --- /dev/null +++ b/electrolytes/ff/C4H6O2.pdb @@ -0,0 +1,27 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 O00 UNK 1 0.999 1.000 0.000 +ATOM 2 C01 UNK 1 -0.223 1.000 0.000 +ATOM 3 O02 UNK 1 -0.985 1.000 1.126 +ATOM 4 C03 UNK 1 -2.360 0.865 0.783 +ATOM 5 C04 UNK 1 -2.472 1.162 -0.691 +ATOM 6 C05 UNK 1 -1.077 0.998 -1.228 +ATOM 7 H06 UNK 1 -2.948 1.572 1.379 +ATOM 8 H07 UNK 1 -2.682 -0.152 1.025 +ATOM 9 H08 UNK 1 -2.810 2.193 -0.842 +ATOM 10 H09 UNK 1 -3.194 0.507 -1.189 +ATOM 11 H0A UNK 1 -0.806 1.835 -1.876 +ATOM 12 H0B UNK 1 -0.958 0.046 -1.753 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 2 6 +CONECT 4 7 +CONECT 4 8 +CONECT 5 9 +CONECT 5 10 +CONECT 6 11 +CONECT 6 12 +CONECT 5 6 +END \ No newline at end of file diff --git a/electrolytes/ff/C4H6O3.lt b/electrolytes/ff/C4H6O3.lt new file mode 100644 index 0000000..c3c36aa --- /dev/null +++ b/electrolytes/ff/C4H6O3.lt @@ -0,0 +1,211 @@ +C4H6O3 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_00eef @atom:type1_c_unk_00eef 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_00eef @atom:type2_c_unk_00eef 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_00eef @atom:type3_c_unk_00eef 0.066 3.5000000 + pair_coeff @atom:type4_o_unk_00eef @atom:type4_o_unk_00eef 0.140 2.9000000 + pair_coeff @atom:type5_c_unk_00eef @atom:type5_c_unk_00eef 0.070 3.5500000 + pair_coeff @atom:type6_o_unk_00eef @atom:type6_o_unk_00eef 0.210 2.9600000 + pair_coeff @atom:type7_o_unk_00eef @atom:type7_o_unk_00eef 0.140 2.9000000 + pair_coeff @atom:type8_h_unk_00eef @atom:type8_h_unk_00eef 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_00eef @atom:type9_h_unk_00eef 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_00eef @atom:type10_h_unk_00eef 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_00eef @atom:type11_h_unk_00eef 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_00eef @atom:type12_h_unk_00eef 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_00eef @atom:type13_h_unk_00eef 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_00eef 268.0000 1.5290 + bond_coeff @bond:type2_unk_00eef 268.0000 1.5290 + bond_coeff @bond:type3_unk_00eef 320.0000 1.4100 + bond_coeff @bond:type4_unk_00eef 214.0000 1.3270 + bond_coeff @bond:type5_unk_00eef 570.0000 1.2290 + bond_coeff @bond:type6_unk_00eef 320.0000 1.4100 + bond_coeff @bond:type7_unk_00eef 340.0000 1.0900 + bond_coeff @bond:type8_unk_00eef 340.0000 1.0900 + bond_coeff @bond:type9_unk_00eef 340.0000 1.0900 + bond_coeff @bond:type10_unk_00eef 340.0000 1.0900 + bond_coeff @bond:type11_unk_00eef 340.0000 1.0900 + bond_coeff @bond:type12_unk_00eef 340.0000 1.0900 + bond_coeff @bond:type13_unk_00eef 214.0000 1.3270 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_00eef 58.350 112.700 + angle_coeff @angle:type2_unk_00eef 50.000 109.500 + angle_coeff @angle:type3_unk_00eef 83.000 116.900 + angle_coeff @angle:type4_unk_00eef 83.000 123.400 + angle_coeff @angle:type5_unk_00eef 50.000 109.500 + angle_coeff @angle:type6_unk_00eef 37.500 110.700 + angle_coeff @angle:type7_unk_00eef 37.500 110.700 + angle_coeff @angle:type8_unk_00eef 37.500 110.700 + angle_coeff @angle:type9_unk_00eef 37.500 110.700 + angle_coeff @angle:type10_unk_00eef 37.500 110.700 + angle_coeff @angle:type11_unk_00eef 37.500 110.700 + angle_coeff @angle:type12_unk_00eef 35.000 109.500 + angle_coeff @angle:type13_unk_00eef 37.500 110.700 + angle_coeff @angle:type14_unk_00eef 69.900 118.180 + angle_coeff @angle:type15_unk_00eef 33.000 107.800 + angle_coeff @angle:type16_unk_00eef 83.000 116.900 + angle_coeff @angle:type17_unk_00eef 33.000 107.800 + angle_coeff @angle:type18_unk_00eef 83.000 123.400 + angle_coeff @angle:type19_unk_00eef 33.000 107.800 + angle_coeff @angle:type20_unk_00eef 33.000 107.800 + angle_coeff @angle:type21_unk_00eef 35.000 109.500 + angle_coeff @angle:type22_unk_00eef 50.000 109.500 + angle_coeff @angle:type23_unk_00eef 35.000 109.500 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_00eef opls 1.711 -0.500 0.663 0.000 + dihedral_coeff @dihedral:type2_unk_00eef opls -1.220 -0.126 0.422 0.000 + dihedral_coeff @dihedral:type3_unk_00eef opls 0.000 5.124 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_00eef opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type5_unk_00eef opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type6_unk_00eef opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type7_unk_00eef opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type8_unk_00eef opls 4.669 5.124 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_00eef opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_00eef opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type11_unk_00eef opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type12_unk_00eef opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type13_unk_00eef opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_00eef opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type15_unk_00eef opls -1.220 -0.126 0.422 0.000 + dihedral_coeff @dihedral:type16_unk_00eef opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type17_unk_00eef opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type18_unk_00eef opls 4.669 5.124 0.000 0.000 + dihedral_coeff @dihedral:type19_unk_00eef opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type20_unk_00eef opls -1.220 -0.126 0.422 0.000 + dihedral_coeff @dihedral:type21_unk_00eef opls -0.550 0.000 0.000 0.000 + dihedral_coeff @dihedral:type22_unk_00eef opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type23_unk_00eef opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type24_unk_00eef opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type25_unk_00eef opls 0.000 5.124 0.000 0.000 + dihedral_coeff @dihedral:type26_unk_00eef opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type27_unk_00eef opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type28_unk_00eef opls 0.000 0.000 0.300 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_00eef 0.000 -1 2 + improper_coeff @improper:type2_unk_00eef 0.000 -1 2 + improper_coeff @improper:type3_unk_00eef 0.000 -1 2 + improper_coeff @improper:type4_unk_00eef 0.000 -1 2 + improper_coeff @improper:type5_unk_00eef 0.000 -1 2 + improper_coeff @improper:type6_unk_00eef 0.000 -1 2 + improper_coeff @improper:type7_unk_00eef 10.500 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_00eef 12.011 + @atom:type2_c_unk_00eef 12.011 + @atom:type3_c_unk_00eef 12.011 + @atom:type4_o_unk_00eef 15.999 + @atom:type5_c_unk_00eef 12.011 + @atom:type6_o_unk_00eef 15.999 + @atom:type7_o_unk_00eef 15.999 + @atom:type8_h_unk_00eef 1.008 + @atom:type9_h_unk_00eef 1.008 + @atom:type10_h_unk_00eef 1.008 + @atom:type11_h_unk_00eef 1.008 + @atom:type12_h_unk_00eef 1.008 + @atom:type13_h_unk_00eef 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_00eef -0.24730000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_00eef 0.02100000 -0.515 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_00eef -0.04130000 -1.115 1.00000 1.37355 + $atom:id4 $mol:m1 @atom:type4_o_unk_00eef -0.32550000 -2.365 1.63208 1.16050 + $atom:id5 $mol:m1 @atom:type5_c_unk_00eef 0.55800000 -2.204 2.45099 0.07744 + $atom:id6 $mol:m1 @atom:type6_o_unk_00eef -0.37070000 -3.012 3.29142 -0.27723 + $atom:id7 $mol:m1 @atom:type7_o_unk_00eef -0.32410000 -1.018 2.20657 -0.55079 + $atom:id8 $mol:m1 @atom:type8_h_unk_00eef 0.10940000 1.395 0.09178 0.46457 + $atom:id9 $mol:m1 @atom:type9_h_unk_00eef 0.10940000 1.395 1.87149 0.53388 + $atom:id10 $mol:m1 @atom:type10_h_unk_00eef 0.10940000 1.378 1.06320 -1.02594 + $atom:id11 $mol:m1 @atom:type11_h_unk_00eef 0.13060000 -0.892 0.16632 -0.60491 + $atom:id12 $mol:m1 @atom:type12_h_unk_00eef 0.13550000 -0.546 1.59118 2.09953 + $atom:id13 $mol:m1 @atom:type13_h_unk_00eef 0.13550000 -1.256 -0.01116 1.76585 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_00eef $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_00eef $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_00eef $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_00eef $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_00eef $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_00eef $atom:id7 $atom:id2 + $bond:id7 @bond:type7_unk_00eef $atom:id8 $atom:id1 + $bond:id8 @bond:type8_unk_00eef $atom:id9 $atom:id1 + $bond:id9 @bond:type9_unk_00eef $atom:id10 $atom:id1 + $bond:id10 @bond:type10_unk_00eef $atom:id11 $atom:id2 + $bond:id11 @bond:type11_unk_00eef $atom:id12 $atom:id3 + $bond:id12 @bond:type12_unk_00eef $atom:id13 $atom:id3 + $bond:id13 @bond:type13_unk_00eef $atom:id7 $atom:id5 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_00eef $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_00eef $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_00eef $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_00eef $atom:id4 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_00eef $atom:id1 $atom:id2 $atom:id7 + $angle:id6 @angle:type6_unk_00eef $atom:id2 $atom:id1 $atom:id8 + $angle:id7 @angle:type7_unk_00eef $atom:id2 $atom:id1 $atom:id9 + $angle:id8 @angle:type8_unk_00eef $atom:id2 $atom:id1 $atom:id10 + $angle:id9 @angle:type9_unk_00eef $atom:id1 $atom:id2 $atom:id11 + $angle:id10 @angle:type10_unk_00eef $atom:id2 $atom:id3 $atom:id12 + $angle:id11 @angle:type11_unk_00eef $atom:id2 $atom:id3 $atom:id13 + $angle:id12 @angle:type12_unk_00eef $atom:id7 $atom:id2 $atom:id11 + $angle:id13 @angle:type13_unk_00eef $atom:id3 $atom:id2 $atom:id11 + $angle:id14 @angle:type14_unk_00eef $atom:id4 $atom:id5 $atom:id7 + $angle:id15 @angle:type15_unk_00eef $atom:id8 $atom:id1 $atom:id9 + $angle:id16 @angle:type16_unk_00eef $atom:id2 $atom:id7 $atom:id5 + $angle:id17 @angle:type17_unk_00eef $atom:id12 $atom:id3 $atom:id13 + $angle:id18 @angle:type18_unk_00eef $atom:id6 $atom:id5 $atom:id7 + $angle:id19 @angle:type19_unk_00eef $atom:id8 $atom:id1 $atom:id10 + $angle:id20 @angle:type20_unk_00eef $atom:id9 $atom:id1 $atom:id10 + $angle:id21 @angle:type21_unk_00eef $atom:id4 $atom:id3 $atom:id12 + $angle:id22 @angle:type22_unk_00eef $atom:id3 $atom:id2 $atom:id7 + $angle:id23 @angle:type23_unk_00eef $atom:id4 $atom:id3 $atom:id13 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_00eef $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_00eef $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_00eef $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_00eef $atom:id8 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id5 @dihedral:type5_unk_00eef $atom:id12 $atom:id3 $atom:id2 $atom:id7 + $dihedral:id6 @dihedral:type6_unk_00eef $atom:id13 $atom:id3 $atom:id2 $atom:id7 + $dihedral:id7 @dihedral:type7_unk_00eef $atom:id9 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_00eef $atom:id7 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id9 @dihedral:type9_unk_00eef $atom:id12 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id10 @dihedral:type10_unk_00eef $atom:id11 $atom:id2 $atom:id7 $atom:id5 + $dihedral:id11 @dihedral:type11_unk_00eef $atom:id13 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id12 @dihedral:type12_unk_00eef $atom:id12 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id13 @dihedral:type13_unk_00eef $atom:id13 $atom:id3 $atom:id2 $atom:id11 + $dihedral:id14 @dihedral:type14_unk_00eef $atom:id10 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id15 @dihedral:type15_unk_00eef $atom:id5 $atom:id7 $atom:id2 $atom:id1 + $dihedral:id16 @dihedral:type16_unk_00eef $atom:id9 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id17 @dihedral:type17_unk_00eef $atom:id11 $atom:id2 $atom:id1 $atom:id8 + $dihedral:id18 @dihedral:type18_unk_00eef $atom:id4 $atom:id5 $atom:id7 $atom:id2 + $dihedral:id19 @dihedral:type19_unk_00eef $atom:id8 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id20 @dihedral:type20_unk_00eef $atom:id5 $atom:id7 $atom:id2 $atom:id3 + $dihedral:id21 @dihedral:type21_unk_00eef $atom:id7 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id22 @dihedral:type22_unk_00eef $atom:id12 $atom:id3 $atom:id2 $atom:id11 + $dihedral:id23 @dihedral:type23_unk_00eef $atom:id11 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id24 @dihedral:type24_unk_00eef $atom:id13 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id25 @dihedral:type25_unk_00eef $atom:id6 $atom:id5 $atom:id7 $atom:id2 + $dihedral:id26 @dihedral:type26_unk_00eef $atom:id11 $atom:id2 $atom:id1 $atom:id9 + $dihedral:id27 @dihedral:type27_unk_00eef $atom:id10 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id28 @dihedral:type28_unk_00eef $atom:id11 $atom:id2 $atom:id1 $atom:id10 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_00eef $atom:id2 $atom:id1 $atom:id3 $atom:id7 + $improper:id2 @improper:type2_unk_00eef $atom:id1 $atom:id9 $atom:id8 $atom:id2 + $improper:id3 @improper:type3_unk_00eef $atom:id1 $atom:id10 $atom:id8 $atom:id2 + $improper:id4 @improper:type4_unk_00eef $atom:id2 $atom:id1 $atom:id11 $atom:id3 + $improper:id5 @improper:type5_unk_00eef $atom:id3 $atom:id4 $atom:id2 $atom:id12 + $improper:id6 @improper:type6_unk_00eef $atom:id3 $atom:id2 $atom:id4 $atom:id13 + $improper:id7 @improper:type7_unk_00eef $atom:id5 $atom:id4 $atom:id6 $atom:id7 + } +} # end of "C4H6O3 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C4H6O3.pdb b/electrolytes/ff/C4H6O3.pdb new file mode 100644 index 0000000..c2d670d --- /dev/null +++ b/electrolytes/ff/C4H6O3.pdb @@ -0,0 +1,29 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.515 1.000 0.000 +ATOM 3 C02 UNK 1 -1.115 1.000 1.374 +ATOM 4 O03 UNK 1 -2.365 1.632 1.161 +ATOM 5 C04 UNK 1 -2.204 2.451 0.077 +ATOM 6 O05 UNK 1 -3.012 3.291 -0.277 +ATOM 7 O06 UNK 1 -1.018 2.207 -0.551 +ATOM 8 H07 UNK 1 1.395 0.092 0.465 +ATOM 9 H08 UNK 1 1.395 1.871 0.534 +ATOM 10 H09 UNK 1 1.378 1.063 -1.026 +ATOM 11 H0A UNK 1 -0.892 0.166 -0.605 +ATOM 12 H0B UNK 1 -0.546 1.591 2.100 +ATOM 13 H0C UNK 1 -1.256 -0.011 1.766 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 5 6 +CONECT 2 7 +CONECT 1 8 +CONECT 1 9 +CONECT 1 10 +CONECT 2 11 +CONECT 3 12 +CONECT 3 13 +CONECT 5 7 +END \ No newline at end of file diff --git a/electrolytes/ff/C4H7N.lt b/electrolytes/ff/C4H7N.lt new file mode 100644 index 0000000..65146fe --- /dev/null +++ b/electrolytes/ff/C4H7N.lt @@ -0,0 +1,180 @@ +C4H7N inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_8f16c @atom:type1_c_unk_8f16c 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_8f16c @atom:type2_c_unk_8f16c 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_8f16c @atom:type3_c_unk_8f16c 0.066 3.5000000 + pair_coeff @atom:type4_c_unk_8f16c @atom:type4_c_unk_8f16c 0.066 3.3000000 + pair_coeff @atom:type5_n_unk_8f16c @atom:type5_n_unk_8f16c 0.170 3.2000000 + pair_coeff @atom:type6_h_unk_8f16c @atom:type6_h_unk_8f16c 0.030 2.5000000 + pair_coeff @atom:type7_h_unk_8f16c @atom:type7_h_unk_8f16c 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_8f16c @atom:type8_h_unk_8f16c 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_8f16c @atom:type9_h_unk_8f16c 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_8f16c @atom:type10_h_unk_8f16c 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_8f16c @atom:type11_h_unk_8f16c 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_8f16c @atom:type12_h_unk_8f16c 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_8f16c 268.0000 1.5290 + bond_coeff @bond:type2_unk_8f16c 268.0000 1.5290 + bond_coeff @bond:type3_unk_8f16c 390.0000 1.4700 + bond_coeff @bond:type4_unk_8f16c 650.0000 1.1570 + bond_coeff @bond:type5_unk_8f16c 340.0000 1.0900 + bond_coeff @bond:type6_unk_8f16c 340.0000 1.0900 + bond_coeff @bond:type7_unk_8f16c 340.0000 1.0900 + bond_coeff @bond:type8_unk_8f16c 340.0000 1.0900 + bond_coeff @bond:type9_unk_8f16c 340.0000 1.0900 + bond_coeff @bond:type10_unk_8f16c 340.0000 1.0900 + bond_coeff @bond:type11_unk_8f16c 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_8f16c 58.350 112.700 + angle_coeff @angle:type2_unk_8f16c 58.350 112.700 + angle_coeff @angle:type3_unk_8f16c 150.000 180.000 + angle_coeff @angle:type4_unk_8f16c 37.500 110.700 + angle_coeff @angle:type5_unk_8f16c 37.500 110.700 + angle_coeff @angle:type6_unk_8f16c 37.500 110.700 + angle_coeff @angle:type7_unk_8f16c 37.500 110.700 + angle_coeff @angle:type8_unk_8f16c 37.500 110.700 + angle_coeff @angle:type9_unk_8f16c 37.500 110.700 + angle_coeff @angle:type10_unk_8f16c 37.500 110.700 + angle_coeff @angle:type11_unk_8f16c 33.000 107.800 + angle_coeff @angle:type12_unk_8f16c 33.000 107.800 + angle_coeff @angle:type13_unk_8f16c 35.000 108.500 + angle_coeff @angle:type14_unk_8f16c 33.000 107.800 + angle_coeff @angle:type15_unk_8f16c 33.000 107.800 + angle_coeff @angle:type16_unk_8f16c 33.000 107.800 + angle_coeff @angle:type17_unk_8f16c 35.000 108.500 + angle_coeff @angle:type18_unk_8f16c 37.500 110.700 + angle_coeff @angle:type19_unk_8f16c 37.500 110.700 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_8f16c opls 0.000 -0.650 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_8f16c opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_8f16c opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type4_unk_8f16c opls 0.000 0.000 0.366 0.000 + dihedral_coeff @dihedral:type5_unk_8f16c opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_8f16c opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type7_unk_8f16c opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type8_unk_8f16c opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type9_unk_8f16c opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_8f16c opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_8f16c opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type12_unk_8f16c opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type13_unk_8f16c opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_8f16c opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type15_unk_8f16c opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type16_unk_8f16c opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type17_unk_8f16c opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type18_unk_8f16c opls 0.000 0.000 0.366 0.000 + dihedral_coeff @dihedral:type19_unk_8f16c opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type20_unk_8f16c opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type21_unk_8f16c opls 0.000 0.000 0.300 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_8f16c 0.000 -1 2 + improper_coeff @improper:type2_unk_8f16c 0.000 -1 2 + improper_coeff @improper:type3_unk_8f16c 0.000 -1 2 + improper_coeff @improper:type4_unk_8f16c 0.000 -1 2 + improper_coeff @improper:type5_unk_8f16c 0.000 -1 2 + improper_coeff @improper:type6_unk_8f16c 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_8f16c 12.011 + @atom:type2_c_unk_8f16c 12.011 + @atom:type3_c_unk_8f16c 12.011 + @atom:type4_c_unk_8f16c 12.011 + @atom:type5_n_unk_8f16c 14.007 + @atom:type6_h_unk_8f16c 1.008 + @atom:type7_h_unk_8f16c 1.008 + @atom:type8_h_unk_8f16c 1.008 + @atom:type9_h_unk_8f16c 1.008 + @atom:type10_h_unk_8f16c 1.008 + @atom:type11_h_unk_8f16c 1.008 + @atom:type12_h_unk_8f16c 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_8f16c -0.24140000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_8f16c -0.18220000 -0.520 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_8f16c -0.03810000 -1.077 1.00000 1.42011 + $atom:id4 $mol:m1 @atom:type4_c_unk_8f16c 0.09750000 -2.597 1.00180 1.39407 + $atom:id5 $mol:m1 @atom:type5_n_unk_8f16c -0.36390000 -3.858 1.00252 1.37387 + $atom:id6 $mol:m1 @atom:type6_h_unk_8f16c 0.08800000 1.378 0.99870 -1.02723 + $atom:id7 $mol:m1 @atom:type7_h_unk_8f16c 0.08800000 1.391 0.11245 0.50748 + $atom:id8 $mol:m1 @atom:type8_h_unk_8f16c 0.08800000 1.391 1.88892 0.50529 + $atom:id9 $mol:m1 @atom:type9_h_unk_8f16c 0.10460000 -0.881 0.11928 -0.54509 + $atom:id10 $mol:m1 @atom:type10_h_unk_8f16c 0.10460000 -0.880 1.88102 -0.54528 + $atom:id11 $mol:m1 @atom:type11_h_unk_8f16c 0.12740000 -0.733 1.88540 1.96630 + $atom:id12 $mol:m1 @atom:type12_h_unk_8f16c 0.12740000 -0.735 0.11322 1.96552 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_8f16c $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_8f16c $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_8f16c $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_8f16c $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_8f16c $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_8f16c $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_8f16c $atom:id8 $atom:id1 + $bond:id8 @bond:type8_unk_8f16c $atom:id9 $atom:id2 + $bond:id9 @bond:type9_unk_8f16c $atom:id10 $atom:id2 + $bond:id10 @bond:type10_unk_8f16c $atom:id11 $atom:id3 + $bond:id11 @bond:type11_unk_8f16c $atom:id12 $atom:id3 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_8f16c $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_8f16c $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_8f16c $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_8f16c $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_8f16c $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_8f16c $atom:id2 $atom:id1 $atom:id8 + $angle:id7 @angle:type7_unk_8f16c $atom:id1 $atom:id2 $atom:id9 + $angle:id8 @angle:type8_unk_8f16c $atom:id1 $atom:id2 $atom:id10 + $angle:id9 @angle:type9_unk_8f16c $atom:id2 $atom:id3 $atom:id11 + $angle:id10 @angle:type10_unk_8f16c $atom:id2 $atom:id3 $atom:id12 + $angle:id11 @angle:type11_unk_8f16c $atom:id11 $atom:id3 $atom:id12 + $angle:id12 @angle:type12_unk_8f16c $atom:id6 $atom:id1 $atom:id7 + $angle:id13 @angle:type13_unk_8f16c $atom:id4 $atom:id3 $atom:id11 + $angle:id14 @angle:type14_unk_8f16c $atom:id6 $atom:id1 $atom:id8 + $angle:id15 @angle:type15_unk_8f16c $atom:id9 $atom:id2 $atom:id10 + $angle:id16 @angle:type16_unk_8f16c $atom:id7 $atom:id1 $atom:id8 + $angle:id17 @angle:type17_unk_8f16c $atom:id4 $atom:id3 $atom:id12 + $angle:id18 @angle:type18_unk_8f16c $atom:id3 $atom:id2 $atom:id9 + $angle:id19 @angle:type19_unk_8f16c $atom:id3 $atom:id2 $atom:id10 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_8f16c $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_8f16c $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_8f16c $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_8f16c $atom:id9 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id5 @dihedral:type5_unk_8f16c $atom:id12 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id6 @dihedral:type6_unk_8f16c $atom:id11 $atom:id3 $atom:id2 $atom:id9 + $dihedral:id7 @dihedral:type7_unk_8f16c $atom:id11 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id8 @dihedral:type8_unk_8f16c $atom:id12 $atom:id3 $atom:id2 $atom:id9 + $dihedral:id9 @dihedral:type9_unk_8f16c $atom:id10 $atom:id2 $atom:id1 $atom:id8 + $dihedral:id10 @dihedral:type10_unk_8f16c $atom:id12 $atom:id3 $atom:id2 $atom:id10 + $dihedral:id11 @dihedral:type11_unk_8f16c $atom:id11 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id12 @dihedral:type12_unk_8f16c $atom:id8 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id13 @dihedral:type13_unk_8f16c $atom:id10 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id14 @dihedral:type14_unk_8f16c $atom:id9 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id15 @dihedral:type15_unk_8f16c $atom:id11 $atom:id3 $atom:id2 $atom:id10 + $dihedral:id16 @dihedral:type16_unk_8f16c $atom:id10 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id17 @dihedral:type17_unk_8f16c $atom:id12 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id18 @dihedral:type18_unk_8f16c $atom:id10 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id19 @dihedral:type19_unk_8f16c $atom:id9 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id20 @dihedral:type20_unk_8f16c $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id21 @dihedral:type21_unk_8f16c $atom:id9 $atom:id2 $atom:id1 $atom:id8 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_8f16c $atom:id1 $atom:id2 $atom:id6 $atom:id7 + $improper:id2 @improper:type2_unk_8f16c $atom:id1 $atom:id2 $atom:id6 $atom:id8 + $improper:id3 @improper:type3_unk_8f16c $atom:id2 $atom:id9 $atom:id3 $atom:id1 + $improper:id4 @improper:type4_unk_8f16c $atom:id2 $atom:id1 $atom:id10 $atom:id3 + $improper:id5 @improper:type5_unk_8f16c $atom:id3 $atom:id2 $atom:id11 $atom:id4 + $improper:id6 @improper:type6_unk_8f16c $atom:id3 $atom:id4 $atom:id2 $atom:id12 + } +} # end of "C4H7N inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C4H7N.pdb b/electrolytes/ff/C4H7N.pdb new file mode 100644 index 0000000..e8f83b1 --- /dev/null +++ b/electrolytes/ff/C4H7N.pdb @@ -0,0 +1,26 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.520 1.000 0.000 +ATOM 3 C02 UNK 1 -1.077 1.000 1.420 +ATOM 4 C03 UNK 1 -2.597 1.002 1.394 +ATOM 5 N04 UNK 1 -3.858 1.003 1.374 +ATOM 6 H05 UNK 1 1.378 0.999 -1.027 +ATOM 7 H06 UNK 1 1.391 0.112 0.507 +ATOM 8 H07 UNK 1 1.391 1.889 0.505 +ATOM 9 H08 UNK 1 -0.881 0.119 -0.545 +ATOM 10 H09 UNK 1 -0.880 1.881 -0.545 +ATOM 11 H0A UNK 1 -0.733 1.885 1.966 +ATOM 12 H0B UNK 1 -0.735 0.113 1.966 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 1 6 +CONECT 1 7 +CONECT 1 8 +CONECT 2 9 +CONECT 2 10 +CONECT 3 11 +CONECT 3 12 +END \ No newline at end of file diff --git a/electrolytes/ff/C4H8O.lt b/electrolytes/ff/C4H8O.lt new file mode 100644 index 0000000..f593f95 --- /dev/null +++ b/electrolytes/ff/C4H8O.lt @@ -0,0 +1,227 @@ +C4H8O inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_a6596 @atom:type1_c_unk_a6596 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_a6596 @atom:type2_c_unk_a6596 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_a6596 @atom:type3_c_unk_a6596 0.066 3.5000000 + pair_coeff @atom:type4_o_unk_a6596 @atom:type4_o_unk_a6596 0.140 2.9000000 + pair_coeff @atom:type5_c_unk_a6596 @atom:type5_c_unk_a6596 0.066 3.5000000 + pair_coeff @atom:type6_h_unk_a6596 @atom:type6_h_unk_a6596 0.030 2.5000000 + pair_coeff @atom:type7_h_unk_a6596 @atom:type7_h_unk_a6596 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_a6596 @atom:type8_h_unk_a6596 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_a6596 @atom:type9_h_unk_a6596 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_a6596 @atom:type10_h_unk_a6596 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_a6596 @atom:type11_h_unk_a6596 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_a6596 @atom:type12_h_unk_a6596 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_a6596 @atom:type13_h_unk_a6596 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_a6596 268.0000 1.5290 + bond_coeff @bond:type2_unk_a6596 268.0000 1.5290 + bond_coeff @bond:type3_unk_a6596 320.0000 1.4100 + bond_coeff @bond:type4_unk_a6596 268.0000 1.5290 + bond_coeff @bond:type5_unk_a6596 340.0000 1.0900 + bond_coeff @bond:type6_unk_a6596 340.0000 1.0900 + bond_coeff @bond:type7_unk_a6596 340.0000 1.0900 + bond_coeff @bond:type8_unk_a6596 340.0000 1.0900 + bond_coeff @bond:type9_unk_a6596 340.0000 1.0900 + bond_coeff @bond:type10_unk_a6596 340.0000 1.0900 + bond_coeff @bond:type11_unk_a6596 340.0000 1.0900 + bond_coeff @bond:type12_unk_a6596 340.0000 1.0900 + bond_coeff @bond:type13_unk_a6596 320.0000 1.4100 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_a6596 58.350 112.700 + angle_coeff @angle:type2_unk_a6596 50.000 109.500 + angle_coeff @angle:type3_unk_a6596 58.350 112.700 + angle_coeff @angle:type4_unk_a6596 37.500 110.700 + angle_coeff @angle:type5_unk_a6596 37.500 110.700 + angle_coeff @angle:type6_unk_a6596 37.500 110.700 + angle_coeff @angle:type7_unk_a6596 37.500 110.700 + angle_coeff @angle:type8_unk_a6596 37.500 110.700 + angle_coeff @angle:type9_unk_a6596 37.500 110.700 + angle_coeff @angle:type10_unk_a6596 37.500 110.700 + angle_coeff @angle:type11_unk_a6596 37.500 110.700 + angle_coeff @angle:type12_unk_a6596 35.000 109.500 + angle_coeff @angle:type13_unk_a6596 37.500 110.700 + angle_coeff @angle:type14_unk_a6596 35.000 109.500 + angle_coeff @angle:type15_unk_a6596 50.000 109.500 + angle_coeff @angle:type16_unk_a6596 35.000 109.500 + angle_coeff @angle:type17_unk_a6596 37.500 110.700 + angle_coeff @angle:type18_unk_a6596 33.000 107.800 + angle_coeff @angle:type19_unk_a6596 37.500 110.700 + angle_coeff @angle:type20_unk_a6596 33.000 107.800 + angle_coeff @angle:type21_unk_a6596 35.000 109.500 + angle_coeff @angle:type22_unk_a6596 33.000 107.800 + angle_coeff @angle:type23_unk_a6596 37.500 110.700 + angle_coeff @angle:type24_unk_a6596 33.000 107.800 + angle_coeff @angle:type25_unk_a6596 60.000 109.500 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_a6596 opls 1.711 -0.500 0.663 0.000 + dihedral_coeff @dihedral:type2_unk_a6596 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type3_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type4_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type5_unk_a6596 opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type6_unk_a6596 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type7_unk_a6596 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type8_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type9_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type12_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type13_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type15_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type16_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type17_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type18_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type19_unk_a6596 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type20_unk_a6596 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type21_unk_a6596 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type22_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type23_unk_a6596 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type24_unk_a6596 opls 1.711 -0.500 0.663 0.000 + dihedral_coeff @dihedral:type25_unk_a6596 opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type26_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type27_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type28_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type29_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type30_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type31_unk_a6596 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type32_unk_a6596 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type33_unk_a6596 opls 0.000 0.000 0.760 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_a6596 0.000 -1 2 + improper_coeff @improper:type2_unk_a6596 0.000 -1 2 + improper_coeff @improper:type3_unk_a6596 0.000 -1 2 + improper_coeff @improper:type4_unk_a6596 0.000 -1 2 + improper_coeff @improper:type5_unk_a6596 0.000 -1 2 + improper_coeff @improper:type6_unk_a6596 0.000 -1 2 + improper_coeff @improper:type7_unk_a6596 0.000 -1 2 + improper_coeff @improper:type8_unk_a6596 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_a6596 12.011 + @atom:type2_c_unk_a6596 12.011 + @atom:type3_c_unk_a6596 12.011 + @atom:type4_o_unk_a6596 15.999 + @atom:type5_c_unk_a6596 12.011 + @atom:type6_h_unk_a6596 1.008 + @atom:type7_h_unk_a6596 1.008 + @atom:type8_h_unk_a6596 1.008 + @atom:type9_h_unk_a6596 1.008 + @atom:type10_h_unk_a6596 1.008 + @atom:type11_h_unk_a6596 1.008 + @atom:type12_h_unk_a6596 1.008 + @atom:type13_h_unk_a6596 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_a6596 -0.21970000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_a6596 -0.21970000 -0.507 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_a6596 0.00050000 -0.816 1.00000 1.48101 + $atom:id4 $mol:m1 @atom:type4_o_unk_a6596 -0.38290000 0.242 0.27401 2.12145 + $atom:id5 $mol:m1 @atom:type5_c_unk_a6596 0.00040000 1.314 0.11188 1.18479 + $atom:id6 $mol:m1 @atom:type6_h_unk_a6596 0.10750000 1.370 2.01527 0.18660 + $atom:id7 $mol:m1 @atom:type7_h_unk_a6596 0.10750000 1.441 0.63852 -0.93251 + $atom:id8 $mol:m1 @atom:type8_h_unk_a6596 0.10800000 -0.877 0.07578 -0.45960 + $atom:id9 $mol:m1 @atom:type9_h_unk_a6596 0.10800000 -0.947 1.84959 -0.52859 + $atom:id10 $mol:m1 @atom:type10_h_unk_a6596 0.09790000 -1.778 0.53192 1.71080 + $atom:id11 $mol:m1 @atom:type11_h_unk_a6596 0.09790000 -0.815 2.01772 1.88555 + $atom:id12 $mol:m1 @atom:type12_h_unk_a6596 0.09740000 1.344 -0.94283 0.89156 + $atom:id13 $mol:m1 @atom:type13_h_unk_a6596 0.09740000 2.263 0.37084 1.66312 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_a6596 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_a6596 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_a6596 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_a6596 $atom:id5 $atom:id1 + $bond:id5 @bond:type5_unk_a6596 $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_a6596 $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_a6596 $atom:id8 $atom:id2 + $bond:id8 @bond:type8_unk_a6596 $atom:id9 $atom:id2 + $bond:id9 @bond:type9_unk_a6596 $atom:id10 $atom:id3 + $bond:id10 @bond:type10_unk_a6596 $atom:id11 $atom:id3 + $bond:id11 @bond:type11_unk_a6596 $atom:id12 $atom:id5 + $bond:id12 @bond:type12_unk_a6596 $atom:id13 $atom:id5 + $bond:id13 @bond:type13_unk_a6596 $atom:id5 $atom:id4 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_a6596 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_a6596 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_a6596 $atom:id2 $atom:id1 $atom:id5 + $angle:id4 @angle:type4_unk_a6596 $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_a6596 $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_a6596 $atom:id1 $atom:id2 $atom:id8 + $angle:id7 @angle:type7_unk_a6596 $atom:id1 $atom:id2 $atom:id9 + $angle:id8 @angle:type8_unk_a6596 $atom:id2 $atom:id3 $atom:id10 + $angle:id9 @angle:type9_unk_a6596 $atom:id2 $atom:id3 $atom:id11 + $angle:id10 @angle:type10_unk_a6596 $atom:id1 $atom:id5 $atom:id12 + $angle:id11 @angle:type11_unk_a6596 $atom:id1 $atom:id5 $atom:id13 + $angle:id12 @angle:type12_unk_a6596 $atom:id4 $atom:id3 $atom:id11 + $angle:id13 @angle:type13_unk_a6596 $atom:id5 $atom:id1 $atom:id7 + $angle:id14 @angle:type14_unk_a6596 $atom:id4 $atom:id5 $atom:id13 + $angle:id15 @angle:type15_unk_a6596 $atom:id1 $atom:id5 $atom:id4 + $angle:id16 @angle:type16_unk_a6596 $atom:id4 $atom:id3 $atom:id10 + $angle:id17 @angle:type17_unk_a6596 $atom:id3 $atom:id2 $atom:id8 + $angle:id18 @angle:type18_unk_a6596 $atom:id8 $atom:id2 $atom:id9 + $angle:id19 @angle:type19_unk_a6596 $atom:id5 $atom:id1 $atom:id6 + $angle:id20 @angle:type20_unk_a6596 $atom:id12 $atom:id5 $atom:id13 + $angle:id21 @angle:type21_unk_a6596 $atom:id4 $atom:id5 $atom:id12 + $angle:id22 @angle:type22_unk_a6596 $atom:id10 $atom:id3 $atom:id11 + $angle:id23 @angle:type23_unk_a6596 $atom:id3 $atom:id2 $atom:id9 + $angle:id24 @angle:type24_unk_a6596 $atom:id6 $atom:id1 $atom:id7 + $angle:id25 @angle:type25_unk_a6596 $atom:id3 $atom:id4 $atom:id5 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_a6596 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_a6596 $atom:id5 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id3 @dihedral:type3_unk_a6596 $atom:id10 $atom:id3 $atom:id2 $atom:id9 + $dihedral:id4 @dihedral:type4_unk_a6596 $atom:id11 $atom:id3 $atom:id2 $atom:id8 + $dihedral:id5 @dihedral:type5_unk_a6596 $atom:id3 $atom:id4 $atom:id5 $atom:id1 + $dihedral:id6 @dihedral:type6_unk_a6596 $atom:id7 $atom:id1 $atom:id5 $atom:id4 + $dihedral:id7 @dihedral:type7_unk_a6596 $atom:id8 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id8 @dihedral:type8_unk_a6596 $atom:id11 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id9 @dihedral:type9_unk_a6596 $atom:id9 $atom:id2 $atom:id1 $atom:id5 + $dihedral:id10 @dihedral:type10_unk_a6596 $atom:id13 $atom:id5 $atom:id1 $atom:id7 + $dihedral:id11 @dihedral:type11_unk_a6596 $atom:id8 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id12 @dihedral:type12_unk_a6596 $atom:id13 $atom:id5 $atom:id1 $atom:id6 + $dihedral:id13 @dihedral:type13_unk_a6596 $atom:id12 $atom:id5 $atom:id1 $atom:id7 + $dihedral:id14 @dihedral:type14_unk_a6596 $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id15 @dihedral:type15_unk_a6596 $atom:id12 $atom:id5 $atom:id1 $atom:id6 + $dihedral:id16 @dihedral:type16_unk_a6596 $atom:id13 $atom:id5 $atom:id1 $atom:id2 + $dihedral:id17 @dihedral:type17_unk_a6596 $atom:id12 $atom:id5 $atom:id1 $atom:id2 + $dihedral:id18 @dihedral:type18_unk_a6596 $atom:id11 $atom:id3 $atom:id2 $atom:id9 + $dihedral:id19 @dihedral:type19_unk_a6596 $atom:id11 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id20 @dihedral:type20_unk_a6596 $atom:id12 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id21 @dihedral:type21_unk_a6596 $atom:id9 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id22 @dihedral:type22_unk_a6596 $atom:id10 $atom:id3 $atom:id2 $atom:id8 + $dihedral:id23 @dihedral:type23_unk_a6596 $atom:id6 $atom:id1 $atom:id5 $atom:id4 + $dihedral:id24 @dihedral:type24_unk_a6596 $atom:id4 $atom:id5 $atom:id1 $atom:id2 + $dihedral:id25 @dihedral:type25_unk_a6596 $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id26 @dihedral:type26_unk_a6596 $atom:id9 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id27 @dihedral:type27_unk_a6596 $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id28 @dihedral:type28_unk_a6596 $atom:id8 $atom:id2 $atom:id1 $atom:id5 + $dihedral:id29 @dihedral:type29_unk_a6596 $atom:id9 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id30 @dihedral:type30_unk_a6596 $atom:id8 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id31 @dihedral:type31_unk_a6596 $atom:id10 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id32 @dihedral:type32_unk_a6596 $atom:id10 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id33 @dihedral:type33_unk_a6596 $atom:id13 $atom:id5 $atom:id4 $atom:id3 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_a6596 $atom:id1 $atom:id2 $atom:id5 $atom:id6 + $improper:id2 @improper:type2_unk_a6596 $atom:id1 $atom:id2 $atom:id5 $atom:id7 + $improper:id3 @improper:type3_unk_a6596 $atom:id2 $atom:id1 $atom:id3 $atom:id8 + $improper:id4 @improper:type4_unk_a6596 $atom:id2 $atom:id9 $atom:id3 $atom:id1 + $improper:id5 @improper:type5_unk_a6596 $atom:id3 $atom:id10 $atom:id4 $atom:id2 + $improper:id6 @improper:type6_unk_a6596 $atom:id3 $atom:id2 $atom:id11 $atom:id4 + $improper:id7 @improper:type7_unk_a6596 $atom:id5 $atom:id1 $atom:id4 $atom:id12 + $improper:id8 @improper:type8_unk_a6596 $atom:id5 $atom:id1 $atom:id4 $atom:id13 + } +} # end of "C4H8O inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C4H8O.pdb b/electrolytes/ff/C4H8O.pdb new file mode 100644 index 0000000..f194720 --- /dev/null +++ b/electrolytes/ff/C4H8O.pdb @@ -0,0 +1,29 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.507 1.000 0.000 +ATOM 3 C02 UNK 1 -0.816 1.000 1.481 +ATOM 4 O03 UNK 1 0.242 0.274 2.121 +ATOM 5 C04 UNK 1 1.314 0.112 1.185 +ATOM 6 H05 UNK 1 1.370 2.015 0.187 +ATOM 7 H06 UNK 1 1.441 0.639 -0.933 +ATOM 8 H07 UNK 1 -0.877 0.076 -0.460 +ATOM 9 H08 UNK 1 -0.947 1.850 -0.529 +ATOM 10 H09 UNK 1 -1.778 0.532 1.711 +ATOM 11 H0A UNK 1 -0.815 2.018 1.886 +ATOM 12 H0B UNK 1 1.344 -0.943 0.892 +ATOM 13 H0C UNK 1 2.263 0.371 1.663 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 1 5 +CONECT 1 6 +CONECT 1 7 +CONECT 2 8 +CONECT 2 9 +CONECT 3 10 +CONECT 3 11 +CONECT 5 12 +CONECT 5 13 +CONECT 4 5 +END \ No newline at end of file diff --git a/electrolytes/ff/C4H8O2.lt b/electrolytes/ff/C4H8O2.lt new file mode 100644 index 0000000..7c7dc56 --- /dev/null +++ b/electrolytes/ff/C4H8O2.lt @@ -0,0 +1,196 @@ +C4H8O2 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_o_unk_64bff @atom:type1_o_unk_64bff 0.210 2.9600000 + pair_coeff @atom:type2_c_unk_64bff @atom:type2_c_unk_64bff 0.070 3.5500000 + pair_coeff @atom:type3_o_unk_64bff @atom:type3_o_unk_64bff 0.140 2.9000000 + pair_coeff @atom:type4_c_unk_64bff @atom:type4_c_unk_64bff 0.066 3.5000000 + pair_coeff @atom:type5_c_unk_64bff @atom:type5_c_unk_64bff 0.066 3.5000000 + pair_coeff @atom:type6_c_unk_64bff @atom:type6_c_unk_64bff 0.066 3.5000000 + pair_coeff @atom:type7_h_unk_64bff @atom:type7_h_unk_64bff 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_64bff @atom:type8_h_unk_64bff 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_64bff @atom:type9_h_unk_64bff 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_64bff @atom:type10_h_unk_64bff 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_64bff @atom:type11_h_unk_64bff 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_64bff @atom:type12_h_unk_64bff 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_64bff @atom:type13_h_unk_64bff 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_64bff @atom:type14_h_unk_64bff 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_64bff 570.0000 1.2290 + bond_coeff @bond:type2_unk_64bff 214.0000 1.3270 + bond_coeff @bond:type3_unk_64bff 320.0000 1.4100 + bond_coeff @bond:type4_unk_64bff 268.0000 1.5290 + bond_coeff @bond:type5_unk_64bff 317.0000 1.5220 + bond_coeff @bond:type6_unk_64bff 340.0000 1.0900 + bond_coeff @bond:type7_unk_64bff 340.0000 1.0900 + bond_coeff @bond:type8_unk_64bff 340.0000 1.0900 + bond_coeff @bond:type9_unk_64bff 340.0000 1.0900 + bond_coeff @bond:type10_unk_64bff 340.0000 1.0900 + bond_coeff @bond:type11_unk_64bff 340.0000 1.0900 + bond_coeff @bond:type12_unk_64bff 340.0000 1.0900 + bond_coeff @bond:type13_unk_64bff 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_64bff 83.000 123.400 + angle_coeff @angle:type2_unk_64bff 83.000 116.900 + angle_coeff @angle:type3_unk_64bff 50.000 109.500 + angle_coeff @angle:type4_unk_64bff 80.000 120.400 + angle_coeff @angle:type5_unk_64bff 35.000 109.500 + angle_coeff @angle:type6_unk_64bff 35.000 109.500 + angle_coeff @angle:type7_unk_64bff 37.500 110.700 + angle_coeff @angle:type8_unk_64bff 37.500 110.700 + angle_coeff @angle:type9_unk_64bff 37.500 110.700 + angle_coeff @angle:type10_unk_64bff 35.000 109.500 + angle_coeff @angle:type11_unk_64bff 35.000 109.500 + angle_coeff @angle:type12_unk_64bff 35.000 109.500 + angle_coeff @angle:type13_unk_64bff 33.000 107.800 + angle_coeff @angle:type14_unk_64bff 37.500 110.700 + angle_coeff @angle:type15_unk_64bff 33.000 107.800 + angle_coeff @angle:type16_unk_64bff 33.000 107.800 + angle_coeff @angle:type17_unk_64bff 37.500 110.700 + angle_coeff @angle:type18_unk_64bff 33.000 107.800 + angle_coeff @angle:type19_unk_64bff 33.000 107.800 + angle_coeff @angle:type20_unk_64bff 81.000 111.400 + angle_coeff @angle:type21_unk_64bff 33.000 107.800 + angle_coeff @angle:type22_unk_64bff 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_64bff opls 0.000 5.124 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_64bff opls -1.220 -0.126 0.422 0.000 + dihedral_coeff @dihedral:type3_unk_64bff opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type4_unk_64bff opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type5_unk_64bff opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type6_unk_64bff opls 4.669 5.124 0.000 0.000 + dihedral_coeff @dihedral:type7_unk_64bff opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type8_unk_64bff opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type9_unk_64bff opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_64bff opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type11_unk_64bff opls 0.000 0.000 0.132 0.000 + dihedral_coeff @dihedral:type12_unk_64bff opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type13_unk_64bff opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_64bff opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type15_unk_64bff opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type16_unk_64bff opls 0.000 0.000 0.132 0.000 + dihedral_coeff @dihedral:type17_unk_64bff opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type18_unk_64bff opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type19_unk_64bff opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type20_unk_64bff opls 0.000 0.000 0.132 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_64bff 10.500 -1 2 + improper_coeff @improper:type2_unk_64bff 0.000 -1 2 + improper_coeff @improper:type3_unk_64bff 0.000 -1 2 + improper_coeff @improper:type4_unk_64bff 0.000 -1 2 + improper_coeff @improper:type5_unk_64bff 0.000 -1 2 + improper_coeff @improper:type6_unk_64bff 0.000 -1 2 + improper_coeff @improper:type7_unk_64bff 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_o_unk_64bff 15.999 + @atom:type2_c_unk_64bff 12.011 + @atom:type3_o_unk_64bff 15.999 + @atom:type4_c_unk_64bff 12.011 + @atom:type5_c_unk_64bff 12.011 + @atom:type6_c_unk_64bff 12.011 + @atom:type7_h_unk_64bff 1.008 + @atom:type8_h_unk_64bff 1.008 + @atom:type9_h_unk_64bff 1.008 + @atom:type10_h_unk_64bff 1.008 + @atom:type11_h_unk_64bff 1.008 + @atom:type12_h_unk_64bff 1.008 + @atom:type13_h_unk_64bff 1.008 + @atom:type14_h_unk_64bff 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_o_unk_64bff -0.45090000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_64bff 0.44000000 -0.223 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_64bff -0.36200000 -1.017 1.00000 1.10577 + $atom:id4 $mol:m1 @atom:type4_c_unk_64bff 0.00430000 -0.326 1.00000 2.36390 + $atom:id5 $mol:m1 @atom:type5_c_unk_64bff -0.27580000 0.048 -0.41730 2.75625 + $atom:id6 $mol:m1 @atom:type6_c_unk_64bff -0.26170000 -1.066 0.99844 -1.23746 + $atom:id7 $mol:m1 @atom:type7_h_unk_64bff 0.11430000 -1.015 1.41775 3.10608 + $atom:id8 $mol:m1 @atom:type8_h_unk_64bff 0.11430000 0.553 1.65478 2.33203 + $atom:id9 $mol:m1 @atom:type9_h_unk_64bff 0.09880000 -0.843 -1.05250 2.78944 + $atom:id10 $mol:m1 @atom:type10_h_unk_64bff 0.09880000 0.530 -0.43314 3.73753 + $atom:id11 $mol:m1 @atom:type11_h_unk_64bff 0.09880000 0.729 -0.86151 2.02344 + $atom:id12 $mol:m1 @atom:type12_h_unk_64bff 0.12700000 -0.416 0.95115 -2.11654 + $atom:id13 $mol:m1 @atom:type13_h_unk_64bff 0.12700000 -1.654 1.91810 -1.28527 + $atom:id14 $mol:m1 @atom:type14_h_unk_64bff 0.12700000 -1.717 0.12018 -1.24161 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_64bff $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_64bff $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_64bff $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_64bff $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_64bff $atom:id6 $atom:id2 + $bond:id6 @bond:type6_unk_64bff $atom:id7 $atom:id4 + $bond:id7 @bond:type7_unk_64bff $atom:id8 $atom:id4 + $bond:id8 @bond:type8_unk_64bff $atom:id9 $atom:id5 + $bond:id9 @bond:type9_unk_64bff $atom:id10 $atom:id5 + $bond:id10 @bond:type10_unk_64bff $atom:id11 $atom:id5 + $bond:id11 @bond:type11_unk_64bff $atom:id12 $atom:id6 + $bond:id12 @bond:type12_unk_64bff $atom:id13 $atom:id6 + $bond:id13 @bond:type13_unk_64bff $atom:id14 $atom:id6 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_64bff $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_64bff $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_64bff $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_64bff $atom:id1 $atom:id2 $atom:id6 + $angle:id5 @angle:type5_unk_64bff $atom:id3 $atom:id4 $atom:id7 + $angle:id6 @angle:type6_unk_64bff $atom:id3 $atom:id4 $atom:id8 + $angle:id7 @angle:type7_unk_64bff $atom:id4 $atom:id5 $atom:id9 + $angle:id8 @angle:type8_unk_64bff $atom:id4 $atom:id5 $atom:id10 + $angle:id9 @angle:type9_unk_64bff $atom:id4 $atom:id5 $atom:id11 + $angle:id10 @angle:type10_unk_64bff $atom:id2 $atom:id6 $atom:id12 + $angle:id11 @angle:type11_unk_64bff $atom:id2 $atom:id6 $atom:id13 + $angle:id12 @angle:type12_unk_64bff $atom:id2 $atom:id6 $atom:id14 + $angle:id13 @angle:type13_unk_64bff $atom:id12 $atom:id6 $atom:id13 + $angle:id14 @angle:type14_unk_64bff $atom:id5 $atom:id4 $atom:id7 + $angle:id15 @angle:type15_unk_64bff $atom:id9 $atom:id5 $atom:id11 + $angle:id16 @angle:type16_unk_64bff $atom:id12 $atom:id6 $atom:id14 + $angle:id17 @angle:type17_unk_64bff $atom:id5 $atom:id4 $atom:id8 + $angle:id18 @angle:type18_unk_64bff $atom:id9 $atom:id5 $atom:id10 + $angle:id19 @angle:type19_unk_64bff $atom:id7 $atom:id4 $atom:id8 + $angle:id20 @angle:type20_unk_64bff $atom:id3 $atom:id2 $atom:id6 + $angle:id21 @angle:type21_unk_64bff $atom:id13 $atom:id6 $atom:id14 + $angle:id22 @angle:type22_unk_64bff $atom:id10 $atom:id5 $atom:id11 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_64bff $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_64bff $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_64bff $atom:id9 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_64bff $atom:id12 $atom:id6 $atom:id2 $atom:id1 + $dihedral:id5 @dihedral:type5_unk_64bff $atom:id8 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id6 @dihedral:type6_unk_64bff $atom:id6 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id7 @dihedral:type7_unk_64bff $atom:id7 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id8 @dihedral:type8_unk_64bff $atom:id10 $atom:id5 $atom:id4 $atom:id8 + $dihedral:id9 @dihedral:type9_unk_64bff $atom:id9 $atom:id5 $atom:id4 $atom:id7 + $dihedral:id10 @dihedral:type10_unk_64bff $atom:id13 $atom:id6 $atom:id2 $atom:id1 + $dihedral:id11 @dihedral:type11_unk_64bff $atom:id13 $atom:id6 $atom:id2 $atom:id3 + $dihedral:id12 @dihedral:type12_unk_64bff $atom:id14 $atom:id6 $atom:id2 $atom:id1 + $dihedral:id13 @dihedral:type13_unk_64bff $atom:id11 $atom:id5 $atom:id4 $atom:id8 + $dihedral:id14 @dihedral:type14_unk_64bff $atom:id11 $atom:id5 $atom:id4 $atom:id7 + $dihedral:id15 @dihedral:type15_unk_64bff $atom:id11 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id16 @dihedral:type16_unk_64bff $atom:id12 $atom:id6 $atom:id2 $atom:id3 + $dihedral:id17 @dihedral:type17_unk_64bff $atom:id9 $atom:id5 $atom:id4 $atom:id8 + $dihedral:id18 @dihedral:type18_unk_64bff $atom:id10 $atom:id5 $atom:id4 $atom:id7 + $dihedral:id19 @dihedral:type19_unk_64bff $atom:id10 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id20 @dihedral:type20_unk_64bff $atom:id14 $atom:id6 $atom:id2 $atom:id3 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_64bff $atom:id2 $atom:id1 $atom:id3 $atom:id6 + $improper:id2 @improper:type2_unk_64bff $atom:id4 $atom:id3 $atom:id5 $atom:id7 + $improper:id3 @improper:type3_unk_64bff $atom:id4 $atom:id3 $atom:id5 $atom:id8 + $improper:id4 @improper:type4_unk_64bff $atom:id5 $atom:id9 $atom:id10 $atom:id4 + $improper:id5 @improper:type5_unk_64bff $atom:id5 $atom:id9 $atom:id11 $atom:id4 + $improper:id6 @improper:type6_unk_64bff $atom:id6 $atom:id2 $atom:id12 $atom:id13 + $improper:id7 @improper:type7_unk_64bff $atom:id6 $atom:id2 $atom:id12 $atom:id14 + } +} # end of "C4H8O2 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C4H8O2.pdb b/electrolytes/ff/C4H8O2.pdb new file mode 100644 index 0000000..6526288 --- /dev/null +++ b/electrolytes/ff/C4H8O2.pdb @@ -0,0 +1,30 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 O00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.223 1.000 0.000 +ATOM 3 O02 UNK 1 -1.017 1.000 1.106 +ATOM 4 C03 UNK 1 -0.326 1.000 2.364 +ATOM 5 C04 UNK 1 0.048 -0.417 2.756 +ATOM 6 C05 UNK 1 -1.066 0.998 -1.237 +ATOM 7 H06 UNK 1 -1.015 1.418 3.106 +ATOM 8 H07 UNK 1 0.553 1.655 2.332 +ATOM 9 H08 UNK 1 -0.843 -1.053 2.789 +ATOM 10 H09 UNK 1 0.530 -0.433 3.738 +ATOM 11 H0A UNK 1 0.729 -0.862 2.023 +ATOM 12 H0B UNK 1 -0.416 0.951 -2.117 +ATOM 13 H0C UNK 1 -1.654 1.918 -1.285 +ATOM 14 H0D UNK 1 -1.717 0.120 -1.242 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 2 6 +CONECT 4 7 +CONECT 4 8 +CONECT 5 9 +CONECT 5 10 +CONECT 5 11 +CONECT 6 12 +CONECT 6 13 +CONECT 6 14 +END \ No newline at end of file diff --git a/electrolytes/ff/C4H8O2S.lt b/electrolytes/ff/C4H8O2S.lt new file mode 100644 index 0000000..f86be3f --- /dev/null +++ b/electrolytes/ff/C4H8O2S.lt @@ -0,0 +1,273 @@ +C4H8O2S inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_e77f4 @atom:type1_c_unk_e77f4 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_e77f4 @atom:type2_c_unk_e77f4 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_e77f4 @atom:type3_c_unk_e77f4 0.066 3.5000000 + pair_coeff @atom:type4_s_unk_e77f4 @atom:type4_s_unk_e77f4 0.250 3.5500000 + pair_coeff @atom:type5_o_unk_e77f4 @atom:type5_o_unk_e77f4 0.170 2.9600000 + pair_coeff @atom:type6_o_unk_e77f4 @atom:type6_o_unk_e77f4 0.170 2.9600000 + pair_coeff @atom:type7_c_unk_e77f4 @atom:type7_c_unk_e77f4 0.066 3.5000000 + pair_coeff @atom:type8_h_unk_e77f4 @atom:type8_h_unk_e77f4 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_e77f4 @atom:type9_h_unk_e77f4 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_e77f4 @atom:type10_h_unk_e77f4 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_e77f4 @atom:type11_h_unk_e77f4 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_e77f4 @atom:type12_h_unk_e77f4 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_e77f4 @atom:type13_h_unk_e77f4 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_e77f4 @atom:type14_h_unk_e77f4 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_e77f4 @atom:type15_h_unk_e77f4 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_e77f4 268.0000 1.5290 + bond_coeff @bond:type2_unk_e77f4 268.0000 1.5290 + bond_coeff @bond:type3_unk_e77f4 340.0000 1.7700 + bond_coeff @bond:type4_unk_e77f4 700.0000 1.4400 + bond_coeff @bond:type5_unk_e77f4 700.0000 1.4400 + bond_coeff @bond:type6_unk_e77f4 268.0000 1.5290 + bond_coeff @bond:type7_unk_e77f4 340.0000 1.0900 + bond_coeff @bond:type8_unk_e77f4 340.0000 1.0900 + bond_coeff @bond:type9_unk_e77f4 340.0000 1.0900 + bond_coeff @bond:type10_unk_e77f4 340.0000 1.0900 + bond_coeff @bond:type11_unk_e77f4 340.0000 1.0900 + bond_coeff @bond:type12_unk_e77f4 340.0000 1.0900 + bond_coeff @bond:type13_unk_e77f4 340.0000 1.0900 + bond_coeff @bond:type14_unk_e77f4 340.0000 1.0900 + bond_coeff @bond:type15_unk_e77f4 340.0000 1.7700 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_e77f4 58.350 112.700 + angle_coeff @angle:type2_unk_e77f4 50.000 108.600 + angle_coeff @angle:type3_unk_e77f4 74.000 108.900 + angle_coeff @angle:type4_unk_e77f4 74.000 108.900 + angle_coeff @angle:type5_unk_e77f4 58.350 112.700 + angle_coeff @angle:type6_unk_e77f4 37.500 110.700 + angle_coeff @angle:type7_unk_e77f4 37.500 110.700 + angle_coeff @angle:type8_unk_e77f4 37.500 110.700 + angle_coeff @angle:type9_unk_e77f4 37.500 110.700 + angle_coeff @angle:type10_unk_e77f4 37.500 110.700 + angle_coeff @angle:type11_unk_e77f4 37.500 110.700 + angle_coeff @angle:type12_unk_e77f4 37.500 110.700 + angle_coeff @angle:type13_unk_e77f4 37.500 110.700 + angle_coeff @angle:type14_unk_e77f4 104.000 119.000 + angle_coeff @angle:type15_unk_e77f4 62.000 102.000 + angle_coeff @angle:type16_unk_e77f4 33.000 107.800 + angle_coeff @angle:type17_unk_e77f4 74.000 108.900 + angle_coeff @angle:type18_unk_e77f4 35.000 109.500 + angle_coeff @angle:type19_unk_e77f4 74.000 108.900 + angle_coeff @angle:type20_unk_e77f4 33.000 107.800 + angle_coeff @angle:type21_unk_e77f4 37.500 110.700 + angle_coeff @angle:type22_unk_e77f4 33.000 107.800 + angle_coeff @angle:type23_unk_e77f4 50.000 108.600 + angle_coeff @angle:type24_unk_e77f4 37.500 110.700 + angle_coeff @angle:type25_unk_e77f4 35.000 109.500 + angle_coeff @angle:type26_unk_e77f4 33.000 107.800 + angle_coeff @angle:type27_unk_e77f4 35.000 109.500 + angle_coeff @angle:type28_unk_e77f4 37.500 110.700 + angle_coeff @angle:type29_unk_e77f4 35.000 109.500 + angle_coeff @angle:type30_unk_e77f4 37.500 110.700 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_e77f4 opls 1.262 -0.198 0.465 0.000 + dihedral_coeff @dihedral:type2_unk_e77f4 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_e77f4 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type4_unk_e77f4 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type5_unk_e77f4 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type6_unk_e77f4 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type7_unk_e77f4 opls 1.262 -0.198 0.465 0.000 + dihedral_coeff @dihedral:type8_unk_e77f4 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type12_unk_e77f4 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type13_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type15_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type16_unk_e77f4 opls 0.000 0.000 0.452 0.000 + dihedral_coeff @dihedral:type17_unk_e77f4 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type18_unk_e77f4 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type19_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type20_unk_e77f4 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type21_unk_e77f4 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type22_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type23_unk_e77f4 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type24_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type25_unk_e77f4 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type26_unk_e77f4 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type27_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type28_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type29_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type30_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type31_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type32_unk_e77f4 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type33_unk_e77f4 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type34_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type35_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type36_unk_e77f4 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type37_unk_e77f4 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type38_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type39_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type40_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type41_unk_e77f4 opls 0.000 0.000 0.452 0.000 + dihedral_coeff @dihedral:type42_unk_e77f4 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type43_unk_e77f4 opls 0.000 0.000 0.350 0.000 + dihedral_coeff @dihedral:type44_unk_e77f4 opls 0.000 0.000 0.452 0.000 + dihedral_coeff @dihedral:type45_unk_e77f4 opls 0.000 0.000 0.452 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_e77f4 0.000 -1 2 + improper_coeff @improper:type2_unk_e77f4 0.000 -1 2 + improper_coeff @improper:type3_unk_e77f4 0.000 -1 2 + improper_coeff @improper:type4_unk_e77f4 0.000 -1 2 + improper_coeff @improper:type5_unk_e77f4 0.000 -1 2 + improper_coeff @improper:type6_unk_e77f4 0.000 -1 2 + improper_coeff @improper:type7_unk_e77f4 0.000 -1 2 + improper_coeff @improper:type8_unk_e77f4 0.000 -1 2 + improper_coeff @improper:type9_unk_e77f4 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_e77f4 12.011 + @atom:type2_c_unk_e77f4 12.011 + @atom:type3_c_unk_e77f4 12.011 + @atom:type4_s_unk_e77f4 32.060 + @atom:type5_o_unk_e77f4 15.999 + @atom:type6_o_unk_e77f4 15.999 + @atom:type7_c_unk_e77f4 12.011 + @atom:type8_h_unk_e77f4 1.008 + @atom:type9_h_unk_e77f4 1.008 + @atom:type10_h_unk_e77f4 1.008 + @atom:type11_h_unk_e77f4 1.008 + @atom:type12_h_unk_e77f4 1.008 + @atom:type13_h_unk_e77f4 1.008 + @atom:type14_h_unk_e77f4 1.008 + @atom:type15_h_unk_e77f4 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_e77f4 -0.16110000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_e77f4 -0.16510000 -0.527 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_e77f4 -0.50900000 -0.941 1.00000 1.46740 + $atom:id4 $mol:m1 @atom:type4_s_unk_e77f4 1.29890000 0.209 -0.10871 2.26262 + $atom:id5 $mol:m1 @atom:type5_o_unk_e77f4 -0.56580000 -0.385 -1.43066 2.30859 + $atom:id6 $mol:m1 @atom:type6_o_unk_e77f4 -0.56580000 0.742 0.54427 3.43964 + $atom:id7 $mol:m1 @atom:type7_c_unk_e77f4 -0.51690000 1.437 -0.08619 0.97833 + $atom:id8 $mol:m1 @atom:type8_h_unk_e77f4 0.11790000 1.367 1.97603 0.34032 + $atom:id9 $mol:m1 @atom:type9_h_unk_e77f4 0.11790000 1.404 0.81888 -1.00110 + $atom:id10 $mol:m1 @atom:type10_h_unk_e77f4 0.12080000 -0.896 0.09323 -0.49382 + $atom:id11 $mol:m1 @atom:type11_h_unk_e77f4 0.12080000 -0.932 1.86785 -0.53010 + $atom:id12 $mol:m1 @atom:type12_h_unk_e77f4 0.17600000 -1.962 0.64819 1.61604 + $atom:id13 $mol:m1 @atom:type13_h_unk_e77f4 0.17600000 -0.809 1.99183 1.90916 + $atom:id14 $mol:m1 @atom:type14_h_unk_e77f4 0.17760000 1.439 -1.06917 0.50027 + $atom:id15 $mol:m1 @atom:type15_h_unk_e77f4 0.17760000 2.417 0.12523 1.41342 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_e77f4 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_e77f4 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_e77f4 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_e77f4 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_e77f4 $atom:id6 $atom:id4 + $bond:id6 @bond:type6_unk_e77f4 $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_e77f4 $atom:id8 $atom:id1 + $bond:id8 @bond:type8_unk_e77f4 $atom:id9 $atom:id1 + $bond:id9 @bond:type9_unk_e77f4 $atom:id10 $atom:id2 + $bond:id10 @bond:type10_unk_e77f4 $atom:id11 $atom:id2 + $bond:id11 @bond:type11_unk_e77f4 $atom:id12 $atom:id3 + $bond:id12 @bond:type12_unk_e77f4 $atom:id13 $atom:id3 + $bond:id13 @bond:type13_unk_e77f4 $atom:id14 $atom:id7 + $bond:id14 @bond:type14_unk_e77f4 $atom:id15 $atom:id7 + $bond:id15 @bond:type15_unk_e77f4 $atom:id7 $atom:id4 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_e77f4 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_e77f4 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_e77f4 $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_e77f4 $atom:id3 $atom:id4 $atom:id6 + $angle:id5 @angle:type5_unk_e77f4 $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_e77f4 $atom:id2 $atom:id1 $atom:id8 + $angle:id7 @angle:type7_unk_e77f4 $atom:id2 $atom:id1 $atom:id9 + $angle:id8 @angle:type8_unk_e77f4 $atom:id1 $atom:id2 $atom:id10 + $angle:id9 @angle:type9_unk_e77f4 $atom:id1 $atom:id2 $atom:id11 + $angle:id10 @angle:type10_unk_e77f4 $atom:id2 $atom:id3 $atom:id12 + $angle:id11 @angle:type11_unk_e77f4 $atom:id2 $atom:id3 $atom:id13 + $angle:id12 @angle:type12_unk_e77f4 $atom:id1 $atom:id7 $atom:id14 + $angle:id13 @angle:type13_unk_e77f4 $atom:id1 $atom:id7 $atom:id15 + $angle:id14 @angle:type14_unk_e77f4 $atom:id5 $atom:id4 $atom:id6 + $angle:id15 @angle:type15_unk_e77f4 $atom:id3 $atom:id4 $atom:id7 + $angle:id16 @angle:type16_unk_e77f4 $atom:id14 $atom:id7 $atom:id15 + $angle:id17 @angle:type17_unk_e77f4 $atom:id5 $atom:id4 $atom:id7 + $angle:id18 @angle:type18_unk_e77f4 $atom:id4 $atom:id7 $atom:id14 + $angle:id19 @angle:type19_unk_e77f4 $atom:id6 $atom:id4 $atom:id7 + $angle:id20 @angle:type20_unk_e77f4 $atom:id8 $atom:id1 $atom:id9 + $angle:id21 @angle:type21_unk_e77f4 $atom:id3 $atom:id2 $atom:id11 + $angle:id22 @angle:type22_unk_e77f4 $atom:id10 $atom:id2 $atom:id11 + $angle:id23 @angle:type23_unk_e77f4 $atom:id1 $atom:id7 $atom:id4 + $angle:id24 @angle:type24_unk_e77f4 $atom:id7 $atom:id1 $atom:id9 + $angle:id25 @angle:type25_unk_e77f4 $atom:id4 $atom:id7 $atom:id15 + $angle:id26 @angle:type26_unk_e77f4 $atom:id12 $atom:id3 $atom:id13 + $angle:id27 @angle:type27_unk_e77f4 $atom:id4 $atom:id3 $atom:id12 + $angle:id28 @angle:type28_unk_e77f4 $atom:id7 $atom:id1 $atom:id8 + $angle:id29 @angle:type29_unk_e77f4 $atom:id4 $atom:id3 $atom:id13 + $angle:id30 @angle:type30_unk_e77f4 $atom:id3 $atom:id2 $atom:id10 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_e77f4 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_e77f4 $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_e77f4 $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_e77f4 $atom:id12 $atom:id3 $atom:id4 $atom:id7 + $dihedral:id5 @dihedral:type5_unk_e77f4 $atom:id13 $atom:id3 $atom:id4 $atom:id6 + $dihedral:id6 @dihedral:type6_unk_e77f4 $atom:id13 $atom:id3 $atom:id4 $atom:id7 + $dihedral:id7 @dihedral:type7_unk_e77f4 $atom:id4 $atom:id7 $atom:id1 $atom:id2 + $dihedral:id8 @dihedral:type8_unk_e77f4 $atom:id5 $atom:id4 $atom:id7 $atom:id1 + $dihedral:id9 @dihedral:type9_unk_e77f4 $atom:id12 $atom:id3 $atom:id2 $atom:id10 + $dihedral:id10 @dihedral:type10_unk_e77f4 $atom:id9 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id11 @dihedral:type11_unk_e77f4 $atom:id13 $atom:id3 $atom:id2 $atom:id10 + $dihedral:id12 @dihedral:type12_unk_e77f4 $atom:id6 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id13 @dihedral:type13_unk_e77f4 $atom:id15 $atom:id7 $atom:id1 $atom:id2 + $dihedral:id14 @dihedral:type14_unk_e77f4 $atom:id12 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id15 @dihedral:type15_unk_e77f4 $atom:id11 $atom:id2 $atom:id1 $atom:id9 + $dihedral:id16 @dihedral:type16_unk_e77f4 $atom:id9 $atom:id1 $atom:id7 $atom:id4 + $dihedral:id17 @dihedral:type17_unk_e77f4 $atom:id12 $atom:id3 $atom:id4 $atom:id6 + $dihedral:id18 @dihedral:type18_unk_e77f4 $atom:id3 $atom:id4 $atom:id7 $atom:id1 + $dihedral:id19 @dihedral:type19_unk_e77f4 $atom:id14 $atom:id7 $atom:id1 $atom:id8 + $dihedral:id20 @dihedral:type20_unk_e77f4 $atom:id13 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id21 @dihedral:type21_unk_e77f4 $atom:id12 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id22 @dihedral:type22_unk_e77f4 $atom:id13 $atom:id3 $atom:id2 $atom:id11 + $dihedral:id23 @dihedral:type23_unk_e77f4 $atom:id6 $atom:id4 $atom:id7 $atom:id1 + $dihedral:id24 @dihedral:type24_unk_e77f4 $atom:id10 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id25 @dihedral:type25_unk_e77f4 $atom:id15 $atom:id7 $atom:id4 $atom:id3 + $dihedral:id26 @dihedral:type26_unk_e77f4 $atom:id14 $atom:id7 $atom:id4 $atom:id5 + $dihedral:id27 @dihedral:type27_unk_e77f4 $atom:id15 $atom:id7 $atom:id1 $atom:id9 + $dihedral:id28 @dihedral:type28_unk_e77f4 $atom:id8 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id29 @dihedral:type29_unk_e77f4 $atom:id14 $atom:id7 $atom:id1 $atom:id2 + $dihedral:id30 @dihedral:type30_unk_e77f4 $atom:id15 $atom:id7 $atom:id1 $atom:id8 + $dihedral:id31 @dihedral:type31_unk_e77f4 $atom:id14 $atom:id7 $atom:id1 $atom:id9 + $dihedral:id32 @dihedral:type32_unk_e77f4 $atom:id15 $atom:id7 $atom:id4 $atom:id5 + $dihedral:id33 @dihedral:type33_unk_e77f4 $atom:id14 $atom:id7 $atom:id4 $atom:id6 + $dihedral:id34 @dihedral:type34_unk_e77f4 $atom:id10 $atom:id2 $atom:id1 $atom:id9 + $dihedral:id35 @dihedral:type35_unk_e77f4 $atom:id11 $atom:id2 $atom:id1 $atom:id8 + $dihedral:id36 @dihedral:type36_unk_e77f4 $atom:id7 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id37 @dihedral:type37_unk_e77f4 $atom:id15 $atom:id7 $atom:id4 $atom:id6 + $dihedral:id38 @dihedral:type38_unk_e77f4 $atom:id12 $atom:id3 $atom:id2 $atom:id11 + $dihedral:id39 @dihedral:type39_unk_e77f4 $atom:id11 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id40 @dihedral:type40_unk_e77f4 $atom:id10 $atom:id2 $atom:id1 $atom:id8 + $dihedral:id41 @dihedral:type41_unk_e77f4 $atom:id11 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id42 @dihedral:type42_unk_e77f4 $atom:id13 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id43 @dihedral:type43_unk_e77f4 $atom:id14 $atom:id7 $atom:id4 $atom:id3 + $dihedral:id44 @dihedral:type44_unk_e77f4 $atom:id10 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id45 @dihedral:type45_unk_e77f4 $atom:id8 $atom:id1 $atom:id7 $atom:id4 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_e77f4 $atom:id4 $atom:id3 $atom:id5 $atom:id6 + $improper:id2 @improper:type2_unk_e77f4 $atom:id1 $atom:id2 $atom:id7 $atom:id8 + $improper:id3 @improper:type3_unk_e77f4 $atom:id1 $atom:id9 $atom:id7 $atom:id2 + $improper:id4 @improper:type4_unk_e77f4 $atom:id2 $atom:id1 $atom:id10 $atom:id3 + $improper:id5 @improper:type5_unk_e77f4 $atom:id2 $atom:id1 $atom:id11 $atom:id3 + $improper:id6 @improper:type6_unk_e77f4 $atom:id3 $atom:id4 $atom:id2 $atom:id12 + $improper:id7 @improper:type7_unk_e77f4 $atom:id3 $atom:id2 $atom:id4 $atom:id13 + $improper:id8 @improper:type8_unk_e77f4 $atom:id7 $atom:id1 $atom:id4 $atom:id14 + $improper:id9 @improper:type9_unk_e77f4 $atom:id7 $atom:id1 $atom:id4 $atom:id15 + } +} # end of "C4H8O2S inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C4H8O2S.pdb b/electrolytes/ff/C4H8O2S.pdb new file mode 100644 index 0000000..b9e721e --- /dev/null +++ b/electrolytes/ff/C4H8O2S.pdb @@ -0,0 +1,33 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 0.999 0.001 +ATOM 2 C01 UNK 1 -0.527 1.000 0.000 +ATOM 3 C02 UNK 1 -0.942 1.000 1.467 +ATOM 4 S03 UNK 1 0.207 -0.108 2.264 +ATOM 5 O04 UNK 1 -0.386 -1.430 2.310 +ATOM 6 O05 UNK 1 0.739 0.546 3.441 +ATOM 7 C06 UNK 1 1.436 -0.086 0.980 +ATOM 8 H07 UNK 1 1.366 1.976 0.341 +ATOM 9 H08 UNK 1 1.405 0.818 -1.000 +ATOM 10 H09 UNK 1 -0.896 0.092 -0.493 +ATOM 11 H0A UNK 1 -0.932 1.867 -0.531 +ATOM 12 H0B UNK 1 -1.964 0.649 1.616 +ATOM 13 H0C UNK 1 -0.811 1.992 1.909 +ATOM 14 H0D UNK 1 1.438 -1.070 0.503 +ATOM 15 H0E UNK 1 2.416 0.125 1.416 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 4 6 +CONECT 1 7 +CONECT 1 8 +CONECT 1 9 +CONECT 2 10 +CONECT 2 11 +CONECT 3 12 +CONECT 3 13 +CONECT 7 14 +CONECT 7 15 +CONECT 4 7 +END \ No newline at end of file diff --git a/electrolytes/ff/C4H8O3.lt b/electrolytes/ff/C4H8O3.lt new file mode 100644 index 0000000..fec1446 --- /dev/null +++ b/electrolytes/ff/C4H8O3.lt @@ -0,0 +1,201 @@ +C4H8O3 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_29441 @atom:type1_c_unk_29441 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_29441 @atom:type2_c_unk_29441 0.066 3.5000000 + pair_coeff @atom:type3_o_unk_29441 @atom:type3_o_unk_29441 0.140 2.9000000 + pair_coeff @atom:type4_c_unk_29441 @atom:type4_c_unk_29441 0.070 3.5500000 + pair_coeff @atom:type5_o_unk_29441 @atom:type5_o_unk_29441 0.210 2.9600000 + pair_coeff @atom:type6_o_unk_29441 @atom:type6_o_unk_29441 0.140 2.9000000 + pair_coeff @atom:type7_c_unk_29441 @atom:type7_c_unk_29441 0.066 3.5000000 + pair_coeff @atom:type8_h_unk_29441 @atom:type8_h_unk_29441 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_29441 @atom:type9_h_unk_29441 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_29441 @atom:type10_h_unk_29441 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_29441 @atom:type11_h_unk_29441 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_29441 @atom:type12_h_unk_29441 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_29441 @atom:type13_h_unk_29441 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_29441 @atom:type14_h_unk_29441 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_29441 @atom:type15_h_unk_29441 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_29441 268.0000 1.5290 + bond_coeff @bond:type2_unk_29441 320.0000 1.4100 + bond_coeff @bond:type3_unk_29441 214.0000 1.3270 + bond_coeff @bond:type4_unk_29441 570.0000 1.2290 + bond_coeff @bond:type5_unk_29441 214.0000 1.3270 + bond_coeff @bond:type6_unk_29441 320.0000 1.4100 + bond_coeff @bond:type7_unk_29441 340.0000 1.0900 + bond_coeff @bond:type8_unk_29441 340.0000 1.0900 + bond_coeff @bond:type9_unk_29441 340.0000 1.0900 + bond_coeff @bond:type10_unk_29441 340.0000 1.0900 + bond_coeff @bond:type11_unk_29441 340.0000 1.0900 + bond_coeff @bond:type12_unk_29441 340.0000 1.0900 + bond_coeff @bond:type13_unk_29441 340.0000 1.0900 + bond_coeff @bond:type14_unk_29441 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_29441 50.000 109.500 + angle_coeff @angle:type2_unk_29441 83.000 116.900 + angle_coeff @angle:type3_unk_29441 83.000 123.400 + angle_coeff @angle:type4_unk_29441 69.900 118.180 + angle_coeff @angle:type5_unk_29441 83.000 116.900 + angle_coeff @angle:type6_unk_29441 37.500 110.700 + angle_coeff @angle:type7_unk_29441 37.500 110.700 + angle_coeff @angle:type8_unk_29441 37.500 110.700 + angle_coeff @angle:type9_unk_29441 37.500 110.700 + angle_coeff @angle:type10_unk_29441 37.500 110.700 + angle_coeff @angle:type11_unk_29441 35.000 109.500 + angle_coeff @angle:type12_unk_29441 35.000 109.500 + angle_coeff @angle:type13_unk_29441 35.000 109.500 + angle_coeff @angle:type14_unk_29441 83.000 123.400 + angle_coeff @angle:type15_unk_29441 33.000 107.800 + angle_coeff @angle:type16_unk_29441 33.000 107.800 + angle_coeff @angle:type17_unk_29441 33.000 107.800 + angle_coeff @angle:type18_unk_29441 33.000 107.800 + angle_coeff @angle:type19_unk_29441 35.000 109.500 + angle_coeff @angle:type20_unk_29441 33.000 107.800 + angle_coeff @angle:type21_unk_29441 35.000 109.500 + angle_coeff @angle:type22_unk_29441 33.000 107.800 + angle_coeff @angle:type23_unk_29441 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_29441 opls -1.220 -0.126 0.422 0.000 + dihedral_coeff @dihedral:type2_unk_29441 opls 0.000 5.124 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_29441 opls 4.669 5.124 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_29441 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type5_unk_29441 opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type6_unk_29441 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type7_unk_29441 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type8_unk_29441 opls 4.669 5.124 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_29441 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_29441 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type11_unk_29441 opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type12_unk_29441 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type13_unk_29441 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_29441 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type15_unk_29441 opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type16_unk_29441 opls 0.000 5.124 0.000 0.000 + dihedral_coeff @dihedral:type17_unk_29441 opls 0.000 0.000 0.198 0.000 + dihedral_coeff @dihedral:type18_unk_29441 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type19_unk_29441 opls 0.000 0.000 0.198 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_29441 10.500 -1 2 + improper_coeff @improper:type2_unk_29441 0.000 -1 2 + improper_coeff @improper:type3_unk_29441 0.000 -1 2 + improper_coeff @improper:type4_unk_29441 0.000 -1 2 + improper_coeff @improper:type5_unk_29441 0.000 -1 2 + improper_coeff @improper:type6_unk_29441 0.000 -1 2 + improper_coeff @improper:type7_unk_29441 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_29441 12.011 + @atom:type2_c_unk_29441 12.011 + @atom:type3_o_unk_29441 15.999 + @atom:type4_c_unk_29441 12.011 + @atom:type5_o_unk_29441 15.999 + @atom:type6_o_unk_29441 15.999 + @atom:type7_c_unk_29441 12.011 + @atom:type8_h_unk_29441 1.008 + @atom:type9_h_unk_29441 1.008 + @atom:type10_h_unk_29441 1.008 + @atom:type11_h_unk_29441 1.008 + @atom:type12_h_unk_29441 1.008 + @atom:type13_h_unk_29441 1.008 + @atom:type14_h_unk_29441 1.008 + @atom:type15_h_unk_29441 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_29441 -0.28130000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_29441 0.01800000 -0.517 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_29441 -0.32380000 -0.980 1.00000 1.35564 + $atom:id4 $mol:m1 @atom:type4_c_unk_29441 0.56990000 -1.057 -0.22341 1.93607 + $atom:id5 $mol:m1 @atom:type5_o_unk_29441 -0.49520000 -0.942 -1.29748 1.36449 + $atom:id6 $mol:m1 @atom:type6_o_unk_29441 -0.31550000 -1.201 -0.04534 3.27172 + $atom:id7 $mol:m1 @atom:type7_c_unk_29441 -0.04560000 -1.092 -1.25176 4.02149 + $atom:id8 $mol:m1 @atom:type8_h_unk_29441 0.10110000 1.394 1.00129 -1.02038 + $atom:id9 $mol:m1 @atom:type9_h_unk_29441 0.10110000 1.393 0.12059 0.52444 + $atom:id10 $mol:m1 @atom:type10_h_unk_29441 0.10110000 1.382 1.87802 0.52940 + $atom:id11 $mol:m1 @atom:type11_h_unk_29441 0.12400000 -0.920 0.15254 -0.56730 + $atom:id12 $mol:m1 @atom:type12_h_unk_29441 0.12400000 -0.887 1.91464 -0.47419 + $atom:id13 $mol:m1 @atom:type13_h_unk_29441 0.10740000 -0.979 -0.98490 5.07850 + $atom:id14 $mol:m1 @atom:type14_h_unk_29441 0.10740000 -0.210 -1.82722 3.72406 + $atom:id15 $mol:m1 @atom:type15_h_unk_29441 0.10740000 -2.002 -1.84727 3.90746 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_29441 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_29441 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_29441 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_29441 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_29441 $atom:id6 $atom:id4 + $bond:id6 @bond:type6_unk_29441 $atom:id7 $atom:id6 + $bond:id7 @bond:type7_unk_29441 $atom:id8 $atom:id1 + $bond:id8 @bond:type8_unk_29441 $atom:id9 $atom:id1 + $bond:id9 @bond:type9_unk_29441 $atom:id10 $atom:id1 + $bond:id10 @bond:type10_unk_29441 $atom:id11 $atom:id2 + $bond:id11 @bond:type11_unk_29441 $atom:id12 $atom:id2 + $bond:id12 @bond:type12_unk_29441 $atom:id13 $atom:id7 + $bond:id13 @bond:type13_unk_29441 $atom:id14 $atom:id7 + $bond:id14 @bond:type14_unk_29441 $atom:id15 $atom:id7 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_29441 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_29441 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_29441 $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_29441 $atom:id3 $atom:id4 $atom:id6 + $angle:id5 @angle:type5_unk_29441 $atom:id4 $atom:id6 $atom:id7 + $angle:id6 @angle:type6_unk_29441 $atom:id2 $atom:id1 $atom:id8 + $angle:id7 @angle:type7_unk_29441 $atom:id2 $atom:id1 $atom:id9 + $angle:id8 @angle:type8_unk_29441 $atom:id2 $atom:id1 $atom:id10 + $angle:id9 @angle:type9_unk_29441 $atom:id1 $atom:id2 $atom:id11 + $angle:id10 @angle:type10_unk_29441 $atom:id1 $atom:id2 $atom:id12 + $angle:id11 @angle:type11_unk_29441 $atom:id6 $atom:id7 $atom:id13 + $angle:id12 @angle:type12_unk_29441 $atom:id6 $atom:id7 $atom:id14 + $angle:id13 @angle:type13_unk_29441 $atom:id6 $atom:id7 $atom:id15 + $angle:id14 @angle:type14_unk_29441 $atom:id5 $atom:id4 $atom:id6 + $angle:id15 @angle:type15_unk_29441 $atom:id8 $atom:id1 $atom:id10 + $angle:id16 @angle:type16_unk_29441 $atom:id11 $atom:id2 $atom:id12 + $angle:id17 @angle:type17_unk_29441 $atom:id13 $atom:id7 $atom:id14 + $angle:id18 @angle:type18_unk_29441 $atom:id8 $atom:id1 $atom:id9 + $angle:id19 @angle:type19_unk_29441 $atom:id3 $atom:id2 $atom:id11 + $angle:id20 @angle:type20_unk_29441 $atom:id14 $atom:id7 $atom:id15 + $angle:id21 @angle:type21_unk_29441 $atom:id3 $atom:id2 $atom:id12 + $angle:id22 @angle:type22_unk_29441 $atom:id9 $atom:id1 $atom:id10 + $angle:id23 @angle:type23_unk_29441 $atom:id13 $atom:id7 $atom:id15 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_29441 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_29441 $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_29441 $atom:id7 $atom:id6 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_29441 $atom:id8 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id5 @dihedral:type5_unk_29441 $atom:id13 $atom:id7 $atom:id6 $atom:id4 + $dihedral:id6 @dihedral:type6_unk_29441 $atom:id11 $atom:id2 $atom:id1 $atom:id8 + $dihedral:id7 @dihedral:type7_unk_29441 $atom:id11 $atom:id2 $atom:id1 $atom:id9 + $dihedral:id8 @dihedral:type8_unk_29441 $atom:id6 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id9 @dihedral:type9_unk_29441 $atom:id12 $atom:id2 $atom:id1 $atom:id10 + $dihedral:id10 @dihedral:type10_unk_29441 $atom:id10 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id11 @dihedral:type11_unk_29441 $atom:id14 $atom:id7 $atom:id6 $atom:id4 + $dihedral:id12 @dihedral:type12_unk_29441 $atom:id12 $atom:id2 $atom:id1 $atom:id9 + $dihedral:id13 @dihedral:type13_unk_29441 $atom:id12 $atom:id2 $atom:id1 $atom:id8 + $dihedral:id14 @dihedral:type14_unk_29441 $atom:id9 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id15 @dihedral:type15_unk_29441 $atom:id11 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id16 @dihedral:type16_unk_29441 $atom:id7 $atom:id6 $atom:id4 $atom:id5 + $dihedral:id17 @dihedral:type17_unk_29441 $atom:id15 $atom:id7 $atom:id6 $atom:id4 + $dihedral:id18 @dihedral:type18_unk_29441 $atom:id11 $atom:id2 $atom:id1 $atom:id10 + $dihedral:id19 @dihedral:type19_unk_29441 $atom:id12 $atom:id2 $atom:id3 $atom:id4 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_29441 $atom:id4 $atom:id3 $atom:id5 $atom:id6 + $improper:id2 @improper:type2_unk_29441 $atom:id1 $atom:id9 $atom:id8 $atom:id2 + $improper:id3 @improper:type3_unk_29441 $atom:id1 $atom:id10 $atom:id8 $atom:id2 + $improper:id4 @improper:type4_unk_29441 $atom:id2 $atom:id1 $atom:id11 $atom:id3 + $improper:id5 @improper:type5_unk_29441 $atom:id2 $atom:id1 $atom:id3 $atom:id12 + $improper:id6 @improper:type6_unk_29441 $atom:id7 $atom:id13 $atom:id14 $atom:id6 + $improper:id7 @improper:type7_unk_29441 $atom:id7 $atom:id13 $atom:id15 $atom:id6 + } +} # end of "C4H8O3 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C4H8O3.pdb b/electrolytes/ff/C4H8O3.pdb new file mode 100644 index 0000000..f7a59cb --- /dev/null +++ b/electrolytes/ff/C4H8O3.pdb @@ -0,0 +1,32 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.517 1.000 0.000 +ATOM 3 O02 UNK 1 -0.980 1.000 1.356 +ATOM 4 C03 UNK 1 -1.057 -0.223 1.936 +ATOM 5 O04 UNK 1 -0.942 -1.297 1.364 +ATOM 6 O05 UNK 1 -1.201 -0.045 3.272 +ATOM 7 C06 UNK 1 -1.092 -1.252 4.021 +ATOM 8 H07 UNK 1 1.394 1.001 -1.020 +ATOM 9 H08 UNK 1 1.393 0.121 0.524 +ATOM 10 H09 UNK 1 1.382 1.878 0.529 +ATOM 11 H0A UNK 1 -0.920 0.153 -0.567 +ATOM 12 H0B UNK 1 -0.887 1.915 -0.474 +ATOM 13 H0C UNK 1 -0.979 -0.985 5.078 +ATOM 14 H0D UNK 1 -0.210 -1.827 3.724 +ATOM 15 H0E UNK 1 -2.002 -1.847 3.907 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 4 6 +CONECT 6 7 +CONECT 1 8 +CONECT 1 9 +CONECT 1 10 +CONECT 2 11 +CONECT 2 12 +CONECT 7 13 +CONECT 7 14 +CONECT 7 15 +END \ No newline at end of file diff --git a/electrolytes/ff/C5H14NO+.lt b/electrolytes/ff/C5H14NO+.lt new file mode 100644 index 0000000..1736633 --- /dev/null +++ b/electrolytes/ff/C5H14NO+.lt @@ -0,0 +1,327 @@ +C5H14NO+ inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_b3211 @atom:type1_c_unk_b3211 0.066 3.5000000 + pair_coeff @atom:type2_n_unk_b3211 @atom:type2_n_unk_b3211 0.170 3.2500000 + pair_coeff @atom:type3_c_unk_b3211 @atom:type3_c_unk_b3211 0.066 3.5000000 + pair_coeff @atom:type4_c_unk_b3211 @atom:type4_c_unk_b3211 0.066 3.5000000 + pair_coeff @atom:type5_c_unk_b3211 @atom:type5_c_unk_b3211 0.066 3.5000000 + pair_coeff @atom:type6_c_unk_b3211 @atom:type6_c_unk_b3211 0.066 3.5000000 + pair_coeff @atom:type7_o_unk_b3211 @atom:type7_o_unk_b3211 0.170 3.1200000 + pair_coeff @atom:type8_h_unk_b3211 @atom:type8_h_unk_b3211 0.030 2.5000000 + pair_coeff @atom:type9_h_unk_b3211 @atom:type9_h_unk_b3211 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_b3211 @atom:type10_h_unk_b3211 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_b3211 @atom:type11_h_unk_b3211 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_b3211 @atom:type12_h_unk_b3211 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_b3211 @atom:type13_h_unk_b3211 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_b3211 @atom:type14_h_unk_b3211 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_b3211 @atom:type15_h_unk_b3211 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_b3211 @atom:type16_h_unk_b3211 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_b3211 @atom:type17_h_unk_b3211 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_b3211 @atom:type18_h_unk_b3211 0.030 2.5000000 + pair_coeff @atom:type19_h_unk_b3211 @atom:type19_h_unk_b3211 0.030 2.5000000 + pair_coeff @atom:type20_h_unk_b3211 @atom:type20_h_unk_b3211 0.030 2.5000000 + pair_coeff @atom:type21_h_unk_b3211 @atom:type21_h_unk_b3211 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_b3211 367.0000 1.4710 + bond_coeff @bond:type2_unk_b3211 367.0000 1.4710 + bond_coeff @bond:type3_unk_b3211 367.0000 1.4710 + bond_coeff @bond:type4_unk_b3211 367.0000 1.4710 + bond_coeff @bond:type5_unk_b3211 268.0000 1.5290 + bond_coeff @bond:type6_unk_b3211 320.0000 1.4100 + bond_coeff @bond:type7_unk_b3211 340.0000 1.0900 + bond_coeff @bond:type8_unk_b3211 340.0000 1.0900 + bond_coeff @bond:type9_unk_b3211 340.0000 1.0900 + bond_coeff @bond:type10_unk_b3211 340.0000 1.0900 + bond_coeff @bond:type11_unk_b3211 340.0000 1.0900 + bond_coeff @bond:type12_unk_b3211 340.0000 1.0900 + bond_coeff @bond:type13_unk_b3211 340.0000 1.0900 + bond_coeff @bond:type14_unk_b3211 340.0000 1.0900 + bond_coeff @bond:type15_unk_b3211 340.0000 1.0900 + bond_coeff @bond:type16_unk_b3211 340.0000 1.0900 + bond_coeff @bond:type17_unk_b3211 340.0000 1.0900 + bond_coeff @bond:type18_unk_b3211 340.0000 1.0900 + bond_coeff @bond:type19_unk_b3211 340.0000 1.0900 + bond_coeff @bond:type20_unk_b3211 553.0000 0.9450 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_b3211 50.000 113.000 + angle_coeff @angle:type2_unk_b3211 50.000 113.000 + angle_coeff @angle:type3_unk_b3211 50.000 113.000 + angle_coeff @angle:type4_unk_b3211 80.000 111.200 + angle_coeff @angle:type5_unk_b3211 50.000 109.500 + angle_coeff @angle:type6_unk_b3211 35.000 109.500 + angle_coeff @angle:type7_unk_b3211 35.000 109.500 + angle_coeff @angle:type8_unk_b3211 35.000 109.500 + angle_coeff @angle:type9_unk_b3211 35.000 109.500 + angle_coeff @angle:type10_unk_b3211 35.000 109.500 + angle_coeff @angle:type11_unk_b3211 35.000 109.500 + angle_coeff @angle:type12_unk_b3211 35.000 109.500 + angle_coeff @angle:type13_unk_b3211 35.000 109.500 + angle_coeff @angle:type14_unk_b3211 35.000 109.500 + angle_coeff @angle:type15_unk_b3211 35.000 109.500 + angle_coeff @angle:type16_unk_b3211 35.000 109.500 + angle_coeff @angle:type17_unk_b3211 37.500 110.700 + angle_coeff @angle:type18_unk_b3211 37.500 110.700 + angle_coeff @angle:type19_unk_b3211 55.000 108.500 + angle_coeff @angle:type20_unk_b3211 33.000 107.800 + angle_coeff @angle:type21_unk_b3211 33.000 107.800 + angle_coeff @angle:type22_unk_b3211 33.000 107.800 + angle_coeff @angle:type23_unk_b3211 33.000 107.800 + angle_coeff @angle:type24_unk_b3211 33.000 107.800 + angle_coeff @angle:type25_unk_b3211 37.500 110.700 + angle_coeff @angle:type26_unk_b3211 33.000 107.800 + angle_coeff @angle:type27_unk_b3211 33.000 107.800 + angle_coeff @angle:type28_unk_b3211 33.000 107.800 + angle_coeff @angle:type29_unk_b3211 35.000 109.500 + angle_coeff @angle:type30_unk_b3211 50.000 113.000 + angle_coeff @angle:type31_unk_b3211 33.000 107.800 + angle_coeff @angle:type32_unk_b3211 50.000 113.000 + angle_coeff @angle:type33_unk_b3211 50.000 113.000 + angle_coeff @angle:type34_unk_b3211 33.000 107.800 + angle_coeff @angle:type35_unk_b3211 33.000 107.800 + angle_coeff @angle:type36_unk_b3211 35.000 109.500 + angle_coeff @angle:type37_unk_b3211 37.500 110.700 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_b3211 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type2_unk_b3211 opls 8.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type4_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type5_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type6_unk_b3211 opls -0.356 -0.174 0.492 0.000 + dihedral_coeff @dihedral:type7_unk_b3211 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type8_unk_b3211 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type9_unk_b3211 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type10_unk_b3211 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type11_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type12_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type13_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type14_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type15_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type16_unk_b3211 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type17_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type18_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type19_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type20_unk_b3211 opls 0.000 0.000 0.352 0.000 + dihedral_coeff @dihedral:type21_unk_b3211 opls 0.000 0.000 0.352 0.000 + dihedral_coeff @dihedral:type22_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type23_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type24_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type25_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type26_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type27_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type28_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type29_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type30_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type31_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type32_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type33_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type34_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type35_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type36_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type37_unk_b3211 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type38_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type39_unk_b3211 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type40_unk_b3211 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type41_unk_b3211 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type42_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type43_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type44_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type45_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type46_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type47_unk_b3211 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type48_unk_b3211 opls 0.000 0.000 0.384 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_b3211 0.000 -1 2 + improper_coeff @improper:type2_unk_b3211 0.000 -1 2 + improper_coeff @improper:type3_unk_b3211 0.000 -1 2 + improper_coeff @improper:type4_unk_b3211 0.000 -1 2 + improper_coeff @improper:type5_unk_b3211 0.000 -1 2 + improper_coeff @improper:type6_unk_b3211 0.000 -1 2 + improper_coeff @improper:type7_unk_b3211 0.000 -1 2 + improper_coeff @improper:type8_unk_b3211 0.000 -1 2 + improper_coeff @improper:type9_unk_b3211 0.000 -1 2 + improper_coeff @improper:type10_unk_b3211 0.000 -1 2 + improper_coeff @improper:type11_unk_b3211 0.000 -1 2 + improper_coeff @improper:type12_unk_b3211 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_b3211 12.011 + @atom:type2_n_unk_b3211 14.007 + @atom:type3_c_unk_b3211 12.011 + @atom:type4_c_unk_b3211 12.011 + @atom:type5_c_unk_b3211 12.011 + @atom:type6_c_unk_b3211 12.011 + @atom:type7_o_unk_b3211 15.999 + @atom:type8_h_unk_b3211 1.008 + @atom:type9_h_unk_b3211 1.008 + @atom:type10_h_unk_b3211 1.008 + @atom:type11_h_unk_b3211 1.008 + @atom:type12_h_unk_b3211 1.008 + @atom:type13_h_unk_b3211 1.008 + @atom:type14_h_unk_b3211 1.008 + @atom:type15_h_unk_b3211 1.008 + @atom:type16_h_unk_b3211 1.008 + @atom:type17_h_unk_b3211 1.008 + @atom:type18_h_unk_b3211 1.008 + @atom:type19_h_unk_b3211 1.008 + @atom:type20_h_unk_b3211 1.008 + @atom:type21_h_unk_b3211 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_b3211 -0.15460000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_n_unk_b3211 -0.04460000 -0.527 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_b3211 -0.14210000 -1.003 1.00000 1.45377 + $atom:id4 $mol:m1 @atom:type4_c_unk_b3211 -0.15160000 -1.020 2.26682 -0.68430 + $atom:id5 $mol:m1 @atom:type5_c_unk_b3211 -0.11130000 -0.997 -0.27281 -0.75320 + $atom:id6 $mol:m1 @atom:type6_c_unk_b3211 -0.00920000 -2.522 -0.44084 -0.85058 + $atom:id7 $mol:m1 @atom:type7_o_unk_b3211 -0.51730000 -3.096 -0.62100 0.43971 + $atom:id8 $mol:m1 @atom:type8_h_unk_b3211 0.13490000 1.349 1.89278 0.52704 + $atom:id9 $mol:m1 @atom:type9_h_unk_b3211 0.13490000 1.344 1.01332 -1.03846 + $atom:id10 $mol:m1 @atom:type10_h_unk_b3211 0.13490000 1.345 0.09622 0.51120 + $atom:id11 $mol:m1 @atom:type11_h_unk_b3211 0.13830000 -0.468 1.79378 1.98542 + $atom:id12 $mol:m1 @atom:type12_h_unk_b3211 0.13830000 -0.772 0.02748 1.89673 + $atom:id13 $mol:m1 @atom:type13_h_unk_b3211 0.13830000 -2.072 1.21917 1.48533 + $atom:id14 $mol:m1 @atom:type14_h_unk_b3211 0.13540000 -0.569 3.12611 -0.17884 + $atom:id15 $mol:m1 @atom:type15_h_unk_b3211 0.13540000 -2.107 2.31807 -0.59994 + $atom:id16 $mol:m1 @atom:type16_h_unk_b3211 0.13540000 -0.710 2.23223 -1.73122 + $atom:id17 $mol:m1 @atom:type17_h_unk_b3211 0.13720000 -0.565 -1.12124 -0.21152 + $atom:id18 $mol:m1 @atom:type18_h_unk_b3211 0.13720000 -0.562 -0.22296 -1.75869 + $atom:id19 $mol:m1 @atom:type19_h_unk_b3211 0.12030000 -2.755 -1.32297 -1.45771 + $atom:id20 $mol:m1 @atom:type20_h_unk_b3211 0.12030000 -2.997 0.41899 -1.32974 + $atom:id21 $mol:m1 @atom:type21_h_unk_b3211 0.39010000 -3.369 -1.55359 0.52729 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_b3211 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_b3211 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_b3211 $atom:id4 $atom:id2 + $bond:id4 @bond:type4_unk_b3211 $atom:id5 $atom:id2 + $bond:id5 @bond:type5_unk_b3211 $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_b3211 $atom:id7 $atom:id6 + $bond:id7 @bond:type7_unk_b3211 $atom:id8 $atom:id1 + $bond:id8 @bond:type8_unk_b3211 $atom:id9 $atom:id1 + $bond:id9 @bond:type9_unk_b3211 $atom:id10 $atom:id1 + $bond:id10 @bond:type10_unk_b3211 $atom:id11 $atom:id3 + $bond:id11 @bond:type11_unk_b3211 $atom:id12 $atom:id3 + $bond:id12 @bond:type12_unk_b3211 $atom:id13 $atom:id3 + $bond:id13 @bond:type13_unk_b3211 $atom:id14 $atom:id4 + $bond:id14 @bond:type14_unk_b3211 $atom:id15 $atom:id4 + $bond:id15 @bond:type15_unk_b3211 $atom:id16 $atom:id4 + $bond:id16 @bond:type16_unk_b3211 $atom:id17 $atom:id5 + $bond:id17 @bond:type17_unk_b3211 $atom:id18 $atom:id5 + $bond:id18 @bond:type18_unk_b3211 $atom:id19 $atom:id6 + $bond:id19 @bond:type19_unk_b3211 $atom:id20 $atom:id6 + $bond:id20 @bond:type20_unk_b3211 $atom:id21 $atom:id7 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_b3211 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_b3211 $atom:id1 $atom:id2 $atom:id4 + $angle:id3 @angle:type3_unk_b3211 $atom:id1 $atom:id2 $atom:id5 + $angle:id4 @angle:type4_unk_b3211 $atom:id2 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_b3211 $atom:id5 $atom:id6 $atom:id7 + $angle:id6 @angle:type6_unk_b3211 $atom:id2 $atom:id1 $atom:id8 + $angle:id7 @angle:type7_unk_b3211 $atom:id2 $atom:id1 $atom:id9 + $angle:id8 @angle:type8_unk_b3211 $atom:id2 $atom:id1 $atom:id10 + $angle:id9 @angle:type9_unk_b3211 $atom:id2 $atom:id3 $atom:id11 + $angle:id10 @angle:type10_unk_b3211 $atom:id2 $atom:id3 $atom:id12 + $angle:id11 @angle:type11_unk_b3211 $atom:id2 $atom:id3 $atom:id13 + $angle:id12 @angle:type12_unk_b3211 $atom:id2 $atom:id4 $atom:id14 + $angle:id13 @angle:type13_unk_b3211 $atom:id2 $atom:id4 $atom:id15 + $angle:id14 @angle:type14_unk_b3211 $atom:id2 $atom:id4 $atom:id16 + $angle:id15 @angle:type15_unk_b3211 $atom:id2 $atom:id5 $atom:id17 + $angle:id16 @angle:type16_unk_b3211 $atom:id2 $atom:id5 $atom:id18 + $angle:id17 @angle:type17_unk_b3211 $atom:id5 $atom:id6 $atom:id19 + $angle:id18 @angle:type18_unk_b3211 $atom:id5 $atom:id6 $atom:id20 + $angle:id19 @angle:type19_unk_b3211 $atom:id6 $atom:id7 $atom:id21 + $angle:id20 @angle:type20_unk_b3211 $atom:id17 $atom:id5 $atom:id18 + $angle:id21 @angle:type21_unk_b3211 $atom:id15 $atom:id4 $atom:id16 + $angle:id22 @angle:type22_unk_b3211 $atom:id8 $atom:id1 $atom:id10 + $angle:id23 @angle:type23_unk_b3211 $atom:id14 $atom:id4 $atom:id16 + $angle:id24 @angle:type24_unk_b3211 $atom:id11 $atom:id3 $atom:id12 + $angle:id25 @angle:type25_unk_b3211 $atom:id6 $atom:id5 $atom:id17 + $angle:id26 @angle:type26_unk_b3211 $atom:id8 $atom:id1 $atom:id9 + $angle:id27 @angle:type27_unk_b3211 $atom:id11 $atom:id3 $atom:id13 + $angle:id28 @angle:type28_unk_b3211 $atom:id12 $atom:id3 $atom:id13 + $angle:id29 @angle:type29_unk_b3211 $atom:id7 $atom:id6 $atom:id19 + $angle:id30 @angle:type30_unk_b3211 $atom:id3 $atom:id2 $atom:id4 + $angle:id31 @angle:type31_unk_b3211 $atom:id14 $atom:id4 $atom:id15 + $angle:id32 @angle:type32_unk_b3211 $atom:id3 $atom:id2 $atom:id5 + $angle:id33 @angle:type33_unk_b3211 $atom:id4 $atom:id2 $atom:id5 + $angle:id34 @angle:type34_unk_b3211 $atom:id19 $atom:id6 $atom:id20 + $angle:id35 @angle:type35_unk_b3211 $atom:id9 $atom:id1 $atom:id10 + $angle:id36 @angle:type36_unk_b3211 $atom:id7 $atom:id6 $atom:id20 + $angle:id37 @angle:type37_unk_b3211 $atom:id6 $atom:id5 $atom:id18 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_b3211 $atom:id6 $atom:id5 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_b3211 $atom:id7 $atom:id6 $atom:id5 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_b3211 $atom:id8 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_b3211 $atom:id11 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id5 @dihedral:type5_unk_b3211 $atom:id14 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id6 @dihedral:type6_unk_b3211 $atom:id21 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id7 @dihedral:type7_unk_b3211 $atom:id19 $atom:id6 $atom:id5 $atom:id17 + $dihedral:id8 @dihedral:type8_unk_b3211 $atom:id17 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id9 @dihedral:type9_unk_b3211 $atom:id18 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id10 @dihedral:type10_unk_b3211 $atom:id20 $atom:id6 $atom:id5 $atom:id2 + $dihedral:id11 @dihedral:type11_unk_b3211 $atom:id9 $atom:id1 $atom:id2 $atom:id5 + $dihedral:id12 @dihedral:type12_unk_b3211 $atom:id10 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id13 @dihedral:type13_unk_b3211 $atom:id10 $atom:id1 $atom:id2 $atom:id5 + $dihedral:id14 @dihedral:type14_unk_b3211 $atom:id9 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id15 @dihedral:type15_unk_b3211 $atom:id8 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id16 @dihedral:type16_unk_b3211 $atom:id6 $atom:id5 $atom:id2 $atom:id4 + $dihedral:id17 @dihedral:type17_unk_b3211 $atom:id16 $atom:id4 $atom:id2 $atom:id5 + $dihedral:id18 @dihedral:type18_unk_b3211 $atom:id15 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id19 @dihedral:type19_unk_b3211 $atom:id17 $atom:id5 $atom:id2 $atom:id1 + $dihedral:id20 @dihedral:type20_unk_b3211 $atom:id21 $atom:id7 $atom:id6 $atom:id19 + $dihedral:id21 @dihedral:type21_unk_b3211 $atom:id21 $atom:id7 $atom:id6 $atom:id20 + $dihedral:id22 @dihedral:type22_unk_b3211 $atom:id15 $atom:id4 $atom:id2 $atom:id5 + $dihedral:id23 @dihedral:type23_unk_b3211 $atom:id14 $atom:id4 $atom:id2 $atom:id5 + $dihedral:id24 @dihedral:type24_unk_b3211 $atom:id16 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id25 @dihedral:type25_unk_b3211 $atom:id11 $atom:id3 $atom:id2 $atom:id5 + $dihedral:id26 @dihedral:type26_unk_b3211 $atom:id12 $atom:id3 $atom:id2 $atom:id5 + $dihedral:id27 @dihedral:type27_unk_b3211 $atom:id14 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id28 @dihedral:type28_unk_b3211 $atom:id12 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id29 @dihedral:type29_unk_b3211 $atom:id16 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id30 @dihedral:type30_unk_b3211 $atom:id12 $atom:id3 $atom:id2 $atom:id4 + $dihedral:id31 @dihedral:type31_unk_b3211 $atom:id18 $atom:id5 $atom:id2 $atom:id3 + $dihedral:id32 @dihedral:type32_unk_b3211 $atom:id17 $atom:id5 $atom:id2 $atom:id4 + $dihedral:id33 @dihedral:type33_unk_b3211 $atom:id13 $atom:id3 $atom:id2 $atom:id5 + $dihedral:id34 @dihedral:type34_unk_b3211 $atom:id17 $atom:id5 $atom:id2 $atom:id3 + $dihedral:id35 @dihedral:type35_unk_b3211 $atom:id13 $atom:id3 $atom:id2 $atom:id4 + $dihedral:id36 @dihedral:type36_unk_b3211 $atom:id18 $atom:id5 $atom:id2 $atom:id1 + $dihedral:id37 @dihedral:type37_unk_b3211 $atom:id6 $atom:id5 $atom:id2 $atom:id3 + $dihedral:id38 @dihedral:type38_unk_b3211 $atom:id8 $atom:id1 $atom:id2 $atom:id5 + $dihedral:id39 @dihedral:type39_unk_b3211 $atom:id20 $atom:id6 $atom:id5 $atom:id18 + $dihedral:id40 @dihedral:type40_unk_b3211 $atom:id20 $atom:id6 $atom:id5 $atom:id17 + $dihedral:id41 @dihedral:type41_unk_b3211 $atom:id19 $atom:id6 $atom:id5 $atom:id18 + $dihedral:id42 @dihedral:type42_unk_b3211 $atom:id10 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id43 @dihedral:type43_unk_b3211 $atom:id9 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id44 @dihedral:type44_unk_b3211 $atom:id15 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id45 @dihedral:type45_unk_b3211 $atom:id11 $atom:id3 $atom:id2 $atom:id4 + $dihedral:id46 @dihedral:type46_unk_b3211 $atom:id13 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id47 @dihedral:type47_unk_b3211 $atom:id18 $atom:id5 $atom:id2 $atom:id4 + $dihedral:id48 @dihedral:type48_unk_b3211 $atom:id19 $atom:id6 $atom:id5 $atom:id2 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_b3211 $atom:id2 $atom:id1 $atom:id3 $atom:id4 + $improper:id2 @improper:type2_unk_b3211 $atom:id2 $atom:id1 $atom:id3 $atom:id5 + $improper:id3 @improper:type3_unk_b3211 $atom:id1 $atom:id9 $atom:id8 $atom:id2 + $improper:id4 @improper:type4_unk_b3211 $atom:id1 $atom:id10 $atom:id8 $atom:id2 + $improper:id5 @improper:type5_unk_b3211 $atom:id3 $atom:id2 $atom:id12 $atom:id11 + $improper:id6 @improper:type6_unk_b3211 $atom:id3 $atom:id2 $atom:id13 $atom:id11 + $improper:id7 @improper:type7_unk_b3211 $atom:id4 $atom:id2 $atom:id14 $atom:id15 + $improper:id8 @improper:type8_unk_b3211 $atom:id4 $atom:id2 $atom:id14 $atom:id16 + $improper:id9 @improper:type9_unk_b3211 $atom:id5 $atom:id17 $atom:id2 $atom:id6 + $improper:id10 @improper:type10_unk_b3211 $atom:id5 $atom:id18 $atom:id6 $atom:id2 + $improper:id11 @improper:type11_unk_b3211 $atom:id6 $atom:id19 $atom:id5 $atom:id7 + $improper:id12 @improper:type12_unk_b3211 $atom:id6 $atom:id20 $atom:id5 $atom:id7 + } +} # end of "C5H14NO+ inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C5H14NO+.pdb b/electrolytes/ff/C5H14NO+.pdb new file mode 100644 index 0000000..aa426be --- /dev/null +++ b/electrolytes/ff/C5H14NO+.pdb @@ -0,0 +1,44 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 N01 UNK 1 -0.527 1.000 0.000 +ATOM 3 C02 UNK 1 -1.003 1.000 1.454 +ATOM 4 C03 UNK 1 -1.020 2.267 -0.684 +ATOM 5 C04 UNK 1 -0.997 -0.273 -0.753 +ATOM 6 C05 UNK 1 -2.522 -0.441 -0.851 +ATOM 7 O06 UNK 1 -3.096 -0.621 0.440 +ATOM 8 H07 UNK 1 1.349 1.893 0.527 +ATOM 9 H08 UNK 1 1.344 1.013 -1.038 +ATOM 10 H09 UNK 1 1.345 0.096 0.511 +ATOM 11 H0A UNK 1 -0.468 1.794 1.985 +ATOM 12 H0B UNK 1 -0.772 0.027 1.897 +ATOM 13 H0C UNK 1 -2.072 1.219 1.485 +ATOM 14 H0D UNK 1 -0.569 3.126 -0.179 +ATOM 15 H0E UNK 1 -2.107 2.318 -0.600 +ATOM 16 H0F UNK 1 -0.710 2.232 -1.731 +ATOM 17 H0G UNK 1 -0.565 -1.121 -0.212 +ATOM 18 H0H UNK 1 -0.562 -0.223 -1.759 +ATOM 19 H0I UNK 1 -2.755 -1.323 -1.458 +ATOM 20 H0J UNK 1 -2.997 0.419 -1.330 +ATOM 21 H0K UNK 1 -3.369 -1.554 0.527 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 2 4 +CONECT 2 5 +CONECT 5 6 +CONECT 6 7 +CONECT 1 8 +CONECT 1 9 +CONECT 1 10 +CONECT 3 11 +CONECT 3 12 +CONECT 3 13 +CONECT 4 14 +CONECT 4 15 +CONECT 4 16 +CONECT 5 17 +CONECT 5 18 +CONECT 6 19 +CONECT 6 20 +CONECT 7 21 +END \ No newline at end of file diff --git a/electrolytes/ff/C5H4F8O.lt b/electrolytes/ff/C5H4F8O.lt new file mode 100644 index 0000000..2f8aca2 --- /dev/null +++ b/electrolytes/ff/C5H4F8O.lt @@ -0,0 +1,266 @@ +C5H4F8O inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_0e8d0 @atom:type1_c_unk_0e8d0 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_0e8d0 @atom:type2_c_unk_0e8d0 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_0e8d0 @atom:type3_c_unk_0e8d0 0.066 3.5000000 + pair_coeff @atom:type4_f_unk_0e8d0 @atom:type4_f_unk_0e8d0 0.060 2.9000000 + pair_coeff @atom:type5_f_unk_0e8d0 @atom:type5_f_unk_0e8d0 0.060 2.9000000 + pair_coeff @atom:type6_f_unk_0e8d0 @atom:type6_f_unk_0e8d0 0.060 2.9000000 + pair_coeff @atom:type7_f_unk_0e8d0 @atom:type7_f_unk_0e8d0 0.060 2.9000000 + pair_coeff @atom:type8_o_unk_0e8d0 @atom:type8_o_unk_0e8d0 0.140 2.9000000 + pair_coeff @atom:type9_c_unk_0e8d0 @atom:type9_c_unk_0e8d0 0.066 3.5000000 + pair_coeff @atom:type10_c_unk_0e8d0 @atom:type10_c_unk_0e8d0 0.066 3.5000000 + pair_coeff @atom:type11_f_unk_0e8d0 @atom:type11_f_unk_0e8d0 0.060 2.9000000 + pair_coeff @atom:type12_f_unk_0e8d0 @atom:type12_f_unk_0e8d0 0.060 2.9000000 + pair_coeff @atom:type13_f_unk_0e8d0 @atom:type13_f_unk_0e8d0 0.060 2.9000000 + pair_coeff @atom:type14_f_unk_0e8d0 @atom:type14_f_unk_0e8d0 0.060 2.9000000 + pair_coeff @atom:type15_h_unk_0e8d0 @atom:type15_h_unk_0e8d0 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_0e8d0 @atom:type16_h_unk_0e8d0 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_0e8d0 @atom:type17_h_unk_0e8d0 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_0e8d0 @atom:type18_h_unk_0e8d0 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_0e8d0 268.0000 1.5290 + bond_coeff @bond:type2_unk_0e8d0 268.0000 1.5290 + bond_coeff @bond:type3_unk_0e8d0 367.0000 1.3600 + bond_coeff @bond:type4_unk_0e8d0 367.0000 1.3600 + bond_coeff @bond:type5_unk_0e8d0 367.0000 1.3600 + bond_coeff @bond:type6_unk_0e8d0 367.0000 1.3600 + bond_coeff @bond:type7_unk_0e8d0 320.0000 1.4100 + bond_coeff @bond:type8_unk_0e8d0 320.0000 1.4100 + bond_coeff @bond:type9_unk_0e8d0 268.0000 1.5290 + bond_coeff @bond:type10_unk_0e8d0 367.0000 1.3600 + bond_coeff @bond:type11_unk_0e8d0 367.0000 1.3600 + bond_coeff @bond:type12_unk_0e8d0 367.0000 1.3600 + bond_coeff @bond:type13_unk_0e8d0 367.0000 1.3600 + bond_coeff @bond:type14_unk_0e8d0 340.0000 1.0900 + bond_coeff @bond:type15_unk_0e8d0 340.0000 1.0900 + bond_coeff @bond:type16_unk_0e8d0 340.0000 1.0900 + bond_coeff @bond:type17_unk_0e8d0 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_0e8d0 58.350 112.700 + angle_coeff @angle:type2_unk_0e8d0 50.000 109.500 + angle_coeff @angle:type3_unk_0e8d0 50.000 109.500 + angle_coeff @angle:type4_unk_0e8d0 50.000 109.500 + angle_coeff @angle:type5_unk_0e8d0 50.000 109.500 + angle_coeff @angle:type6_unk_0e8d0 50.000 109.500 + angle_coeff @angle:type7_unk_0e8d0 60.000 109.500 + angle_coeff @angle:type8_unk_0e8d0 50.000 109.500 + angle_coeff @angle:type9_unk_0e8d0 50.000 109.500 + angle_coeff @angle:type10_unk_0e8d0 50.000 109.500 + angle_coeff @angle:type11_unk_0e8d0 70.000 109.900 + angle_coeff @angle:type12_unk_0e8d0 70.000 109.900 + angle_coeff @angle:type13_unk_0e8d0 37.500 110.700 + angle_coeff @angle:type14_unk_0e8d0 37.500 110.700 + angle_coeff @angle:type15_unk_0e8d0 37.500 110.700 + angle_coeff @angle:type16_unk_0e8d0 37.500 110.700 + angle_coeff @angle:type17_unk_0e8d0 77.000 109.100 + angle_coeff @angle:type18_unk_0e8d0 50.000 109.500 + angle_coeff @angle:type19_unk_0e8d0 50.000 109.500 + angle_coeff @angle:type20_unk_0e8d0 35.000 109.500 + angle_coeff @angle:type21_unk_0e8d0 40.000 107.000 + angle_coeff @angle:type22_unk_0e8d0 40.000 107.000 + angle_coeff @angle:type23_unk_0e8d0 40.000 107.000 + angle_coeff @angle:type24_unk_0e8d0 77.000 109.100 + angle_coeff @angle:type25_unk_0e8d0 35.000 109.500 + angle_coeff @angle:type26_unk_0e8d0 33.000 107.800 + angle_coeff @angle:type27_unk_0e8d0 50.000 109.500 + angle_coeff @angle:type28_unk_0e8d0 77.000 109.100 + angle_coeff @angle:type29_unk_0e8d0 50.000 109.500 + angle_coeff @angle:type30_unk_0e8d0 77.000 109.100 + angle_coeff @angle:type31_unk_0e8d0 40.000 107.000 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_0e8d0 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_0e8d0 opls 1.711 -0.500 0.663 0.000 + dihedral_coeff @dihedral:type3_unk_0e8d0 opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type4_unk_0e8d0 opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type5_unk_0e8d0 opls 0.000 0.000 0.540 0.000 + dihedral_coeff @dihedral:type6_unk_0e8d0 opls -2.500 0.000 0.250 0.000 + dihedral_coeff @dihedral:type7_unk_0e8d0 opls 0.000 5.124 0.000 0.000 + dihedral_coeff @dihedral:type8_unk_0e8d0 opls -2.500 0.000 0.250 0.000 + dihedral_coeff @dihedral:type9_unk_0e8d0 opls -2.500 0.000 0.250 0.000 + dihedral_coeff @dihedral:type10_unk_0e8d0 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type11_unk_0e8d0 opls 0.000 0.000 0.540 0.000 + dihedral_coeff @dihedral:type12_unk_0e8d0 opls 0.000 0.000 0.360 0.000 + dihedral_coeff @dihedral:type13_unk_0e8d0 opls -2.500 0.000 0.250 0.000 + dihedral_coeff @dihedral:type14_unk_0e8d0 opls 0.000 0.000 0.360 0.000 + dihedral_coeff @dihedral:type15_unk_0e8d0 opls 0.000 0.000 0.540 0.000 + dihedral_coeff @dihedral:type16_unk_0e8d0 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type17_unk_0e8d0 opls 0.000 0.000 0.360 0.000 + dihedral_coeff @dihedral:type18_unk_0e8d0 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type19_unk_0e8d0 opls 0.000 0.000 0.360 0.000 + dihedral_coeff @dihedral:type20_unk_0e8d0 opls -2.500 0.000 0.250 0.000 + dihedral_coeff @dihedral:type21_unk_0e8d0 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type22_unk_0e8d0 opls 0.000 0.000 0.540 0.000 + dihedral_coeff @dihedral:type23_unk_0e8d0 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type24_unk_0e8d0 opls -2.500 0.000 0.250 0.000 + dihedral_coeff @dihedral:type25_unk_0e8d0 opls -2.500 0.000 0.250 0.000 + dihedral_coeff @dihedral:type26_unk_0e8d0 opls -2.500 0.000 0.250 0.000 + dihedral_coeff @dihedral:type27_unk_0e8d0 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type28_unk_0e8d0 opls 0.000 0.000 0.360 0.000 + dihedral_coeff @dihedral:type29_unk_0e8d0 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type30_unk_0e8d0 opls 0.000 5.124 0.000 0.000 + dihedral_coeff @dihedral:type31_unk_0e8d0 opls 0.000 0.000 0.360 0.000 + dihedral_coeff @dihedral:type32_unk_0e8d0 opls 0.000 0.000 0.360 0.000 + dihedral_coeff @dihedral:type33_unk_0e8d0 opls 0.000 0.000 0.360 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_0e8d0 0.000 -1 2 + improper_coeff @improper:type2_unk_0e8d0 0.000 -1 2 + improper_coeff @improper:type3_unk_0e8d0 0.000 -1 2 + improper_coeff @improper:type4_unk_0e8d0 0.000 -1 2 + improper_coeff @improper:type5_unk_0e8d0 0.000 -1 2 + improper_coeff @improper:type6_unk_0e8d0 0.000 -1 2 + improper_coeff @improper:type7_unk_0e8d0 0.000 -1 2 + improper_coeff @improper:type8_unk_0e8d0 0.000 -1 2 + improper_coeff @improper:type9_unk_0e8d0 0.000 -1 2 + improper_coeff @improper:type10_unk_0e8d0 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_0e8d0 12.011 + @atom:type2_c_unk_0e8d0 12.011 + @atom:type3_c_unk_0e8d0 12.011 + @atom:type4_f_unk_0e8d0 18.998 + @atom:type5_f_unk_0e8d0 18.998 + @atom:type6_f_unk_0e8d0 18.998 + @atom:type7_f_unk_0e8d0 18.998 + @atom:type8_o_unk_0e8d0 15.999 + @atom:type9_c_unk_0e8d0 12.011 + @atom:type10_c_unk_0e8d0 12.011 + @atom:type11_f_unk_0e8d0 18.998 + @atom:type12_f_unk_0e8d0 18.998 + @atom:type13_f_unk_0e8d0 18.998 + @atom:type14_f_unk_0e8d0 18.998 + @atom:type15_h_unk_0e8d0 1.008 + @atom:type16_h_unk_0e8d0 1.008 + @atom:type17_h_unk_0e8d0 1.008 + @atom:type18_h_unk_0e8d0 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_0e8d0 -0.07280000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_0e8d0 0.23540000 -0.527 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_0e8d0 0.18900000 -1.102 1.00000 1.40783 + $atom:id4 $mol:m1 @atom:type4_f_unk_0e8d0 -0.15140000 -0.663 2.08078 2.10623 + $atom:id5 $mol:m1 @atom:type5_f_unk_0e8d0 -0.15140000 -2.459 1.09236 1.37402 + $atom:id6 $mol:m1 @atom:type6_f_unk_0e8d0 -0.13450000 -0.956 2.08521 -0.70041 + $atom:id7 $mol:m1 @atom:type7_f_unk_0e8d0 -0.13450000 -0.963 -0.09517 -0.68498 + $atom:id8 $mol:m1 @atom:type8_o_unk_0e8d0 -0.39860000 1.519 -0.12941 0.71210 + $atom:id9 $mol:m1 @atom:type9_c_unk_0e8d0 0.37120000 2.950 -0.13031 0.71068 + $atom:id10 $mol:m1 @atom:type10_c_unk_0e8d0 0.22200000 3.522 -1.36575 1.41241 + $atom:id11 $mol:m1 @atom:type11_f_unk_0e8d0 -0.13640000 4.881 -1.35184 1.40450 + $atom:id12 $mol:m1 @atom:type12_f_unk_0e8d0 -0.13640000 3.145 -1.40217 2.71970 + $atom:id13 $mol:m1 @atom:type13_f_unk_0e8d0 -0.14620000 3.357 -0.09307 -0.58415 + $atom:id14 $mol:m1 @atom:type14_f_unk_0e8d0 -0.14620000 3.365 1.01681 1.29983 + $atom:id15 $mol:m1 @atom:type15_h_unk_0e8d0 0.14380000 1.366 1.92923 0.45080 + $atom:id16 $mol:m1 @atom:type16_h_unk_0e8d0 0.14380000 1.345 0.96343 -1.03932 + $atom:id17 $mol:m1 @atom:type17_h_unk_0e8d0 0.15170000 -0.842 0.09411 1.96190 + $atom:id18 $mol:m1 @atom:type18_h_unk_0e8d0 0.15170000 3.181 -2.28715 0.93195 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_0e8d0 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_0e8d0 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_0e8d0 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_0e8d0 $atom:id5 $atom:id3 + $bond:id5 @bond:type5_unk_0e8d0 $atom:id6 $atom:id2 + $bond:id6 @bond:type6_unk_0e8d0 $atom:id7 $atom:id2 + $bond:id7 @bond:type7_unk_0e8d0 $atom:id8 $atom:id1 + $bond:id8 @bond:type8_unk_0e8d0 $atom:id9 $atom:id8 + $bond:id9 @bond:type9_unk_0e8d0 $atom:id10 $atom:id9 + $bond:id10 @bond:type10_unk_0e8d0 $atom:id11 $atom:id10 + $bond:id11 @bond:type11_unk_0e8d0 $atom:id12 $atom:id10 + $bond:id12 @bond:type12_unk_0e8d0 $atom:id13 $atom:id9 + $bond:id13 @bond:type13_unk_0e8d0 $atom:id14 $atom:id9 + $bond:id14 @bond:type14_unk_0e8d0 $atom:id15 $atom:id1 + $bond:id15 @bond:type15_unk_0e8d0 $atom:id16 $atom:id1 + $bond:id16 @bond:type16_unk_0e8d0 $atom:id17 $atom:id3 + $bond:id17 @bond:type17_unk_0e8d0 $atom:id18 $atom:id10 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_0e8d0 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_0e8d0 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_0e8d0 $atom:id2 $atom:id3 $atom:id5 + $angle:id4 @angle:type4_unk_0e8d0 $atom:id1 $atom:id2 $atom:id6 + $angle:id5 @angle:type5_unk_0e8d0 $atom:id1 $atom:id2 $atom:id7 + $angle:id6 @angle:type6_unk_0e8d0 $atom:id2 $atom:id1 $atom:id8 + $angle:id7 @angle:type7_unk_0e8d0 $atom:id1 $atom:id8 $atom:id9 + $angle:id8 @angle:type8_unk_0e8d0 $atom:id8 $atom:id9 $atom:id10 + $angle:id9 @angle:type9_unk_0e8d0 $atom:id9 $atom:id10 $atom:id11 + $angle:id10 @angle:type10_unk_0e8d0 $atom:id9 $atom:id10 $atom:id12 + $angle:id11 @angle:type11_unk_0e8d0 $atom:id8 $atom:id9 $atom:id13 + $angle:id12 @angle:type12_unk_0e8d0 $atom:id8 $atom:id9 $atom:id14 + $angle:id13 @angle:type13_unk_0e8d0 $atom:id2 $atom:id1 $atom:id15 + $angle:id14 @angle:type14_unk_0e8d0 $atom:id2 $atom:id1 $atom:id16 + $angle:id15 @angle:type15_unk_0e8d0 $atom:id2 $atom:id3 $atom:id17 + $angle:id16 @angle:type16_unk_0e8d0 $atom:id9 $atom:id10 $atom:id18 + $angle:id17 @angle:type17_unk_0e8d0 $atom:id13 $atom:id9 $atom:id14 + $angle:id18 @angle:type18_unk_0e8d0 $atom:id10 $atom:id9 $atom:id14 + $angle:id19 @angle:type19_unk_0e8d0 $atom:id10 $atom:id9 $atom:id13 + $angle:id20 @angle:type20_unk_0e8d0 $atom:id8 $atom:id1 $atom:id16 + $angle:id21 @angle:type21_unk_0e8d0 $atom:id12 $atom:id10 $atom:id18 + $angle:id22 @angle:type22_unk_0e8d0 $atom:id11 $atom:id10 $atom:id18 + $angle:id23 @angle:type23_unk_0e8d0 $atom:id5 $atom:id3 $atom:id17 + $angle:id24 @angle:type24_unk_0e8d0 $atom:id4 $atom:id3 $atom:id5 + $angle:id25 @angle:type25_unk_0e8d0 $atom:id8 $atom:id1 $atom:id15 + $angle:id26 @angle:type26_unk_0e8d0 $atom:id15 $atom:id1 $atom:id16 + $angle:id27 @angle:type27_unk_0e8d0 $atom:id3 $atom:id2 $atom:id6 + $angle:id28 @angle:type28_unk_0e8d0 $atom:id6 $atom:id2 $atom:id7 + $angle:id29 @angle:type29_unk_0e8d0 $atom:id3 $atom:id2 $atom:id7 + $angle:id30 @angle:type30_unk_0e8d0 $atom:id11 $atom:id10 $atom:id12 + $angle:id31 @angle:type31_unk_0e8d0 $atom:id4 $atom:id3 $atom:id17 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_0e8d0 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_0e8d0 $atom:id8 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id3 @dihedral:type3_unk_0e8d0 $atom:id9 $atom:id8 $atom:id1 $atom:id2 + $dihedral:id4 @dihedral:type4_unk_0e8d0 $atom:id10 $atom:id9 $atom:id8 $atom:id1 + $dihedral:id5 @dihedral:type5_unk_0e8d0 $atom:id11 $atom:id10 $atom:id9 $atom:id8 + $dihedral:id6 @dihedral:type6_unk_0e8d0 $atom:id13 $atom:id9 $atom:id10 $atom:id11 + $dihedral:id7 @dihedral:type7_unk_0e8d0 $atom:id13 $atom:id9 $atom:id8 $atom:id1 + $dihedral:id8 @dihedral:type8_unk_0e8d0 $atom:id7 $atom:id2 $atom:id3 $atom:id5 + $dihedral:id9 @dihedral:type9_unk_0e8d0 $atom:id13 $atom:id9 $atom:id10 $atom:id12 + $dihedral:id10 @dihedral:type10_unk_0e8d0 $atom:id5 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id11 @dihedral:type11_unk_0e8d0 $atom:id8 $atom:id1 $atom:id2 $atom:id6 + $dihedral:id12 @dihedral:type12_unk_0e8d0 $atom:id16 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id13 @dihedral:type13_unk_0e8d0 $atom:id6 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id14 @dihedral:type14_unk_0e8d0 $atom:id17 $atom:id3 $atom:id2 $atom:id6 + $dihedral:id15 @dihedral:type15_unk_0e8d0 $atom:id12 $atom:id10 $atom:id9 $atom:id8 + $dihedral:id16 @dihedral:type16_unk_0e8d0 $atom:id15 $atom:id1 $atom:id8 $atom:id9 + $dihedral:id17 @dihedral:type17_unk_0e8d0 $atom:id18 $atom:id10 $atom:id9 $atom:id14 + $dihedral:id18 @dihedral:type18_unk_0e8d0 $atom:id17 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id19 @dihedral:type19_unk_0e8d0 $atom:id17 $atom:id3 $atom:id2 $atom:id7 + $dihedral:id20 @dihedral:type20_unk_0e8d0 $atom:id14 $atom:id9 $atom:id10 $atom:id12 + $dihedral:id21 @dihedral:type21_unk_0e8d0 $atom:id18 $atom:id10 $atom:id9 $atom:id8 + $dihedral:id22 @dihedral:type22_unk_0e8d0 $atom:id8 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id23 @dihedral:type23_unk_0e8d0 $atom:id16 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id24 @dihedral:type24_unk_0e8d0 $atom:id14 $atom:id9 $atom:id10 $atom:id11 + $dihedral:id25 @dihedral:type25_unk_0e8d0 $atom:id6 $atom:id2 $atom:id3 $atom:id5 + $dihedral:id26 @dihedral:type26_unk_0e8d0 $atom:id7 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id27 @dihedral:type27_unk_0e8d0 $atom:id16 $atom:id1 $atom:id8 $atom:id9 + $dihedral:id28 @dihedral:type28_unk_0e8d0 $atom:id18 $atom:id10 $atom:id9 $atom:id13 + $dihedral:id29 @dihedral:type29_unk_0e8d0 $atom:id15 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id30 @dihedral:type30_unk_0e8d0 $atom:id14 $atom:id9 $atom:id8 $atom:id1 + $dihedral:id31 @dihedral:type31_unk_0e8d0 $atom:id15 $atom:id1 $atom:id2 $atom:id6 + $dihedral:id32 @dihedral:type32_unk_0e8d0 $atom:id15 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id33 @dihedral:type33_unk_0e8d0 $atom:id16 $atom:id1 $atom:id2 $atom:id6 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_0e8d0 $atom:id3 $atom:id2 $atom:id4 $atom:id5 + $improper:id2 @improper:type2_unk_0e8d0 $atom:id2 $atom:id1 $atom:id3 $atom:id6 + $improper:id3 @improper:type3_unk_0e8d0 $atom:id2 $atom:id1 $atom:id3 $atom:id7 + $improper:id4 @improper:type4_unk_0e8d0 $atom:id10 $atom:id9 $atom:id11 $atom:id12 + $improper:id5 @improper:type5_unk_0e8d0 $atom:id9 $atom:id10 $atom:id13 $atom:id8 + $improper:id6 @improper:type6_unk_0e8d0 $atom:id9 $atom:id10 $atom:id14 $atom:id8 + $improper:id7 @improper:type7_unk_0e8d0 $atom:id1 $atom:id2 $atom:id15 $atom:id8 + $improper:id8 @improper:type8_unk_0e8d0 $atom:id1 $atom:id2 $atom:id8 $atom:id16 + $improper:id9 @improper:type9_unk_0e8d0 $atom:id3 $atom:id17 $atom:id2 $atom:id4 + $improper:id10 @improper:type10_unk_0e8d0 $atom:id10 $atom:id9 $atom:id18 $atom:id11 + } +} # end of "C5H4F8O inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C5H4F8O.pdb b/electrolytes/ff/C5H4F8O.pdb new file mode 100644 index 0000000..a8f4931 --- /dev/null +++ b/electrolytes/ff/C5H4F8O.pdb @@ -0,0 +1,38 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.527 1.000 0.000 +ATOM 3 C02 UNK 1 -1.102 1.000 1.408 +ATOM 4 F03 UNK 1 -0.663 2.081 2.106 +ATOM 5 F04 UNK 1 -2.459 1.092 1.374 +ATOM 6 F05 UNK 1 -0.956 2.085 -0.700 +ATOM 7 F06 UNK 1 -0.963 -0.095 -0.685 +ATOM 8 O07 UNK 1 1.519 -0.129 0.712 +ATOM 9 C08 UNK 1 2.950 -0.130 0.711 +ATOM 10 C09 UNK 1 3.522 -1.366 1.412 +ATOM 11 F0A UNK 1 4.881 -1.352 1.404 +ATOM 12 F0B UNK 1 3.145 -1.402 2.720 +ATOM 13 F0C UNK 1 3.357 -0.093 -0.584 +ATOM 14 F0D UNK 1 3.365 1.017 1.300 +ATOM 15 H0E UNK 1 1.366 1.929 0.451 +ATOM 16 H0F UNK 1 1.345 0.963 -1.039 +ATOM 17 H0G UNK 1 -0.842 0.094 1.962 +ATOM 18 H0H UNK 1 3.181 -2.287 0.932 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 3 5 +CONECT 2 6 +CONECT 2 7 +CONECT 1 8 +CONECT 8 9 +CONECT 9 10 +CONECT 10 11 +CONECT 10 12 +CONECT 9 13 +CONECT 9 14 +CONECT 1 15 +CONECT 1 16 +CONECT 3 17 +CONECT 10 18 +END \ No newline at end of file diff --git a/electrolytes/ff/C5H5N.pdb b/electrolytes/ff/C5H5N.pdb new file mode 100644 index 0000000..c5d0165 --- /dev/null +++ b/electrolytes/ff/C5H5N.pdb @@ -0,0 +1,25 @@ +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-09-18 +HETATM 1 N1 UNL 1 -1.390 0.093 -0.761 1.00 0.00 N +HETATM 2 C1 UNL 1 -0.637 1.217 -0.614 1.00 0.00 C +HETATM 3 C2 UNL 1 0.590 1.155 0.053 1.00 0.00 C +HETATM 4 C3 UNL 1 1.028 -0.069 0.563 1.00 0.00 C +HETATM 5 C4 UNL 1 0.240 -1.211 0.401 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.980 -1.108 -0.272 1.00 0.00 C +HETATM 7 H1 UNL 1 -0.990 2.158 -1.014 1.00 0.00 H +HETATM 8 H2 UNL 1 1.193 2.046 0.173 1.00 0.00 H +HETATM 9 H3 UNL 1 1.976 -0.133 1.082 1.00 0.00 H +HETATM 10 H4 UNL 1 0.571 -2.164 0.793 1.00 0.00 H +HETATM 11 H5 UNL 1 -1.602 -1.984 -0.405 1.00 0.00 H +TER 12 UNL 1 +CONECT 1 2 6 +CONECT 2 1 3 7 +CONECT 3 2 4 8 +CONECT 4 3 5 9 +CONECT 5 4 6 10 +CONECT 6 1 5 11 +CONECT 7 2 +CONECT 8 3 +CONECT 9 4 +CONECT 10 5 +CONECT 11 6 +END diff --git a/electrolytes/ff/C6H11N2+.lt b/electrolytes/ff/C6H11N2+.lt new file mode 100644 index 0000000..bccb4f5 --- /dev/null +++ b/electrolytes/ff/C6H11N2+.lt @@ -0,0 +1,295 @@ +C6H11N2+ inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_edadc @atom:type1_c_unk_edadc 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_edadc @atom:type2_c_unk_edadc 0.066 3.5000000 + pair_coeff @atom:type3_n_unk_edadc @atom:type3_n_unk_edadc 0.170 3.2500000 + pair_coeff @atom:type4_c_unk_edadc @atom:type4_c_unk_edadc 0.070 3.5500000 + pair_coeff @atom:type5_c_unk_edadc @atom:type5_c_unk_edadc 0.070 3.5500000 + pair_coeff @atom:type6_n_unk_edadc @atom:type6_n_unk_edadc 0.170 3.2500000 + pair_coeff @atom:type7_c_unk_edadc @atom:type7_c_unk_edadc 0.070 3.5500000 + pair_coeff @atom:type8_c_unk_edadc @atom:type8_c_unk_edadc 0.066 3.5000000 + pair_coeff @atom:type9_h_unk_edadc @atom:type9_h_unk_edadc 0.030 2.5000000 + pair_coeff @atom:type10_h_unk_edadc @atom:type10_h_unk_edadc 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_edadc @atom:type11_h_unk_edadc 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_edadc @atom:type12_h_unk_edadc 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_edadc @atom:type13_h_unk_edadc 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_edadc @atom:type14_h_unk_edadc 0.030 2.4200000 + pair_coeff @atom:type15_h_unk_edadc @atom:type15_h_unk_edadc 0.030 2.4200000 + pair_coeff @atom:type16_h_unk_edadc @atom:type16_h_unk_edadc 0.030 2.4200000 + pair_coeff @atom:type17_h_unk_edadc @atom:type17_h_unk_edadc 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_edadc @atom:type18_h_unk_edadc 0.030 2.5000000 + pair_coeff @atom:type19_h_unk_edadc @atom:type19_h_unk_edadc 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_edadc 268.0000 1.5290 + bond_coeff @bond:type2_unk_edadc 337.0000 1.4750 + bond_coeff @bond:type3_unk_edadc 427.0000 1.3810 + bond_coeff @bond:type4_unk_edadc 512.0000 1.3750 + bond_coeff @bond:type5_unk_edadc 427.0000 1.3810 + bond_coeff @bond:type6_unk_edadc 477.0000 1.3430 + bond_coeff @bond:type7_unk_edadc 337.0000 1.4750 + bond_coeff @bond:type8_unk_edadc 340.0000 1.0900 + bond_coeff @bond:type9_unk_edadc 340.0000 1.0900 + bond_coeff @bond:type10_unk_edadc 340.0000 1.0900 + bond_coeff @bond:type11_unk_edadc 340.0000 1.0900 + bond_coeff @bond:type12_unk_edadc 340.0000 1.0900 + bond_coeff @bond:type13_unk_edadc 367.0000 1.0800 + bond_coeff @bond:type14_unk_edadc 367.0000 1.0800 + bond_coeff @bond:type15_unk_edadc 367.0000 1.0800 + bond_coeff @bond:type16_unk_edadc 340.0000 1.0900 + bond_coeff @bond:type17_unk_edadc 340.0000 1.0900 + bond_coeff @bond:type18_unk_edadc 340.0000 1.0900 + bond_coeff @bond:type19_unk_edadc 477.0000 1.3430 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_edadc 51.650 110.580 + angle_coeff @angle:type2_unk_edadc 63.000 112.400 + angle_coeff @angle:type3_unk_edadc 70.000 120.000 + angle_coeff @angle:type4_unk_edadc 70.000 120.000 + angle_coeff @angle:type5_unk_edadc 63.000 112.400 + angle_coeff @angle:type6_unk_edadc 63.000 112.400 + angle_coeff @angle:type7_unk_edadc 37.500 110.700 + angle_coeff @angle:type8_unk_edadc 37.500 110.700 + angle_coeff @angle:type9_unk_edadc 37.500 110.700 + angle_coeff @angle:type10_unk_edadc 37.500 110.700 + angle_coeff @angle:type11_unk_edadc 37.500 110.700 + angle_coeff @angle:type12_unk_edadc 35.000 121.600 + angle_coeff @angle:type13_unk_edadc 35.000 130.700 + angle_coeff @angle:type14_unk_edadc 35.000 120.000 + angle_coeff @angle:type15_unk_edadc 35.000 109.500 + angle_coeff @angle:type16_unk_edadc 35.000 109.500 + angle_coeff @angle:type17_unk_edadc 35.000 109.500 + angle_coeff @angle:type18_unk_edadc 35.000 130.700 + angle_coeff @angle:type19_unk_edadc 33.000 107.800 + angle_coeff @angle:type20_unk_edadc 33.000 107.800 + angle_coeff @angle:type21_unk_edadc 70.000 109.800 + angle_coeff @angle:type22_unk_edadc 33.000 107.800 + angle_coeff @angle:type23_unk_edadc 70.000 109.800 + angle_coeff @angle:type24_unk_edadc 70.000 120.000 + angle_coeff @angle:type25_unk_edadc 35.000 121.600 + angle_coeff @angle:type26_unk_edadc 63.000 112.400 + angle_coeff @angle:type27_unk_edadc 35.000 109.500 + angle_coeff @angle:type28_unk_edadc 33.000 107.800 + angle_coeff @angle:type29_unk_edadc 33.000 107.800 + angle_coeff @angle:type30_unk_edadc 35.000 109.500 + angle_coeff @angle:type31_unk_edadc 33.000 107.800 + angle_coeff @angle:type32_unk_edadc 33.000 107.800 + angle_coeff @angle:type33_unk_edadc 35.000 120.000 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_edadc opls 1.000 -0.350 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_edadc opls 0.000 5.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_edadc opls 0.000 10.750 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_edadc opls -1.013 -0.709 0.473 0.000 + dihedral_coeff @dihedral:type5_unk_edadc opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_edadc opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type7_unk_edadc opls 0.000 5.000 0.000 0.000 + dihedral_coeff @dihedral:type8_unk_edadc opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_edadc opls 0.000 5.000 0.000 0.000 + dihedral_coeff @dihedral:type10_unk_edadc opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type11_unk_edadc opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type12_unk_edadc opls 0.000 5.000 0.000 0.000 + dihedral_coeff @dihedral:type13_unk_edadc opls -1.013 -0.709 0.473 0.000 + dihedral_coeff @dihedral:type14_unk_edadc opls 0.000 10.000 0.000 0.000 + dihedral_coeff @dihedral:type15_unk_edadc opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type16_unk_edadc opls 0.000 10.000 0.000 0.000 + dihedral_coeff @dihedral:type17_unk_edadc opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type18_unk_edadc opls 0.000 10.000 0.000 0.000 + dihedral_coeff @dihedral:type19_unk_edadc opls -1.000 -0.350 0.000 0.000 + dihedral_coeff @dihedral:type20_unk_edadc opls 0.000 10.000 0.000 0.000 + dihedral_coeff @dihedral:type21_unk_edadc opls 0.000 10.000 0.000 0.000 + dihedral_coeff @dihedral:type22_unk_edadc opls 0.000 10.750 0.000 0.000 + dihedral_coeff @dihedral:type23_unk_edadc opls 0.000 5.000 0.000 0.000 + dihedral_coeff @dihedral:type24_unk_edadc opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type25_unk_edadc opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type26_unk_edadc opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type27_unk_edadc opls 0.000 5.000 0.000 0.000 + dihedral_coeff @dihedral:type28_unk_edadc opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type29_unk_edadc opls 0.000 10.000 0.000 0.000 + dihedral_coeff @dihedral:type30_unk_edadc opls 0.000 10.750 0.000 0.000 + dihedral_coeff @dihedral:type31_unk_edadc opls 0.000 5.000 0.000 0.000 + dihedral_coeff @dihedral:type32_unk_edadc opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type33_unk_edadc opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type34_unk_edadc opls -1.013 -0.709 0.473 0.000 + dihedral_coeff @dihedral:type35_unk_edadc opls 0.000 10.000 0.000 0.000 + dihedral_coeff @dihedral:type36_unk_edadc opls 0.000 10.000 0.000 0.000 + dihedral_coeff @dihedral:type37_unk_edadc opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type38_unk_edadc opls 0.000 5.000 0.000 0.000 + dihedral_coeff @dihedral:type39_unk_edadc opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type40_unk_edadc opls 0.000 10.750 0.000 0.000 + dihedral_coeff @dihedral:type41_unk_edadc opls 0.000 0.000 0.300 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_edadc 0.000 -1 2 + improper_coeff @improper:type2_unk_edadc 0.000 -1 2 + improper_coeff @improper:type3_unk_edadc 0.000 -1 2 + improper_coeff @improper:type4_unk_edadc 0.000 -1 2 + improper_coeff @improper:type5_unk_edadc 0.000 -1 2 + improper_coeff @improper:type6_unk_edadc 0.000 -1 2 + improper_coeff @improper:type7_unk_edadc 2.500 -1 2 + improper_coeff @improper:type8_unk_edadc 2.500 -1 2 + improper_coeff @improper:type9_unk_edadc 2.500 -1 2 + improper_coeff @improper:type10_unk_edadc 0.000 -1 2 + improper_coeff @improper:type11_unk_edadc 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_edadc 12.011 + @atom:type2_c_unk_edadc 12.011 + @atom:type3_n_unk_edadc 14.007 + @atom:type4_c_unk_edadc 12.011 + @atom:type5_c_unk_edadc 12.011 + @atom:type6_n_unk_edadc 14.007 + @atom:type7_c_unk_edadc 12.011 + @atom:type8_c_unk_edadc 12.011 + @atom:type9_h_unk_edadc 1.008 + @atom:type10_h_unk_edadc 1.008 + @atom:type11_h_unk_edadc 1.008 + @atom:type12_h_unk_edadc 1.008 + @atom:type13_h_unk_edadc 1.008 + @atom:type14_h_unk_edadc 1.008 + @atom:type15_h_unk_edadc 1.008 + @atom:type16_h_unk_edadc 1.008 + @atom:type17_h_unk_edadc 1.008 + @atom:type18_h_unk_edadc 1.008 + @atom:type19_h_unk_edadc 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_edadc -0.24230000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_edadc -0.00410000 -0.516 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_n_unk_edadc -0.20520000 -1.048 1.00000 1.36465 + $atom:id4 $mol:m1 @atom:type4_c_unk_edadc -0.04460000 -1.370 -0.12150 2.11273 + $atom:id5 $mol:m1 @atom:type5_c_unk_edadc -0.04590000 -1.829 0.32784 3.31810 + $atom:id6 $mol:m1 @atom:type6_n_unk_edadc -0.20550000 -1.776 1.71133 3.27388 + $atom:id7 $mol:m1 @atom:type7_c_unk_edadc 0.10340000 -1.299 2.10483 2.08359 + $atom:id8 $mol:m1 @atom:type8_c_unk_edadc -0.06090000 -2.170 2.62468 4.33836 + $atom:id9 $mol:m1 @atom:type9_h_unk_edadc 0.10980000 1.382 0.99870 -1.02518 + $atom:id10 $mol:m1 @atom:type10_h_unk_edadc 0.10980000 1.390 0.11678 0.51589 + $atom:id11 $mol:m1 @atom:type11_h_unk_edadc 0.10980000 1.388 1.88587 0.51307 + $atom:id12 $mol:m1 @atom:type12_h_unk_edadc 0.13290000 -0.898 0.11713 -0.52383 + $atom:id13 $mol:m1 @atom:type13_h_unk_edadc 0.13290000 -0.897 1.88752 -0.51689 + $atom:id14 $mol:m1 @atom:type14_h_unk_edadc 0.22960000 -1.229 -1.09905 1.68385 + $atom:id15 $mol:m1 @atom:type15_h_unk_edadc 0.22960000 -2.191 -0.16166 4.20628 + $atom:id16 $mol:m1 @atom:type16_h_unk_edadc 0.25420000 -1.146 3.12803 1.75935 + $atom:id17 $mol:m1 @atom:type17_h_unk_edadc 0.13220000 -2.585 2.06651 5.18164 + $atom:id18 $mol:m1 @atom:type18_h_unk_edadc 0.13220000 -2.925 3.31375 3.95127 + $atom:id19 $mol:m1 @atom:type19_h_unk_edadc 0.13220000 -1.290 3.18323 4.66833 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_edadc $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_edadc $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_edadc $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_edadc $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_edadc $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_edadc $atom:id7 $atom:id3 + $bond:id7 @bond:type7_unk_edadc $atom:id8 $atom:id6 + $bond:id8 @bond:type8_unk_edadc $atom:id9 $atom:id1 + $bond:id9 @bond:type9_unk_edadc $atom:id10 $atom:id1 + $bond:id10 @bond:type10_unk_edadc $atom:id11 $atom:id1 + $bond:id11 @bond:type11_unk_edadc $atom:id12 $atom:id2 + $bond:id12 @bond:type12_unk_edadc $atom:id13 $atom:id2 + $bond:id13 @bond:type13_unk_edadc $atom:id14 $atom:id4 + $bond:id14 @bond:type14_unk_edadc $atom:id15 $atom:id5 + $bond:id15 @bond:type15_unk_edadc $atom:id16 $atom:id7 + $bond:id16 @bond:type16_unk_edadc $atom:id17 $atom:id8 + $bond:id17 @bond:type17_unk_edadc $atom:id18 $atom:id8 + $bond:id18 @bond:type18_unk_edadc $atom:id19 $atom:id8 + $bond:id19 @bond:type19_unk_edadc $atom:id7 $atom:id6 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_edadc $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_edadc $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_edadc $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_edadc $atom:id4 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_edadc $atom:id2 $atom:id3 $atom:id7 + $angle:id6 @angle:type6_unk_edadc $atom:id5 $atom:id6 $atom:id8 + $angle:id7 @angle:type7_unk_edadc $atom:id2 $atom:id1 $atom:id9 + $angle:id8 @angle:type8_unk_edadc $atom:id2 $atom:id1 $atom:id10 + $angle:id9 @angle:type9_unk_edadc $atom:id2 $atom:id1 $atom:id11 + $angle:id10 @angle:type10_unk_edadc $atom:id1 $atom:id2 $atom:id12 + $angle:id11 @angle:type11_unk_edadc $atom:id1 $atom:id2 $atom:id13 + $angle:id12 @angle:type12_unk_edadc $atom:id3 $atom:id4 $atom:id14 + $angle:id13 @angle:type13_unk_edadc $atom:id4 $atom:id5 $atom:id15 + $angle:id14 @angle:type14_unk_edadc $atom:id3 $atom:id7 $atom:id16 + $angle:id15 @angle:type15_unk_edadc $atom:id6 $atom:id8 $atom:id17 + $angle:id16 @angle:type16_unk_edadc $atom:id6 $atom:id8 $atom:id18 + $angle:id17 @angle:type17_unk_edadc $atom:id6 $atom:id8 $atom:id19 + $angle:id18 @angle:type18_unk_edadc $atom:id5 $atom:id4 $atom:id14 + $angle:id19 @angle:type19_unk_edadc $atom:id12 $atom:id2 $atom:id13 + $angle:id20 @angle:type20_unk_edadc $atom:id17 $atom:id8 $atom:id19 + $angle:id21 @angle:type21_unk_edadc $atom:id5 $atom:id6 $atom:id7 + $angle:id22 @angle:type22_unk_edadc $atom:id17 $atom:id8 $atom:id18 + $angle:id23 @angle:type23_unk_edadc $atom:id4 $atom:id3 $atom:id7 + $angle:id24 @angle:type24_unk_edadc $atom:id3 $atom:id7 $atom:id6 + $angle:id25 @angle:type25_unk_edadc $atom:id6 $atom:id5 $atom:id15 + $angle:id26 @angle:type26_unk_edadc $atom:id7 $atom:id6 $atom:id8 + $angle:id27 @angle:type27_unk_edadc $atom:id3 $atom:id2 $atom:id12 + $angle:id28 @angle:type28_unk_edadc $atom:id18 $atom:id8 $atom:id19 + $angle:id29 @angle:type29_unk_edadc $atom:id10 $atom:id1 $atom:id11 + $angle:id30 @angle:type30_unk_edadc $atom:id3 $atom:id2 $atom:id13 + $angle:id31 @angle:type31_unk_edadc $atom:id9 $atom:id1 $atom:id10 + $angle:id32 @angle:type32_unk_edadc $atom:id9 $atom:id1 $atom:id11 + $angle:id33 @angle:type33_unk_edadc $atom:id6 $atom:id7 $atom:id16 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_edadc $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_edadc $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_edadc $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_edadc $atom:id9 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id5 @dihedral:type5_unk_edadc $atom:id17 $atom:id8 $atom:id6 $atom:id5 + $dihedral:id6 @dihedral:type6_unk_edadc $atom:id12 $atom:id2 $atom:id3 $atom:id7 + $dihedral:id7 @dihedral:type7_unk_edadc $atom:id7 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id8 @dihedral:type8_unk_edadc $atom:id13 $atom:id2 $atom:id3 $atom:id7 + $dihedral:id9 @dihedral:type9_unk_edadc $atom:id14 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id10 @dihedral:type10_unk_edadc $atom:id18 $atom:id8 $atom:id6 $atom:id5 + $dihedral:id11 @dihedral:type11_unk_edadc $atom:id17 $atom:id8 $atom:id6 $atom:id7 + $dihedral:id12 @dihedral:type12_unk_edadc $atom:id15 $atom:id5 $atom:id6 $atom:id8 + $dihedral:id13 @dihedral:type13_unk_edadc $atom:id11 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id14 @dihedral:type14_unk_edadc $atom:id6 $atom:id7 $atom:id3 $atom:id4 + $dihedral:id15 @dihedral:type15_unk_edadc $atom:id19 $atom:id8 $atom:id6 $atom:id5 + $dihedral:id16 @dihedral:type16_unk_edadc $atom:id6 $atom:id7 $atom:id3 $atom:id2 + $dihedral:id17 @dihedral:type17_unk_edadc $atom:id19 $atom:id8 $atom:id6 $atom:id7 + $dihedral:id18 @dihedral:type18_unk_edadc $atom:id16 $atom:id7 $atom:id6 $atom:id8 + $dihedral:id19 @dihedral:type19_unk_edadc $atom:id7 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id20 @dihedral:type20_unk_edadc $atom:id16 $atom:id7 $atom:id3 $atom:id4 + $dihedral:id21 @dihedral:type21_unk_edadc $atom:id5 $atom:id6 $atom:id7 $atom:id3 + $dihedral:id22 @dihedral:type22_unk_edadc $atom:id15 $atom:id5 $atom:id4 $atom:id14 + $dihedral:id23 @dihedral:type23_unk_edadc $atom:id8 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id24 @dihedral:type24_unk_edadc $atom:id13 $atom:id2 $atom:id1 $atom:id11 + $dihedral:id25 @dihedral:type25_unk_edadc $atom:id12 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id26 @dihedral:type26_unk_edadc $atom:id18 $atom:id8 $atom:id6 $atom:id7 + $dihedral:id27 @dihedral:type27_unk_edadc $atom:id15 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id28 @dihedral:type28_unk_edadc $atom:id13 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id29 @dihedral:type29_unk_edadc $atom:id8 $atom:id6 $atom:id7 $atom:id3 + $dihedral:id30 @dihedral:type30_unk_edadc $atom:id15 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id31 @dihedral:type31_unk_edadc $atom:id7 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id32 @dihedral:type32_unk_edadc $atom:id12 $atom:id2 $atom:id1 $atom:id11 + $dihedral:id33 @dihedral:type33_unk_edadc $atom:id13 $atom:id2 $atom:id1 $atom:id10 + $dihedral:id34 @dihedral:type34_unk_edadc $atom:id10 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id35 @dihedral:type35_unk_edadc $atom:id16 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id36 @dihedral:type36_unk_edadc $atom:id16 $atom:id7 $atom:id3 $atom:id2 + $dihedral:id37 @dihedral:type37_unk_edadc $atom:id13 $atom:id2 $atom:id1 $atom:id9 + $dihedral:id38 @dihedral:type38_unk_edadc $atom:id14 $atom:id4 $atom:id3 $atom:id7 + $dihedral:id39 @dihedral:type39_unk_edadc $atom:id12 $atom:id2 $atom:id1 $atom:id10 + $dihedral:id40 @dihedral:type40_unk_edadc $atom:id14 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id41 @dihedral:type41_unk_edadc $atom:id12 $atom:id2 $atom:id1 $atom:id9 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_edadc $atom:id3 $atom:id2 $atom:id4 $atom:id7 + $improper:id2 @improper:type2_unk_edadc $atom:id6 $atom:id5 $atom:id7 $atom:id8 + $improper:id3 @improper:type3_unk_edadc $atom:id1 $atom:id10 $atom:id9 $atom:id2 + $improper:id4 @improper:type4_unk_edadc $atom:id1 $atom:id2 $atom:id11 $atom:id9 + $improper:id5 @improper:type5_unk_edadc $atom:id2 $atom:id1 $atom:id3 $atom:id12 + $improper:id6 @improper:type6_unk_edadc $atom:id2 $atom:id1 $atom:id3 $atom:id13 + $improper:id7 @improper:type7_unk_edadc $atom:id4 $atom:id3 $atom:id5 $atom:id14 + $improper:id8 @improper:type8_unk_edadc $atom:id5 $atom:id4 $atom:id6 $atom:id15 + $improper:id9 @improper:type9_unk_edadc $atom:id7 $atom:id3 $atom:id6 $atom:id16 + $improper:id10 @improper:type10_unk_edadc $atom:id8 $atom:id17 $atom:id18 $atom:id6 + $improper:id11 @improper:type11_unk_edadc $atom:id8 $atom:id17 $atom:id19 $atom:id6 + } +} # end of "C6H11N2+ inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C6H11N2+.pdb b/electrolytes/ff/C6H11N2+.pdb new file mode 100644 index 0000000..a8d0a18 --- /dev/null +++ b/electrolytes/ff/C6H11N2+.pdb @@ -0,0 +1,41 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.516 1.000 0.000 +ATOM 3 N02 UNK 1 -1.048 1.000 1.365 +ATOM 4 C03 UNK 1 -1.370 -0.122 2.113 +ATOM 5 C04 UNK 1 -1.829 0.328 3.318 +ATOM 6 N05 UNK 1 -1.776 1.711 3.274 +ATOM 7 C06 UNK 1 -1.299 2.105 2.084 +ATOM 8 C07 UNK 1 -2.170 2.625 4.338 +ATOM 9 H08 UNK 1 1.382 0.999 -1.025 +ATOM 10 H09 UNK 1 1.390 0.117 0.516 +ATOM 11 H0A UNK 1 1.388 1.886 0.513 +ATOM 12 H0B UNK 1 -0.898 0.117 -0.524 +ATOM 13 H0C UNK 1 -0.897 1.888 -0.517 +ATOM 14 H0D UNK 1 -1.229 -1.099 1.684 +ATOM 15 H0E UNK 1 -2.191 -0.162 4.206 +ATOM 16 H0F UNK 1 -1.146 3.128 1.759 +ATOM 17 H0G UNK 1 -2.585 2.067 5.182 +ATOM 18 H0H UNK 1 -2.925 3.314 3.951 +ATOM 19 H0I UNK 1 -1.290 3.183 4.668 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 5 6 +CONECT 3 7 +CONECT 6 8 +CONECT 1 9 +CONECT 1 10 +CONECT 1 11 +CONECT 2 12 +CONECT 2 13 +CONECT 4 14 +CONECT 5 15 +CONECT 7 16 +CONECT 8 17 +CONECT 8 18 +CONECT 8 19 +CONECT 6 7 +END \ No newline at end of file diff --git a/electrolytes/ff/C6H14.pdb b/electrolytes/ff/C6H14.pdb new file mode 100644 index 0000000..0ce10f9 --- /dev/null +++ b/electrolytes/ff/C6H14.pdb @@ -0,0 +1,43 @@ +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-09-18 +HETATM 1 C1 UNL 1 2.376 -0.475 0.205 1.00 0.00 C +HETATM 2 C2 UNL 1 1.297 -0.511 -0.876 1.00 0.00 C +HETATM 3 C3 UNL 1 0.423 0.756 -0.894 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.369 1.018 0.403 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.317 -0.118 0.826 1.00 0.00 C +HETATM 6 C6 UNL 1 -2.403 -0.405 -0.210 1.00 0.00 C +HETATM 7 H1 UNL 1 3.058 -1.342 0.075 1.00 0.00 H +HETATM 8 H2 UNL 1 1.921 -0.543 1.215 1.00 0.00 H +HETATM 9 H3 UNL 1 2.973 0.458 0.129 1.00 0.00 H +HETATM 10 H4 UNL 1 1.799 -0.597 -1.864 1.00 0.00 H +HETATM 11 H5 UNL 1 0.670 -1.418 -0.752 1.00 0.00 H +HETATM 12 H6 UNL 1 -0.281 0.693 -1.750 1.00 0.00 H +HETATM 13 H7 UNL 1 1.075 1.635 -1.089 1.00 0.00 H +HETATM 14 H8 UNL 1 0.340 1.221 1.234 1.00 0.00 H +HETATM 15 H9 UNL 1 -0.965 1.946 0.266 1.00 0.00 H +HETATM 16 H10 UNL 1 -0.746 -1.046 1.039 1.00 0.00 H +HETATM 17 H11 UNL 1 -1.812 0.181 1.775 1.00 0.00 H +HETATM 18 H12 UNL 1 -3.134 -1.127 0.212 1.00 0.00 H +HETATM 19 H13 UNL 1 -2.943 0.529 -0.476 1.00 0.00 H +HETATM 20 H14 UNL 1 -1.964 -0.853 -1.125 1.00 0.00 H +TER 21 UNL 1 +CONECT 1 2 7 8 9 +CONECT 2 1 3 10 11 +CONECT 3 2 4 12 13 +CONECT 4 3 5 14 15 +CONECT 5 4 6 16 17 +CONECT 6 5 18 19 20 +CONECT 7 1 +CONECT 8 1 +CONECT 9 1 +CONECT 10 2 +CONECT 11 2 +CONECT 12 3 +CONECT 13 3 +CONECT 14 4 +CONECT 15 4 +CONECT 16 5 +CONECT 17 5 +CONECT 18 6 +CONECT 19 6 +CONECT 20 6 +END diff --git a/electrolytes/ff/C6H14O3.lt b/electrolytes/ff/C6H14O3.lt new file mode 100644 index 0000000..abfa071 --- /dev/null +++ b/electrolytes/ff/C6H14O3.lt @@ -0,0 +1,317 @@ +C6H14O3 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_bc1de @atom:type1_c_unk_bc1de 0.066 3.5000000 + pair_coeff @atom:type2_o_unk_bc1de @atom:type2_o_unk_bc1de 0.140 2.9000000 + pair_coeff @atom:type3_c_unk_bc1de @atom:type3_c_unk_bc1de 0.066 3.5000000 + pair_coeff @atom:type4_c_unk_bc1de @atom:type4_c_unk_bc1de 0.066 3.5000000 + pair_coeff @atom:type5_o_unk_bc1de @atom:type5_o_unk_bc1de 0.140 2.9000000 + pair_coeff @atom:type6_c_unk_bc1de @atom:type6_c_unk_bc1de 0.066 3.5000000 + pair_coeff @atom:type7_c_unk_bc1de @atom:type7_c_unk_bc1de 0.066 3.5000000 + pair_coeff @atom:type8_o_unk_bc1de @atom:type8_o_unk_bc1de 0.140 2.9000000 + pair_coeff @atom:type9_c_unk_bc1de @atom:type9_c_unk_bc1de 0.066 3.5000000 + pair_coeff @atom:type10_h_unk_bc1de @atom:type10_h_unk_bc1de 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_bc1de @atom:type11_h_unk_bc1de 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_bc1de @atom:type12_h_unk_bc1de 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_bc1de @atom:type13_h_unk_bc1de 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_bc1de @atom:type14_h_unk_bc1de 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_bc1de @atom:type15_h_unk_bc1de 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_bc1de @atom:type16_h_unk_bc1de 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_bc1de @atom:type17_h_unk_bc1de 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_bc1de @atom:type18_h_unk_bc1de 0.030 2.5000000 + pair_coeff @atom:type19_h_unk_bc1de @atom:type19_h_unk_bc1de 0.030 2.5000000 + pair_coeff @atom:type20_h_unk_bc1de @atom:type20_h_unk_bc1de 0.030 2.5000000 + pair_coeff @atom:type21_h_unk_bc1de @atom:type21_h_unk_bc1de 0.030 2.5000000 + pair_coeff @atom:type22_h_unk_bc1de @atom:type22_h_unk_bc1de 0.030 2.5000000 + pair_coeff @atom:type23_h_unk_bc1de @atom:type23_h_unk_bc1de 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_bc1de 320.0000 1.4100 + bond_coeff @bond:type2_unk_bc1de 320.0000 1.4100 + bond_coeff @bond:type3_unk_bc1de 268.0000 1.5290 + bond_coeff @bond:type4_unk_bc1de 320.0000 1.4100 + bond_coeff @bond:type5_unk_bc1de 320.0000 1.4100 + bond_coeff @bond:type6_unk_bc1de 268.0000 1.5290 + bond_coeff @bond:type7_unk_bc1de 320.0000 1.4100 + bond_coeff @bond:type8_unk_bc1de 320.0000 1.4100 + bond_coeff @bond:type9_unk_bc1de 340.0000 1.0900 + bond_coeff @bond:type10_unk_bc1de 340.0000 1.0900 + bond_coeff @bond:type11_unk_bc1de 340.0000 1.0900 + bond_coeff @bond:type12_unk_bc1de 340.0000 1.0900 + bond_coeff @bond:type13_unk_bc1de 340.0000 1.0900 + bond_coeff @bond:type14_unk_bc1de 340.0000 1.0900 + bond_coeff @bond:type15_unk_bc1de 340.0000 1.0900 + bond_coeff @bond:type16_unk_bc1de 340.0000 1.0900 + bond_coeff @bond:type17_unk_bc1de 340.0000 1.0900 + bond_coeff @bond:type18_unk_bc1de 340.0000 1.0900 + bond_coeff @bond:type19_unk_bc1de 340.0000 1.0900 + bond_coeff @bond:type20_unk_bc1de 340.0000 1.0900 + bond_coeff @bond:type21_unk_bc1de 340.0000 1.0900 + bond_coeff @bond:type22_unk_bc1de 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_bc1de 60.000 109.500 + angle_coeff @angle:type2_unk_bc1de 50.000 109.500 + angle_coeff @angle:type3_unk_bc1de 50.000 109.500 + angle_coeff @angle:type4_unk_bc1de 60.000 109.500 + angle_coeff @angle:type5_unk_bc1de 50.000 109.500 + angle_coeff @angle:type6_unk_bc1de 50.000 109.500 + angle_coeff @angle:type7_unk_bc1de 60.000 109.500 + angle_coeff @angle:type8_unk_bc1de 35.000 109.500 + angle_coeff @angle:type9_unk_bc1de 35.000 109.500 + angle_coeff @angle:type10_unk_bc1de 35.000 109.500 + angle_coeff @angle:type11_unk_bc1de 35.000 109.500 + angle_coeff @angle:type12_unk_bc1de 35.000 109.500 + angle_coeff @angle:type13_unk_bc1de 37.500 110.700 + angle_coeff @angle:type14_unk_bc1de 37.500 110.700 + angle_coeff @angle:type15_unk_bc1de 35.000 109.500 + angle_coeff @angle:type16_unk_bc1de 35.000 109.500 + angle_coeff @angle:type17_unk_bc1de 37.500 110.700 + angle_coeff @angle:type18_unk_bc1de 37.500 110.700 + angle_coeff @angle:type19_unk_bc1de 35.000 109.500 + angle_coeff @angle:type20_unk_bc1de 35.000 109.500 + angle_coeff @angle:type21_unk_bc1de 35.000 109.500 + angle_coeff @angle:type22_unk_bc1de 37.500 110.700 + angle_coeff @angle:type23_unk_bc1de 33.000 107.800 + angle_coeff @angle:type24_unk_bc1de 33.000 107.800 + angle_coeff @angle:type25_unk_bc1de 37.500 110.700 + angle_coeff @angle:type26_unk_bc1de 33.000 107.800 + angle_coeff @angle:type27_unk_bc1de 33.000 107.800 + angle_coeff @angle:type28_unk_bc1de 33.000 107.800 + angle_coeff @angle:type29_unk_bc1de 35.000 109.500 + angle_coeff @angle:type30_unk_bc1de 33.000 107.800 + angle_coeff @angle:type31_unk_bc1de 33.000 107.800 + angle_coeff @angle:type32_unk_bc1de 33.000 107.800 + angle_coeff @angle:type33_unk_bc1de 35.000 109.500 + angle_coeff @angle:type34_unk_bc1de 35.000 109.500 + angle_coeff @angle:type35_unk_bc1de 33.000 107.800 + angle_coeff @angle:type36_unk_bc1de 33.000 107.800 + angle_coeff @angle:type37_unk_bc1de 37.500 110.700 + angle_coeff @angle:type38_unk_bc1de 37.500 110.700 + angle_coeff @angle:type39_unk_bc1de 35.000 109.500 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_bc1de opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type2_unk_bc1de opls -0.550 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_bc1de opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type4_unk_bc1de opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type5_unk_bc1de opls -0.550 0.000 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_bc1de opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type7_unk_bc1de opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type8_unk_bc1de opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type9_unk_bc1de opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_bc1de opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type11_unk_bc1de opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type12_unk_bc1de opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type13_unk_bc1de opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_bc1de opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type15_unk_bc1de opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type16_unk_bc1de opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type17_unk_bc1de opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type18_unk_bc1de opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type19_unk_bc1de opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type20_unk_bc1de opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type21_unk_bc1de opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type22_unk_bc1de opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type23_unk_bc1de opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type24_unk_bc1de opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type25_unk_bc1de opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type26_unk_bc1de opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type27_unk_bc1de opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type28_unk_bc1de opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type29_unk_bc1de opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type30_unk_bc1de opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type31_unk_bc1de opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type32_unk_bc1de opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type33_unk_bc1de opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type34_unk_bc1de opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type35_unk_bc1de opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type36_unk_bc1de opls 0.000 0.000 0.760 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_bc1de 0.000 -1 2 + improper_coeff @improper:type2_unk_bc1de 0.000 -1 2 + improper_coeff @improper:type3_unk_bc1de 0.000 -1 2 + improper_coeff @improper:type4_unk_bc1de 0.000 -1 2 + improper_coeff @improper:type5_unk_bc1de 0.000 -1 2 + improper_coeff @improper:type6_unk_bc1de 0.000 -1 2 + improper_coeff @improper:type7_unk_bc1de 0.000 -1 2 + improper_coeff @improper:type8_unk_bc1de 0.000 -1 2 + improper_coeff @improper:type9_unk_bc1de 0.000 -1 2 + improper_coeff @improper:type10_unk_bc1de 0.000 -1 2 + improper_coeff @improper:type11_unk_bc1de 0.000 -1 2 + improper_coeff @improper:type12_unk_bc1de 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_bc1de 12.011 + @atom:type2_o_unk_bc1de 15.999 + @atom:type3_c_unk_bc1de 12.011 + @atom:type4_c_unk_bc1de 12.011 + @atom:type5_o_unk_bc1de 15.999 + @atom:type6_c_unk_bc1de 12.011 + @atom:type7_c_unk_bc1de 12.011 + @atom:type8_o_unk_bc1de 15.999 + @atom:type9_c_unk_bc1de 12.011 + @atom:type10_h_unk_bc1de 1.008 + @atom:type11_h_unk_bc1de 1.008 + @atom:type12_h_unk_bc1de 1.008 + @atom:type13_h_unk_bc1de 1.008 + @atom:type14_h_unk_bc1de 1.008 + @atom:type15_h_unk_bc1de 1.008 + @atom:type16_h_unk_bc1de 1.008 + @atom:type17_h_unk_bc1de 1.008 + @atom:type18_h_unk_bc1de 1.008 + @atom:type19_h_unk_bc1de 1.008 + @atom:type20_h_unk_bc1de 1.008 + @atom:type21_h_unk_bc1de 1.008 + @atom:type22_h_unk_bc1de 1.008 + @atom:type23_h_unk_bc1de 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_bc1de -0.04860000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_o_unk_bc1de -0.38010000 -0.422 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_bc1de 0.00200000 -0.943 1.00000 1.32850 + $atom:id4 $mol:m1 @atom:type4_c_unk_bc1de 0.00840000 -2.466 0.99818 1.27483 + $atom:id5 $mol:m1 @atom:type5_o_unk_bc1de -0.38630000 -2.985 0.99989 2.60519 + $atom:id6 $mol:m1 @atom:type6_c_unk_bc1de 0.00820000 -4.413 0.99995 2.60515 + $atom:id7 $mol:m1 @atom:type7_c_unk_bc1de 0.00190000 -4.917 1.00362 4.04418 + $atom:id8 $mol:m1 @atom:type8_o_unk_bc1de -0.38000000 -6.344 1.00539 4.04716 + $atom:id9 $mol:m1 @atom:type9_c_unk_bc1de -0.04860000 -6.860 1.01050 5.37156 + $atom:id10 $mol:m1 @atom:type10_h_unk_bc1de 0.08400000 1.344 1.00131 -1.03787 + $atom:id11 $mol:m1 @atom:type11_h_unk_bc1de 0.08400000 1.382 0.10112 0.49337 + $atom:id12 $mol:m1 @atom:type12_h_unk_bc1de 0.08400000 1.382 1.89761 0.49563 + $atom:id13 $mol:m1 @atom:type13_h_unk_bc1de 0.08850000 -0.592 1.88686 1.86958 + $atom:id14 $mol:m1 @atom:type14_h_unk_bc1de 0.08850000 -0.589 0.11445 1.87041 + $atom:id15 $mol:m1 @atom:type15_h_unk_bc1de 0.09120000 -2.818 0.10997 0.73603 + $atom:id16 $mol:m1 @atom:type16_h_unk_bc1de 0.09120000 -2.820 1.88305 0.73198 + $atom:id17 $mol:m1 @atom:type17_h_unk_bc1de 0.09120000 -4.789 0.11194 2.08267 + $atom:id18 $mol:m1 @atom:type18_h_unk_bc1de 0.09120000 -4.789 1.88541 2.07814 + $atom:id19 $mol:m1 @atom:type19_h_unk_bc1de 0.08860000 -4.539 1.89099 4.56617 + $atom:id20 $mol:m1 @atom:type20_h_unk_bc1de 0.08860000 -4.541 0.11757 4.56989 + $atom:id21 $mol:m1 @atom:type21_h_unk_bc1de 0.08400000 -7.952 1.01035 5.31458 + $atom:id22 $mol:m1 @atom:type22_h_unk_bc1de 0.08400000 -6.538 1.91075 5.90384 + $atom:id23 $mol:m1 @atom:type23_h_unk_bc1de 0.08400000 -6.539 0.11434 5.91072 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_bc1de $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_bc1de $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_bc1de $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_bc1de $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_bc1de $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_bc1de $atom:id7 $atom:id6 + $bond:id7 @bond:type7_unk_bc1de $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_bc1de $atom:id9 $atom:id8 + $bond:id9 @bond:type9_unk_bc1de $atom:id10 $atom:id1 + $bond:id10 @bond:type10_unk_bc1de $atom:id11 $atom:id1 + $bond:id11 @bond:type11_unk_bc1de $atom:id12 $atom:id1 + $bond:id12 @bond:type12_unk_bc1de $atom:id13 $atom:id3 + $bond:id13 @bond:type13_unk_bc1de $atom:id14 $atom:id3 + $bond:id14 @bond:type14_unk_bc1de $atom:id15 $atom:id4 + $bond:id15 @bond:type15_unk_bc1de $atom:id16 $atom:id4 + $bond:id16 @bond:type16_unk_bc1de $atom:id17 $atom:id6 + $bond:id17 @bond:type17_unk_bc1de $atom:id18 $atom:id6 + $bond:id18 @bond:type18_unk_bc1de $atom:id19 $atom:id7 + $bond:id19 @bond:type19_unk_bc1de $atom:id20 $atom:id7 + $bond:id20 @bond:type20_unk_bc1de $atom:id21 $atom:id9 + $bond:id21 @bond:type21_unk_bc1de $atom:id22 $atom:id9 + $bond:id22 @bond:type22_unk_bc1de $atom:id23 $atom:id9 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_bc1de $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_bc1de $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_bc1de $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_bc1de $atom:id4 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_bc1de $atom:id5 $atom:id6 $atom:id7 + $angle:id6 @angle:type6_unk_bc1de $atom:id6 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_bc1de $atom:id7 $atom:id8 $atom:id9 + $angle:id8 @angle:type8_unk_bc1de $atom:id2 $atom:id1 $atom:id10 + $angle:id9 @angle:type9_unk_bc1de $atom:id2 $atom:id1 $atom:id11 + $angle:id10 @angle:type10_unk_bc1de $atom:id2 $atom:id1 $atom:id12 + $angle:id11 @angle:type11_unk_bc1de $atom:id2 $atom:id3 $atom:id13 + $angle:id12 @angle:type12_unk_bc1de $atom:id2 $atom:id3 $atom:id14 + $angle:id13 @angle:type13_unk_bc1de $atom:id3 $atom:id4 $atom:id15 + $angle:id14 @angle:type14_unk_bc1de $atom:id3 $atom:id4 $atom:id16 + $angle:id15 @angle:type15_unk_bc1de $atom:id5 $atom:id6 $atom:id17 + $angle:id16 @angle:type16_unk_bc1de $atom:id5 $atom:id6 $atom:id18 + $angle:id17 @angle:type17_unk_bc1de $atom:id6 $atom:id7 $atom:id19 + $angle:id18 @angle:type18_unk_bc1de $atom:id6 $atom:id7 $atom:id20 + $angle:id19 @angle:type19_unk_bc1de $atom:id8 $atom:id9 $atom:id21 + $angle:id20 @angle:type20_unk_bc1de $atom:id8 $atom:id9 $atom:id22 + $angle:id21 @angle:type21_unk_bc1de $atom:id8 $atom:id9 $atom:id23 + $angle:id22 @angle:type22_unk_bc1de $atom:id7 $atom:id6 $atom:id17 + $angle:id23 @angle:type23_unk_bc1de $atom:id21 $atom:id9 $atom:id23 + $angle:id24 @angle:type24_unk_bc1de $atom:id15 $atom:id4 $atom:id16 + $angle:id25 @angle:type25_unk_bc1de $atom:id7 $atom:id6 $atom:id18 + $angle:id26 @angle:type26_unk_bc1de $atom:id17 $atom:id6 $atom:id18 + $angle:id27 @angle:type27_unk_bc1de $atom:id13 $atom:id3 $atom:id14 + $angle:id28 @angle:type28_unk_bc1de $atom:id22 $atom:id9 $atom:id23 + $angle:id29 @angle:type29_unk_bc1de $atom:id5 $atom:id4 $atom:id16 + $angle:id30 @angle:type30_unk_bc1de $atom:id19 $atom:id7 $atom:id20 + $angle:id31 @angle:type31_unk_bc1de $atom:id21 $atom:id9 $atom:id22 + $angle:id32 @angle:type32_unk_bc1de $atom:id11 $atom:id1 $atom:id12 + $angle:id33 @angle:type33_unk_bc1de $atom:id5 $atom:id4 $atom:id15 + $angle:id34 @angle:type34_unk_bc1de $atom:id8 $atom:id7 $atom:id19 + $angle:id35 @angle:type35_unk_bc1de $atom:id10 $atom:id1 $atom:id12 + $angle:id36 @angle:type36_unk_bc1de $atom:id10 $atom:id1 $atom:id11 + $angle:id37 @angle:type37_unk_bc1de $atom:id4 $atom:id3 $atom:id14 + $angle:id38 @angle:type38_unk_bc1de $atom:id4 $atom:id3 $atom:id13 + $angle:id39 @angle:type39_unk_bc1de $atom:id8 $atom:id7 $atom:id20 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_bc1de $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_bc1de $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_bc1de $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_bc1de $atom:id7 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id5 @dihedral:type5_unk_bc1de $atom:id8 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id6 @dihedral:type6_unk_bc1de $atom:id9 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id7 @dihedral:type7_unk_bc1de $atom:id10 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_bc1de $atom:id21 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id9 @dihedral:type9_unk_bc1de $atom:id19 $atom:id7 $atom:id6 $atom:id17 + $dihedral:id10 @dihedral:type10_unk_bc1de $atom:id18 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id11 @dihedral:type11_unk_bc1de $atom:id19 $atom:id7 $atom:id6 $atom:id18 + $dihedral:id12 @dihedral:type12_unk_bc1de $atom:id11 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id13 @dihedral:type13_unk_bc1de $atom:id15 $atom:id4 $atom:id3 $atom:id14 + $dihedral:id14 @dihedral:type14_unk_bc1de $atom:id16 $atom:id4 $atom:id3 $atom:id13 + $dihedral:id15 @dihedral:type15_unk_bc1de $atom:id14 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id16 @dihedral:type16_unk_bc1de $atom:id23 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id17 @dihedral:type17_unk_bc1de $atom:id19 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id18 @dihedral:type18_unk_bc1de $atom:id12 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id19 @dihedral:type19_unk_bc1de $atom:id20 $atom:id7 $atom:id8 $atom:id9 + $dihedral:id20 @dihedral:type20_unk_bc1de $atom:id14 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id21 @dihedral:type21_unk_bc1de $atom:id17 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id22 @dihedral:type22_unk_bc1de $atom:id22 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id23 @dihedral:type23_unk_bc1de $atom:id16 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id24 @dihedral:type24_unk_bc1de $atom:id15 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id25 @dihedral:type25_unk_bc1de $atom:id13 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id26 @dihedral:type26_unk_bc1de $atom:id16 $atom:id4 $atom:id3 $atom:id14 + $dihedral:id27 @dihedral:type27_unk_bc1de $atom:id15 $atom:id4 $atom:id3 $atom:id13 + $dihedral:id28 @dihedral:type28_unk_bc1de $atom:id19 $atom:id7 $atom:id8 $atom:id9 + $dihedral:id29 @dihedral:type29_unk_bc1de $atom:id18 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id30 @dihedral:type30_unk_bc1de $atom:id20 $atom:id7 $atom:id6 $atom:id18 + $dihedral:id31 @dihedral:type31_unk_bc1de $atom:id13 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id32 @dihedral:type32_unk_bc1de $atom:id15 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id33 @dihedral:type33_unk_bc1de $atom:id20 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id34 @dihedral:type34_unk_bc1de $atom:id20 $atom:id7 $atom:id6 $atom:id17 + $dihedral:id35 @dihedral:type35_unk_bc1de $atom:id17 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id36 @dihedral:type36_unk_bc1de $atom:id16 $atom:id4 $atom:id5 $atom:id6 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_bc1de $atom:id1 $atom:id2 $atom:id11 $atom:id10 + $improper:id2 @improper:type2_unk_bc1de $atom:id1 $atom:id2 $atom:id12 $atom:id10 + $improper:id3 @improper:type3_unk_bc1de $atom:id3 $atom:id2 $atom:id4 $atom:id13 + $improper:id4 @improper:type4_unk_bc1de $atom:id3 $atom:id2 $atom:id4 $atom:id14 + $improper:id5 @improper:type5_unk_bc1de $atom:id4 $atom:id3 $atom:id5 $atom:id15 + $improper:id6 @improper:type6_unk_bc1de $atom:id4 $atom:id3 $atom:id5 $atom:id16 + $improper:id7 @improper:type7_unk_bc1de $atom:id6 $atom:id17 $atom:id5 $atom:id7 + $improper:id8 @improper:type8_unk_bc1de $atom:id6 $atom:id18 $atom:id5 $atom:id7 + $improper:id9 @improper:type9_unk_bc1de $atom:id7 $atom:id19 $atom:id6 $atom:id8 + $improper:id10 @improper:type10_unk_bc1de $atom:id7 $atom:id20 $atom:id6 $atom:id8 + $improper:id11 @improper:type11_unk_bc1de $atom:id9 $atom:id21 $atom:id22 $atom:id8 + $improper:id12 @improper:type12_unk_bc1de $atom:id9 $atom:id21 $atom:id23 $atom:id8 + } +} # end of "C6H14O3 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C6H14O3.pdb b/electrolytes/ff/C6H14O3.pdb new file mode 100644 index 0000000..b800290 --- /dev/null +++ b/electrolytes/ff/C6H14O3.pdb @@ -0,0 +1,48 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 O01 UNK 1 -0.422 1.000 0.000 +ATOM 3 C02 UNK 1 -0.943 1.000 1.329 +ATOM 4 C03 UNK 1 -2.466 0.998 1.275 +ATOM 5 O04 UNK 1 -2.985 1.000 2.605 +ATOM 6 C05 UNK 1 -4.413 1.000 2.605 +ATOM 7 C06 UNK 1 -4.917 1.004 4.044 +ATOM 8 O07 UNK 1 -6.344 1.005 4.047 +ATOM 9 C08 UNK 1 -6.860 1.011 5.372 +ATOM 10 H09 UNK 1 1.344 1.001 -1.038 +ATOM 11 H0A UNK 1 1.382 0.101 0.493 +ATOM 12 H0B UNK 1 1.382 1.898 0.496 +ATOM 13 H0C UNK 1 -0.592 1.887 1.870 +ATOM 14 H0D UNK 1 -0.589 0.114 1.870 +ATOM 15 H0E UNK 1 -2.818 0.110 0.736 +ATOM 16 H0F UNK 1 -2.820 1.883 0.732 +ATOM 17 H0G UNK 1 -4.789 0.112 2.083 +ATOM 18 H0H UNK 1 -4.789 1.885 2.078 +ATOM 19 H0I UNK 1 -4.539 1.891 4.566 +ATOM 20 H0J UNK 1 -4.541 0.118 4.570 +ATOM 21 H0K UNK 1 -7.952 1.010 5.315 +ATOM 22 H0M UNK 1 -6.538 1.911 5.904 +ATOM 23 H0N UNK 1 -6.539 0.114 5.911 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 5 6 +CONECT 6 7 +CONECT 7 8 +CONECT 8 9 +CONECT 1 10 +CONECT 1 11 +CONECT 1 12 +CONECT 3 13 +CONECT 3 14 +CONECT 4 15 +CONECT 4 16 +CONECT 6 17 +CONECT 6 18 +CONECT 7 19 +CONECT 7 20 +CONECT 9 21 +CONECT 9 22 +CONECT 9 23 +END \ No newline at end of file diff --git a/electrolytes/ff/C6H15N.pdb b/electrolytes/ff/C6H15N.pdb new file mode 100644 index 0000000..0255414 --- /dev/null +++ b/electrolytes/ff/C6H15N.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-09-18 +HETATM 1 C1 UNL 1 2.329 -0.354 0.684 1.00 0.00 C +HETATM 2 C2 UNL 1 1.309 -0.611 -0.422 1.00 0.00 C +HETATM 3 N1 UNL 1 0.006 0.001 -0.071 1.00 0.00 N +HETATM 4 C3 UNL 1 -1.119 -0.775 -0.642 1.00 0.00 C +HETATM 5 C4 UNL 1 -1.521 -1.899 0.309 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.051 1.418 -0.501 1.00 0.00 C +HETATM 7 C6 UNL 1 -0.936 2.223 0.447 1.00 0.00 C +HETATM 8 H1 UNL 1 3.285 -0.859 0.434 1.00 0.00 H +HETATM 9 H2 UNL 1 1.952 -0.758 1.648 1.00 0.00 H +HETATM 10 H3 UNL 1 2.525 0.732 0.799 1.00 0.00 H +HETATM 11 H4 UNL 1 1.693 -0.222 -1.393 1.00 0.00 H +HETATM 12 H5 UNL 1 1.223 -1.714 -0.530 1.00 0.00 H +HETATM 13 H6 UNL 1 -2.019 -0.138 -0.786 1.00 0.00 H +HETATM 14 H7 UNL 1 -0.859 -1.194 -1.640 1.00 0.00 H +HETATM 15 H8 UNL 1 -1.798 -1.477 1.299 1.00 0.00 H +HETATM 16 H9 UNL 1 -2.397 -2.442 -0.105 1.00 0.00 H +HETATM 17 H10 UNL 1 -0.691 -2.622 0.443 1.00 0.00 H +HETATM 18 H11 UNL 1 -0.426 1.512 -1.545 1.00 0.00 H +HETATM 19 H12 UNL 1 0.957 1.890 -0.479 1.00 0.00 H +HETATM 20 H13 UNL 1 -0.549 2.143 1.485 1.00 0.00 H +HETATM 21 H14 UNL 1 -1.982 1.856 0.421 1.00 0.00 H +HETATM 22 H15 UNL 1 -0.930 3.291 0.145 1.00 0.00 H +TER 23 UNL 1 +CONECT 1 2 8 9 10 +CONECT 2 1 3 11 12 +CONECT 3 2 4 6 +CONECT 4 3 5 13 14 +CONECT 5 4 15 16 17 +CONECT 6 3 7 18 19 +CONECT 7 6 20 21 22 +CONECT 8 1 +CONECT 9 1 +CONECT 10 1 +CONECT 11 2 +CONECT 12 2 +CONECT 13 4 +CONECT 14 4 +CONECT 15 5 +CONECT 16 5 +CONECT 17 5 +CONECT 18 6 +CONECT 19 6 +CONECT 20 7 +CONECT 21 7 +CONECT 22 7 +END diff --git a/electrolytes/ff/C6H15NO2+.lt b/electrolytes/ff/C6H15NO2+.lt new file mode 100644 index 0000000..be206ba --- /dev/null +++ b/electrolytes/ff/C6H15NO2+.lt @@ -0,0 +1,365 @@ +C6H15NO2+ inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_a936f @atom:type1_c_unk_a936f 0.066 3.5000000 + pair_coeff @atom:type2_o_unk_a936f @atom:type2_o_unk_a936f 0.140 2.9000000 + pair_coeff @atom:type3_c_unk_a936f @atom:type3_c_unk_a936f 0.066 3.5000000 + pair_coeff @atom:type4_c_unk_a936f @atom:type4_c_unk_a936f 0.066 3.5000000 + pair_coeff @atom:type5_n_unk_a936f @atom:type5_n_unk_a936f 0.170 3.2500000 + pair_coeff @atom:type6_h_unk_a936f @atom:type6_h_unk_a936f 0.000 0.0000000 + pair_coeff @atom:type7_h_unk_a936f @atom:type7_h_unk_a936f 0.000 0.0000000 + pair_coeff @atom:type8_c_unk_a936f @atom:type8_c_unk_a936f 0.066 3.5000000 + pair_coeff @atom:type9_c_unk_a936f @atom:type9_c_unk_a936f 0.066 3.5000000 + pair_coeff @atom:type10_o_unk_a936f @atom:type10_o_unk_a936f 0.140 2.9000000 + pair_coeff @atom:type11_c_unk_a936f @atom:type11_c_unk_a936f 0.066 3.5000000 + pair_coeff @atom:type12_h_unk_a936f @atom:type12_h_unk_a936f 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_a936f @atom:type13_h_unk_a936f 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_a936f @atom:type14_h_unk_a936f 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_a936f @atom:type15_h_unk_a936f 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_a936f @atom:type16_h_unk_a936f 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_a936f @atom:type17_h_unk_a936f 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_a936f @atom:type18_h_unk_a936f 0.030 2.5000000 + pair_coeff @atom:type19_h_unk_a936f @atom:type19_h_unk_a936f 0.030 2.5000000 + pair_coeff @atom:type20_h_unk_a936f @atom:type20_h_unk_a936f 0.030 2.5000000 + pair_coeff @atom:type21_h_unk_a936f @atom:type21_h_unk_a936f 0.030 2.5000000 + pair_coeff @atom:type22_h_unk_a936f @atom:type22_h_unk_a936f 0.030 2.5000000 + pair_coeff @atom:type23_h_unk_a936f @atom:type23_h_unk_a936f 0.030 2.5000000 + pair_coeff @atom:type24_h_unk_a936f @atom:type24_h_unk_a936f 0.030 2.5000000 + pair_coeff @atom:type25_h_unk_a936f @atom:type25_h_unk_a936f 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_a936f 320.0000 1.4100 + bond_coeff @bond:type2_unk_a936f 320.0000 1.4100 + bond_coeff @bond:type3_unk_a936f 268.0000 1.5290 + bond_coeff @bond:type4_unk_a936f 367.0000 1.4710 + bond_coeff @bond:type5_unk_a936f 434.0000 1.0100 + bond_coeff @bond:type6_unk_a936f 434.0000 1.0100 + bond_coeff @bond:type7_unk_a936f 367.0000 1.4710 + bond_coeff @bond:type8_unk_a936f 268.0000 1.5290 + bond_coeff @bond:type9_unk_a936f 320.0000 1.4100 + bond_coeff @bond:type10_unk_a936f 320.0000 1.4100 + bond_coeff @bond:type11_unk_a936f 340.0000 1.0900 + bond_coeff @bond:type12_unk_a936f 340.0000 1.0900 + bond_coeff @bond:type13_unk_a936f 340.0000 1.0900 + bond_coeff @bond:type14_unk_a936f 340.0000 1.0900 + bond_coeff @bond:type15_unk_a936f 340.0000 1.0900 + bond_coeff @bond:type16_unk_a936f 340.0000 1.0900 + bond_coeff @bond:type17_unk_a936f 340.0000 1.0900 + bond_coeff @bond:type18_unk_a936f 340.0000 1.0900 + bond_coeff @bond:type19_unk_a936f 340.0000 1.0900 + bond_coeff @bond:type20_unk_a936f 340.0000 1.0900 + bond_coeff @bond:type21_unk_a936f 340.0000 1.0900 + bond_coeff @bond:type22_unk_a936f 340.0000 1.0900 + bond_coeff @bond:type23_unk_a936f 340.0000 1.0900 + bond_coeff @bond:type24_unk_a936f 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_a936f 60.000 109.500 + angle_coeff @angle:type2_unk_a936f 50.000 109.500 + angle_coeff @angle:type3_unk_a936f 80.000 111.200 + angle_coeff @angle:type4_unk_a936f 32.150 107.640 + angle_coeff @angle:type5_unk_a936f 32.150 107.640 + angle_coeff @angle:type6_unk_a936f 50.000 113.000 + angle_coeff @angle:type7_unk_a936f 80.000 111.200 + angle_coeff @angle:type8_unk_a936f 50.000 109.500 + angle_coeff @angle:type9_unk_a936f 60.000 109.500 + angle_coeff @angle:type10_unk_a936f 35.000 109.500 + angle_coeff @angle:type11_unk_a936f 35.000 109.500 + angle_coeff @angle:type12_unk_a936f 35.000 109.500 + angle_coeff @angle:type13_unk_a936f 35.000 109.500 + angle_coeff @angle:type14_unk_a936f 35.000 109.500 + angle_coeff @angle:type15_unk_a936f 37.500 110.700 + angle_coeff @angle:type16_unk_a936f 37.500 110.700 + angle_coeff @angle:type17_unk_a936f 35.000 109.500 + angle_coeff @angle:type18_unk_a936f 35.000 109.500 + angle_coeff @angle:type19_unk_a936f 37.500 110.700 + angle_coeff @angle:type20_unk_a936f 37.500 110.700 + angle_coeff @angle:type21_unk_a936f 35.000 109.500 + angle_coeff @angle:type22_unk_a936f 35.000 109.500 + angle_coeff @angle:type23_unk_a936f 35.000 109.500 + angle_coeff @angle:type24_unk_a936f 33.000 107.800 + angle_coeff @angle:type25_unk_a936f 33.000 107.800 + angle_coeff @angle:type26_unk_a936f 37.500 110.700 + angle_coeff @angle:type27_unk_a936f 33.000 107.800 + angle_coeff @angle:type28_unk_a936f 33.000 107.800 + angle_coeff @angle:type29_unk_a936f 33.000 107.800 + angle_coeff @angle:type30_unk_a936f 33.000 107.800 + angle_coeff @angle:type31_unk_a936f 33.000 107.800 + angle_coeff @angle:type32_unk_a936f 35.000 109.500 + angle_coeff @angle:type33_unk_a936f 33.000 107.800 + angle_coeff @angle:type34_unk_a936f 43.600 109.500 + angle_coeff @angle:type35_unk_a936f 33.000 107.800 + angle_coeff @angle:type36_unk_a936f 35.000 109.500 + angle_coeff @angle:type37_unk_a936f 32.150 107.640 + angle_coeff @angle:type38_unk_a936f 32.150 107.640 + angle_coeff @angle:type39_unk_a936f 33.000 107.800 + angle_coeff @angle:type40_unk_a936f 37.500 110.700 + angle_coeff @angle:type41_unk_a936f 35.000 109.500 + angle_coeff @angle:type42_unk_a936f 37.500 110.700 + angle_coeff @angle:type43_unk_a936f 37.500 110.700 + angle_coeff @angle:type44_unk_a936f 35.000 109.500 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_a936f opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type2_unk_a936f opls 8.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_a936f opls 0.000 0.000 0.347 0.000 + dihedral_coeff @dihedral:type4_unk_a936f opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type5_unk_a936f opls 8.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_a936f opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type7_unk_a936f opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type8_unk_a936f opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type9_unk_a936f opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type10_unk_a936f opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_a936f opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type12_unk_a936f opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type13_unk_a936f opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type14_unk_a936f opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type15_unk_a936f opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type16_unk_a936f opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type17_unk_a936f opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type18_unk_a936f opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type19_unk_a936f opls 0.000 0.000 0.347 0.000 + dihedral_coeff @dihedral:type20_unk_a936f opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type21_unk_a936f opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type22_unk_a936f opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type23_unk_a936f opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type24_unk_a936f opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type25_unk_a936f opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type26_unk_a936f opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type27_unk_a936f opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type28_unk_a936f opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type29_unk_a936f opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type30_unk_a936f opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type31_unk_a936f opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type32_unk_a936f opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type33_unk_a936f opls 0.000 0.000 0.347 0.000 + dihedral_coeff @dihedral:type34_unk_a936f opls 0.000 0.000 0.347 0.000 + dihedral_coeff @dihedral:type35_unk_a936f opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type36_unk_a936f opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type37_unk_a936f opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type38_unk_a936f opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type39_unk_a936f opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type40_unk_a936f opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type41_unk_a936f opls 0.000 0.000 0.261 0.000 + dihedral_coeff @dihedral:type42_unk_a936f opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type43_unk_a936f opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type44_unk_a936f opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type45_unk_a936f opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type46_unk_a936f opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type47_unk_a936f opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type48_unk_a936f opls 0.000 0.000 0.302 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_a936f 0.000 -1 2 + improper_coeff @improper:type2_unk_a936f 0.000 -1 2 + improper_coeff @improper:type3_unk_a936f 0.000 -1 2 + improper_coeff @improper:type4_unk_a936f 0.000 -1 2 + improper_coeff @improper:type5_unk_a936f 0.000 -1 2 + improper_coeff @improper:type6_unk_a936f 0.000 -1 2 + improper_coeff @improper:type7_unk_a936f 0.000 -1 2 + improper_coeff @improper:type8_unk_a936f 0.000 -1 2 + improper_coeff @improper:type9_unk_a936f 0.000 -1 2 + improper_coeff @improper:type10_unk_a936f 0.000 -1 2 + improper_coeff @improper:type11_unk_a936f 0.000 -1 2 + improper_coeff @improper:type12_unk_a936f 0.000 -1 2 + improper_coeff @improper:type13_unk_a936f 0.000 -1 2 + improper_coeff @improper:type14_unk_a936f 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_a936f 12.011 + @atom:type2_o_unk_a936f 15.999 + @atom:type3_c_unk_a936f 12.011 + @atom:type4_c_unk_a936f 12.011 + @atom:type5_n_unk_a936f 14.007 + @atom:type6_h_unk_a936f 1.008 + @atom:type7_h_unk_a936f 1.008 + @atom:type8_c_unk_a936f 12.011 + @atom:type9_c_unk_a936f 12.011 + @atom:type10_o_unk_a936f 15.999 + @atom:type11_c_unk_a936f 12.011 + @atom:type12_h_unk_a936f 1.008 + @atom:type13_h_unk_a936f 1.008 + @atom:type14_h_unk_a936f 1.008 + @atom:type15_h_unk_a936f 1.008 + @atom:type16_h_unk_a936f 1.008 + @atom:type17_h_unk_a936f 1.008 + @atom:type18_h_unk_a936f 1.008 + @atom:type19_h_unk_a936f 1.008 + @atom:type20_h_unk_a936f 1.008 + @atom:type21_h_unk_a936f 1.008 + @atom:type22_h_unk_a936f 1.008 + @atom:type23_h_unk_a936f 1.008 + @atom:type24_h_unk_a936f 1.008 + @atom:type25_h_unk_a936f 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_a936f -0.04790000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_o_unk_a936f -0.37140000 -0.430 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_a936f -0.02710000 -0.941 1.00000 1.33697 + $atom:id4 $mol:m1 @atom:type4_c_unk_a936f -0.09320000 -2.462 1.13173 1.25813 + $atom:id5 $mol:m1 @atom:type5_n_unk_a936f -0.26350000 -3.002 0.07086 0.35050 + $atom:id6 $mol:m1 @atom:type6_h_unk_a936f 0.35200000 -2.473 0.13169 -0.53469 + $atom:id7 $mol:m1 @atom:type7_h_unk_a936f 0.35200000 -2.797 -0.87533 0.71055 + $atom:id8 $mol:m1 @atom:type8_c_unk_a936f -0.09300000 -4.478 0.14418 0.11601 + $atom:id9 $mol:m1 @atom:type9_c_unk_a936f -0.02700000 -4.910 -1.04092 -0.74625 + $atom:id10 $mol:m1 @atom:type10_o_unk_a936f -0.37130000 -4.432 -2.23799 -0.12276 + $atom:id11 $mol:m1 @atom:type11_c_unk_a936f -0.04800000 -4.904 -3.39741 -0.81396 + $atom:id12 $mol:m1 @atom:type12_h_unk_a936f 0.09740000 1.346 1.06684 -1.03499 + $atom:id13 $mol:m1 @atom:type13_h_unk_a936f 0.09740000 1.373 0.07003 0.43899 + $atom:id14 $mol:m1 @atom:type14_h_unk_a936f 0.09740000 1.386 1.86199 0.55393 + $atom:id15 $mol:m1 @atom:type15_h_unk_a936f 0.11580000 -0.529 1.84448 1.90063 + $atom:id16 $mol:m1 @atom:type16_h_unk_a936f 0.11580000 -0.662 0.06157 1.83011 + $atom:id17 $mol:m1 @atom:type17_h_unk_a936f 0.14770000 -2.736 2.08968 0.80368 + $atom:id18 $mol:m1 @atom:type18_h_unk_a936f 0.14770000 -2.934 1.02202 2.23645 + $atom:id19 $mol:m1 @atom:type19_h_unk_a936f 0.14780000 -4.704 1.10225 -0.36054 + $atom:id20 $mol:m1 @atom:type20_h_unk_a936f 0.14780000 -4.946 0.08676 1.10455 + $atom:id21 $mol:m1 @atom:type21_h_unk_a936f 0.11580000 -4.480 -0.95946 -1.75008 + $atom:id22 $mol:m1 @atom:type22_h_unk_a936f 0.11580000 -6.004 -1.06164 -0.81924 + $atom:id23 $mol:m1 @atom:type23_h_unk_a936f 0.09740000 -4.571 -4.28413 -0.26829 + $atom:id24 $mol:m1 @atom:type24_h_unk_a936f 0.09740000 -4.486 -3.42663 -1.82476 + $atom:id25 $mol:m1 @atom:type25_h_unk_a936f 0.09740000 -5.998 -3.40266 -0.85672 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_a936f $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_a936f $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_a936f $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_a936f $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_a936f $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_a936f $atom:id7 $atom:id5 + $bond:id7 @bond:type7_unk_a936f $atom:id8 $atom:id5 + $bond:id8 @bond:type8_unk_a936f $atom:id9 $atom:id8 + $bond:id9 @bond:type9_unk_a936f $atom:id10 $atom:id9 + $bond:id10 @bond:type10_unk_a936f $atom:id11 $atom:id10 + $bond:id11 @bond:type11_unk_a936f $atom:id12 $atom:id1 + $bond:id12 @bond:type12_unk_a936f $atom:id13 $atom:id1 + $bond:id13 @bond:type13_unk_a936f $atom:id14 $atom:id1 + $bond:id14 @bond:type14_unk_a936f $atom:id15 $atom:id3 + $bond:id15 @bond:type15_unk_a936f $atom:id16 $atom:id3 + $bond:id16 @bond:type16_unk_a936f $atom:id17 $atom:id4 + $bond:id17 @bond:type17_unk_a936f $atom:id18 $atom:id4 + $bond:id18 @bond:type18_unk_a936f $atom:id19 $atom:id8 + $bond:id19 @bond:type19_unk_a936f $atom:id20 $atom:id8 + $bond:id20 @bond:type20_unk_a936f $atom:id21 $atom:id9 + $bond:id21 @bond:type21_unk_a936f $atom:id22 $atom:id9 + $bond:id22 @bond:type22_unk_a936f $atom:id23 $atom:id11 + $bond:id23 @bond:type23_unk_a936f $atom:id24 $atom:id11 + $bond:id24 @bond:type24_unk_a936f $atom:id25 $atom:id11 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_a936f $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_a936f $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_a936f $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_a936f $atom:id4 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_a936f $atom:id4 $atom:id5 $atom:id7 + $angle:id6 @angle:type6_unk_a936f $atom:id4 $atom:id5 $atom:id8 + $angle:id7 @angle:type7_unk_a936f $atom:id5 $atom:id8 $atom:id9 + $angle:id8 @angle:type8_unk_a936f $atom:id8 $atom:id9 $atom:id10 + $angle:id9 @angle:type9_unk_a936f $atom:id9 $atom:id10 $atom:id11 + $angle:id10 @angle:type10_unk_a936f $atom:id2 $atom:id1 $atom:id12 + $angle:id11 @angle:type11_unk_a936f $atom:id2 $atom:id1 $atom:id13 + $angle:id12 @angle:type12_unk_a936f $atom:id2 $atom:id1 $atom:id14 + $angle:id13 @angle:type13_unk_a936f $atom:id2 $atom:id3 $atom:id15 + $angle:id14 @angle:type14_unk_a936f $atom:id2 $atom:id3 $atom:id16 + $angle:id15 @angle:type15_unk_a936f $atom:id3 $atom:id4 $atom:id17 + $angle:id16 @angle:type16_unk_a936f $atom:id3 $atom:id4 $atom:id18 + $angle:id17 @angle:type17_unk_a936f $atom:id5 $atom:id8 $atom:id19 + $angle:id18 @angle:type18_unk_a936f $atom:id5 $atom:id8 $atom:id20 + $angle:id19 @angle:type19_unk_a936f $atom:id8 $atom:id9 $atom:id21 + $angle:id20 @angle:type20_unk_a936f $atom:id8 $atom:id9 $atom:id22 + $angle:id21 @angle:type21_unk_a936f $atom:id10 $atom:id11 $atom:id23 + $angle:id22 @angle:type22_unk_a936f $atom:id10 $atom:id11 $atom:id24 + $angle:id23 @angle:type23_unk_a936f $atom:id10 $atom:id11 $atom:id25 + $angle:id24 @angle:type24_unk_a936f $atom:id13 $atom:id1 $atom:id14 + $angle:id25 @angle:type25_unk_a936f $atom:id24 $atom:id11 $atom:id25 + $angle:id26 @angle:type26_unk_a936f $atom:id9 $atom:id8 $atom:id20 + $angle:id27 @angle:type27_unk_a936f $atom:id23 $atom:id11 $atom:id24 + $angle:id28 @angle:type28_unk_a936f $atom:id17 $atom:id4 $atom:id18 + $angle:id29 @angle:type29_unk_a936f $atom:id15 $atom:id3 $atom:id16 + $angle:id30 @angle:type30_unk_a936f $atom:id19 $atom:id8 $atom:id20 + $angle:id31 @angle:type31_unk_a936f $atom:id12 $atom:id1 $atom:id14 + $angle:id32 @angle:type32_unk_a936f $atom:id10 $atom:id9 $atom:id21 + $angle:id33 @angle:type33_unk_a936f $atom:id21 $atom:id9 $atom:id22 + $angle:id34 @angle:type34_unk_a936f $atom:id6 $atom:id5 $atom:id7 + $angle:id35 @angle:type35_unk_a936f $atom:id12 $atom:id1 $atom:id13 + $angle:id36 @angle:type36_unk_a936f $atom:id10 $atom:id9 $atom:id22 + $angle:id37 @angle:type37_unk_a936f $atom:id6 $atom:id5 $atom:id8 + $angle:id38 @angle:type38_unk_a936f $atom:id7 $atom:id5 $atom:id8 + $angle:id39 @angle:type39_unk_a936f $atom:id23 $atom:id11 $atom:id25 + $angle:id40 @angle:type40_unk_a936f $atom:id4 $atom:id3 $atom:id16 + $angle:id41 @angle:type41_unk_a936f $atom:id5 $atom:id4 $atom:id18 + $angle:id42 @angle:type42_unk_a936f $atom:id9 $atom:id8 $atom:id19 + $angle:id43 @angle:type43_unk_a936f $atom:id4 $atom:id3 $atom:id15 + $angle:id44 @angle:type44_unk_a936f $atom:id5 $atom:id4 $atom:id17 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_a936f $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_a936f $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_a936f $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_a936f $atom:id9 $atom:id8 $atom:id5 $atom:id4 + $dihedral:id5 @dihedral:type5_unk_a936f $atom:id10 $atom:id9 $atom:id8 $atom:id5 + $dihedral:id6 @dihedral:type6_unk_a936f $atom:id11 $atom:id10 $atom:id9 $atom:id8 + $dihedral:id7 @dihedral:type7_unk_a936f $atom:id12 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_a936f $atom:id23 $atom:id11 $atom:id10 $atom:id9 + $dihedral:id9 @dihedral:type9_unk_a936f $atom:id25 $atom:id11 $atom:id10 $atom:id9 + $dihedral:id10 @dihedral:type10_unk_a936f $atom:id18 $atom:id4 $atom:id3 $atom:id16 + $dihedral:id11 @dihedral:type11_unk_a936f $atom:id15 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id12 @dihedral:type12_unk_a936f $atom:id19 $atom:id8 $atom:id5 $atom:id6 + $dihedral:id13 @dihedral:type13_unk_a936f $atom:id13 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id14 @dihedral:type14_unk_a936f $atom:id17 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id15 @dihedral:type15_unk_a936f $atom:id15 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id16 @dihedral:type16_unk_a936f $atom:id20 $atom:id8 $atom:id5 $atom:id4 + $dihedral:id17 @dihedral:type17_unk_a936f $atom:id22 $atom:id9 $atom:id8 $atom:id5 + $dihedral:id18 @dihedral:type18_unk_a936f $atom:id18 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id19 @dihedral:type19_unk_a936f $atom:id9 $atom:id8 $atom:id5 $atom:id7 + $dihedral:id20 @dihedral:type20_unk_a936f $atom:id20 $atom:id8 $atom:id9 $atom:id10 + $dihedral:id21 @dihedral:type21_unk_a936f $atom:id17 $atom:id4 $atom:id3 $atom:id16 + $dihedral:id22 @dihedral:type22_unk_a936f $atom:id21 $atom:id9 $atom:id8 $atom:id19 + $dihedral:id23 @dihedral:type23_unk_a936f $atom:id21 $atom:id9 $atom:id8 $atom:id5 + $dihedral:id24 @dihedral:type24_unk_a936f $atom:id22 $atom:id9 $atom:id8 $atom:id20 + $dihedral:id25 @dihedral:type25_unk_a936f $atom:id17 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id26 @dihedral:type26_unk_a936f $atom:id20 $atom:id8 $atom:id5 $atom:id6 + $dihedral:id27 @dihedral:type27_unk_a936f $atom:id22 $atom:id9 $atom:id8 $atom:id19 + $dihedral:id28 @dihedral:type28_unk_a936f $atom:id21 $atom:id9 $atom:id8 $atom:id20 + $dihedral:id29 @dihedral:type29_unk_a936f $atom:id20 $atom:id8 $atom:id5 $atom:id7 + $dihedral:id30 @dihedral:type30_unk_a936f $atom:id17 $atom:id4 $atom:id3 $atom:id15 + $dihedral:id31 @dihedral:type31_unk_a936f $atom:id18 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id32 @dihedral:type32_unk_a936f $atom:id17 $atom:id4 $atom:id5 $atom:id7 + $dihedral:id33 @dihedral:type33_unk_a936f $atom:id7 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id34 @dihedral:type34_unk_a936f $atom:id9 $atom:id8 $atom:id5 $atom:id6 + $dihedral:id35 @dihedral:type35_unk_a936f $atom:id19 $atom:id8 $atom:id9 $atom:id10 + $dihedral:id36 @dihedral:type36_unk_a936f $atom:id19 $atom:id8 $atom:id5 $atom:id4 + $dihedral:id37 @dihedral:type37_unk_a936f $atom:id16 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id38 @dihedral:type38_unk_a936f $atom:id19 $atom:id8 $atom:id5 $atom:id7 + $dihedral:id39 @dihedral:type39_unk_a936f $atom:id21 $atom:id9 $atom:id10 $atom:id11 + $dihedral:id40 @dihedral:type40_unk_a936f $atom:id24 $atom:id11 $atom:id10 $atom:id9 + $dihedral:id41 @dihedral:type41_unk_a936f $atom:id18 $atom:id4 $atom:id5 $atom:id7 + $dihedral:id42 @dihedral:type42_unk_a936f $atom:id14 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id43 @dihedral:type43_unk_a936f $atom:id22 $atom:id9 $atom:id10 $atom:id11 + $dihedral:id44 @dihedral:type44_unk_a936f $atom:id18 $atom:id4 $atom:id3 $atom:id15 + $dihedral:id45 @dihedral:type45_unk_a936f $atom:id18 $atom:id4 $atom:id5 $atom:id8 + $dihedral:id46 @dihedral:type46_unk_a936f $atom:id16 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id47 @dihedral:type47_unk_a936f $atom:id8 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id48 @dihedral:type48_unk_a936f $atom:id17 $atom:id4 $atom:id5 $atom:id8 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_a936f $atom:id5 $atom:id4 $atom:id6 $atom:id7 + $improper:id2 @improper:type2_unk_a936f $atom:id5 $atom:id4 $atom:id6 $atom:id8 + $improper:id3 @improper:type3_unk_a936f $atom:id1 $atom:id2 $atom:id12 $atom:id13 + $improper:id4 @improper:type4_unk_a936f $atom:id1 $atom:id2 $atom:id12 $atom:id14 + $improper:id5 @improper:type5_unk_a936f $atom:id3 $atom:id2 $atom:id4 $atom:id15 + $improper:id6 @improper:type6_unk_a936f $atom:id3 $atom:id2 $atom:id4 $atom:id16 + $improper:id7 @improper:type7_unk_a936f $atom:id4 $atom:id17 $atom:id3 $atom:id5 + $improper:id8 @improper:type8_unk_a936f $atom:id4 $atom:id18 $atom:id3 $atom:id5 + $improper:id9 @improper:type9_unk_a936f $atom:id8 $atom:id9 $atom:id19 $atom:id5 + $improper:id10 @improper:type10_unk_a936f $atom:id8 $atom:id9 $atom:id20 $atom:id5 + $improper:id11 @improper:type11_unk_a936f $atom:id9 $atom:id10 $atom:id21 $atom:id8 + $improper:id12 @improper:type12_unk_a936f $atom:id9 $atom:id10 $atom:id22 $atom:id8 + $improper:id13 @improper:type13_unk_a936f $atom:id11 $atom:id10 $atom:id23 $atom:id24 + $improper:id14 @improper:type14_unk_a936f $atom:id11 $atom:id25 $atom:id10 $atom:id23 + } +} # end of "C6H15NO2+ inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C6H15NO2+.pdb b/electrolytes/ff/C6H15NO2+.pdb new file mode 100644 index 0000000..38a1e22 --- /dev/null +++ b/electrolytes/ff/C6H15NO2+.pdb @@ -0,0 +1,52 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 O01 UNK 1 -0.430 1.000 0.000 +ATOM 3 C02 UNK 1 -0.941 1.000 1.337 +ATOM 4 C03 UNK 1 -2.462 1.132 1.258 +ATOM 5 N04 UNK 1 -3.002 0.071 0.351 +ATOM 6 H05 UNK 1 -2.473 0.132 -0.535 +ATOM 7 H06 UNK 1 -2.797 -0.875 0.711 +ATOM 8 C07 UNK 1 -4.478 0.144 0.116 +ATOM 9 C08 UNK 1 -4.910 -1.041 -0.746 +ATOM 10 O09 UNK 1 -4.432 -2.238 -0.123 +ATOM 11 C0A UNK 1 -4.904 -3.397 -0.814 +ATOM 12 H0B UNK 1 1.346 1.067 -1.035 +ATOM 13 H0C UNK 1 1.373 0.070 0.439 +ATOM 14 H0D UNK 1 1.386 1.862 0.554 +ATOM 15 H0E UNK 1 -0.529 1.844 1.901 +ATOM 16 H0F UNK 1 -0.662 0.062 1.830 +ATOM 17 H0G UNK 1 -2.736 2.090 0.804 +ATOM 18 H0H UNK 1 -2.934 1.022 2.236 +ATOM 19 H0I UNK 1 -4.704 1.102 -0.361 +ATOM 20 H0J UNK 1 -4.946 0.087 1.105 +ATOM 21 H0K UNK 1 -4.480 -0.959 -1.750 +ATOM 22 H0M UNK 1 -6.004 -1.062 -0.819 +ATOM 23 H0N UNK 1 -4.571 -4.284 -0.268 +ATOM 24 H0O UNK 1 -4.486 -3.427 -1.825 +ATOM 25 H0P UNK 1 -5.998 -3.403 -0.857 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 5 6 +CONECT 5 7 +CONECT 5 8 +CONECT 8 9 +CONECT 9 10 +CONECT 10 11 +CONECT 1 12 +CONECT 1 13 +CONECT 1 14 +CONECT 3 15 +CONECT 3 16 +CONECT 4 17 +CONECT 4 18 +CONECT 8 19 +CONECT 8 20 +CONECT 9 21 +CONECT 9 22 +CONECT 11 23 +CONECT 11 24 +CONECT 11 25 +END \ No newline at end of file diff --git a/electrolytes/ff/C6H15NO2.lt b/electrolytes/ff/C6H15NO2.lt new file mode 100644 index 0000000..4631ca9 --- /dev/null +++ b/electrolytes/ff/C6H15NO2.lt @@ -0,0 +1,340 @@ +C6H15NO2 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_b585e @atom:type1_c_unk_b585e 0.066 3.5000000 + pair_coeff @atom:type2_o_unk_b585e @atom:type2_o_unk_b585e 0.140 2.9000000 + pair_coeff @atom:type3_c_unk_b585e @atom:type3_c_unk_b585e 0.066 3.5000000 + pair_coeff @atom:type4_c_unk_b585e @atom:type4_c_unk_b585e 0.066 3.5000000 + pair_coeff @atom:type5_n_unk_b585e @atom:type5_n_unk_b585e 0.170 3.3000000 + pair_coeff @atom:type6_c_unk_b585e @atom:type6_c_unk_b585e 0.066 3.5000000 + pair_coeff @atom:type7_c_unk_b585e @atom:type7_c_unk_b585e 0.066 3.5000000 + pair_coeff @atom:type8_o_unk_b585e @atom:type8_o_unk_b585e 0.140 2.9000000 + pair_coeff @atom:type9_c_unk_b585e @atom:type9_c_unk_b585e 0.066 3.5000000 + pair_coeff @atom:type10_h_unk_b585e @atom:type10_h_unk_b585e 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_b585e @atom:type11_h_unk_b585e 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_b585e @atom:type12_h_unk_b585e 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_b585e @atom:type13_h_unk_b585e 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_b585e @atom:type14_h_unk_b585e 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_b585e @atom:type15_h_unk_b585e 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_b585e @atom:type16_h_unk_b585e 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_b585e @atom:type17_h_unk_b585e 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_b585e @atom:type18_h_unk_b585e 0.030 2.5000000 + pair_coeff @atom:type19_h_unk_b585e @atom:type19_h_unk_b585e 0.030 2.5000000 + pair_coeff @atom:type20_h_unk_b585e @atom:type20_h_unk_b585e 0.030 2.5000000 + pair_coeff @atom:type21_h_unk_b585e @atom:type21_h_unk_b585e 0.030 2.5000000 + pair_coeff @atom:type22_h_unk_b585e @atom:type22_h_unk_b585e 0.030 2.5000000 + pair_coeff @atom:type23_h_unk_b585e @atom:type23_h_unk_b585e 0.030 2.5000000 + pair_coeff @atom:type24_h_unk_b585e @atom:type24_h_unk_b585e 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_b585e 320.0000 1.4100 + bond_coeff @bond:type2_unk_b585e 320.0000 1.4100 + bond_coeff @bond:type3_unk_b585e 268.0000 1.5290 + bond_coeff @bond:type4_unk_b585e 382.0000 1.4480 + bond_coeff @bond:type5_unk_b585e 382.0000 1.4480 + bond_coeff @bond:type6_unk_b585e 268.0000 1.5290 + bond_coeff @bond:type7_unk_b585e 320.0000 1.4100 + bond_coeff @bond:type8_unk_b585e 320.0000 1.4100 + bond_coeff @bond:type9_unk_b585e 340.0000 1.0900 + bond_coeff @bond:type10_unk_b585e 340.0000 1.0900 + bond_coeff @bond:type11_unk_b585e 340.0000 1.0900 + bond_coeff @bond:type12_unk_b585e 340.0000 1.0900 + bond_coeff @bond:type13_unk_b585e 340.0000 1.0900 + bond_coeff @bond:type14_unk_b585e 340.0000 1.0900 + bond_coeff @bond:type15_unk_b585e 340.0000 1.0900 + bond_coeff @bond:type16_unk_b585e 434.0000 1.0100 + bond_coeff @bond:type17_unk_b585e 340.0000 1.0900 + bond_coeff @bond:type18_unk_b585e 340.0000 1.0900 + bond_coeff @bond:type19_unk_b585e 340.0000 1.0900 + bond_coeff @bond:type20_unk_b585e 340.0000 1.0900 + bond_coeff @bond:type21_unk_b585e 340.0000 1.0900 + bond_coeff @bond:type22_unk_b585e 340.0000 1.0900 + bond_coeff @bond:type23_unk_b585e 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_b585e 60.000 109.500 + angle_coeff @angle:type2_unk_b585e 50.000 109.500 + angle_coeff @angle:type3_unk_b585e 56.200 109.470 + angle_coeff @angle:type4_unk_b585e 51.800 107.200 + angle_coeff @angle:type5_unk_b585e 56.200 109.470 + angle_coeff @angle:type6_unk_b585e 50.000 109.500 + angle_coeff @angle:type7_unk_b585e 60.000 109.500 + angle_coeff @angle:type8_unk_b585e 35.000 109.500 + angle_coeff @angle:type9_unk_b585e 35.000 109.500 + angle_coeff @angle:type10_unk_b585e 35.000 109.500 + angle_coeff @angle:type11_unk_b585e 35.000 109.500 + angle_coeff @angle:type12_unk_b585e 35.000 109.500 + angle_coeff @angle:type13_unk_b585e 37.500 110.700 + angle_coeff @angle:type14_unk_b585e 37.500 110.700 + angle_coeff @angle:type15_unk_b585e 35.000 109.500 + angle_coeff @angle:type16_unk_b585e 35.000 109.500 + angle_coeff @angle:type17_unk_b585e 35.000 109.500 + angle_coeff @angle:type18_unk_b585e 37.500 110.700 + angle_coeff @angle:type19_unk_b585e 37.500 110.700 + angle_coeff @angle:type20_unk_b585e 35.000 109.500 + angle_coeff @angle:type21_unk_b585e 35.000 109.500 + angle_coeff @angle:type22_unk_b585e 35.000 109.500 + angle_coeff @angle:type23_unk_b585e 33.000 107.800 + angle_coeff @angle:type24_unk_b585e 33.000 107.800 + angle_coeff @angle:type25_unk_b585e 37.500 110.700 + angle_coeff @angle:type26_unk_b585e 33.000 107.800 + angle_coeff @angle:type27_unk_b585e 33.000 107.800 + angle_coeff @angle:type28_unk_b585e 33.000 107.800 + angle_coeff @angle:type29_unk_b585e 33.000 107.800 + angle_coeff @angle:type30_unk_b585e 35.000 109.500 + angle_coeff @angle:type31_unk_b585e 33.000 107.800 + angle_coeff @angle:type32_unk_b585e 35.000 109.500 + angle_coeff @angle:type33_unk_b585e 37.500 110.700 + angle_coeff @angle:type34_unk_b585e 35.000 109.500 + angle_coeff @angle:type35_unk_b585e 33.000 107.800 + angle_coeff @angle:type36_unk_b585e 33.000 107.800 + angle_coeff @angle:type37_unk_b585e 33.000 107.800 + angle_coeff @angle:type38_unk_b585e 35.000 109.500 + angle_coeff @angle:type39_unk_b585e 37.500 110.700 + angle_coeff @angle:type40_unk_b585e 37.500 110.700 + angle_coeff @angle:type41_unk_b585e 35.000 109.500 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_b585e opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type2_unk_b585e opls 8.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_b585e opls 0.416 -0.128 0.695 0.000 + dihedral_coeff @dihedral:type4_unk_b585e opls 0.416 -0.128 0.695 0.000 + dihedral_coeff @dihedral:type5_unk_b585e opls 8.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_b585e opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type7_unk_b585e opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type8_unk_b585e opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type9_unk_b585e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_b585e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_b585e opls -1.013 -0.709 0.473 0.000 + dihedral_coeff @dihedral:type12_unk_b585e opls 0.000 0.000 0.400 0.000 + dihedral_coeff @dihedral:type13_unk_b585e opls 0.000 0.000 0.560 0.000 + dihedral_coeff @dihedral:type14_unk_b585e opls 0.000 0.000 0.560 0.000 + dihedral_coeff @dihedral:type15_unk_b585e opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type16_unk_b585e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type17_unk_b585e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type18_unk_b585e opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type19_unk_b585e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type20_unk_b585e opls 0.000 0.000 0.400 0.000 + dihedral_coeff @dihedral:type21_unk_b585e opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type22_unk_b585e opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type23_unk_b585e opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type24_unk_b585e opls -1.013 -0.709 0.473 0.000 + dihedral_coeff @dihedral:type25_unk_b585e opls -0.190 -0.417 0.418 0.000 + dihedral_coeff @dihedral:type26_unk_b585e opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type27_unk_b585e opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type28_unk_b585e opls -1.013 -0.709 0.473 0.000 + dihedral_coeff @dihedral:type29_unk_b585e opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type30_unk_b585e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type31_unk_b585e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type32_unk_b585e opls 0.000 0.000 0.400 0.000 + dihedral_coeff @dihedral:type33_unk_b585e opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type34_unk_b585e opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type35_unk_b585e opls 0.000 0.000 0.400 0.000 + dihedral_coeff @dihedral:type36_unk_b585e opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type37_unk_b585e opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type38_unk_b585e opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type39_unk_b585e opls 0.000 0.000 0.560 0.000 + dihedral_coeff @dihedral:type40_unk_b585e opls -1.013 -0.709 0.473 0.000 + dihedral_coeff @dihedral:type41_unk_b585e opls -0.190 -0.417 0.418 0.000 + dihedral_coeff @dihedral:type42_unk_b585e opls 0.000 0.000 0.560 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_b585e 0.000 -1 2 + improper_coeff @improper:type2_unk_b585e 0.000 -1 2 + improper_coeff @improper:type3_unk_b585e 0.000 -1 2 + improper_coeff @improper:type4_unk_b585e 0.000 -1 2 + improper_coeff @improper:type5_unk_b585e 0.000 -1 2 + improper_coeff @improper:type6_unk_b585e 0.000 -1 2 + improper_coeff @improper:type7_unk_b585e 0.000 -1 2 + improper_coeff @improper:type8_unk_b585e 0.000 -1 2 + improper_coeff @improper:type9_unk_b585e 0.000 -1 2 + improper_coeff @improper:type10_unk_b585e 0.000 -1 2 + improper_coeff @improper:type11_unk_b585e 0.000 -1 2 + improper_coeff @improper:type12_unk_b585e 0.000 -1 2 + improper_coeff @improper:type13_unk_b585e 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_b585e 12.011 + @atom:type2_o_unk_b585e 15.999 + @atom:type3_c_unk_b585e 12.011 + @atom:type4_c_unk_b585e 12.011 + @atom:type5_n_unk_b585e 14.007 + @atom:type6_c_unk_b585e 12.011 + @atom:type7_c_unk_b585e 12.011 + @atom:type8_o_unk_b585e 15.999 + @atom:type9_c_unk_b585e 12.011 + @atom:type10_h_unk_b585e 1.008 + @atom:type11_h_unk_b585e 1.008 + @atom:type12_h_unk_b585e 1.008 + @atom:type13_h_unk_b585e 1.008 + @atom:type14_h_unk_b585e 1.008 + @atom:type15_h_unk_b585e 1.008 + @atom:type16_h_unk_b585e 1.008 + @atom:type17_h_unk_b585e 1.008 + @atom:type18_h_unk_b585e 1.008 + @atom:type19_h_unk_b585e 1.008 + @atom:type20_h_unk_b585e 1.008 + @atom:type21_h_unk_b585e 1.008 + @atom:type22_h_unk_b585e 1.008 + @atom:type23_h_unk_b585e 1.008 + @atom:type24_h_unk_b585e 1.008 + } + write("Data Atoms") { +$atom:id1 $mol:m1 @atom:type1_c_unk_b585e -0.049412458333333 1.000 1.00000 0.00000 +$atom:id2 $mol:m1 @atom:type2_o_unk_b585e -0.383212458333333 -0.422 1.00000 0.00000 +$atom:id3 $mol:m1 @atom:type3_c_unk_b585e 0.003387541666667 -0.940 1.00000 1.33273 +$atom:id4 $mol:m1 @atom:type4_c_unk_b585e 0.026787541666667 -2.472 0.99817 1.27720 +$atom:id5 $mol:m1 @atom:type5_n_unk_b585e -0.796113458333333 -3.046 0.99638 2.62469 +$atom:id6 $mol:m1 @atom:type6_c_unk_b585e 0.032987541666667 -4.515 0.99635 2.57777 +$atom:id7 $mol:m1 @atom:type7_c_unk_b585e -0.001512458333333 -5.087 1.06072 4.00053 +$atom:id8 $mol:m1 @atom:type8_o_unk_b585e -0.389412458333333 -4.695 2.29494 4.61486 +$atom:id9 $mol:m1 @atom:type9_c_unk_b585e -0.050712458333333 -5.155 2.36900 5.95815 +$atom:id10 $mol:m1 @atom:type10_h_unk_b585e 0.081887541666667 1.344 0.99869 -1.03797 +$atom:id11 $mol:m1 @atom:type11_h_unk_b585e 0.081887541666667 1.384 0.10374 0.49622 +$atom:id12 $mol:m1 @atom:type12_h_unk_b585e 0.081887541666667 1.381 1.89916 0.49352 +$atom:id13 $mol:m1 @atom:type13_h_unk_b585e 0.083587541666667 -0.583 1.89455 1.85747 +$atom:id14 $mol:m1 @atom:type14_h_unk_b585e 0.083587541666667 -0.581 0.10799 1.86059 +$atom:id15 $mol:m1 @atom:type15_h_unk_b585e 0.093787541666667 -2.802 0.11211 0.72144 +$atom:id16 $mol:m1 @atom:type16_h_unk_b585e 0.093787541666667 -2.808 1.87360 0.70774 +$atom:id17 $mol:m1 @atom:type17_h_unk_b585e 0.393487541666667 -2.760 1.83900 3.13037 +$atom:id18 $mol:m1 @atom:type18_h_unk_b585e 0.094887541666667 -4.875 0.08640 2.08645 +$atom:id19 $mol:m1 @atom:type19_h_unk_b585e 0.094887541666667 -4.864 1.86833 2.01339 +$atom:id20 $mol:m1 @atom:type20_h_unk_b585e 0.088187541666667 -4.720 0.21576 4.59529 +$atom:id21 $mol:m1 @atom:type21_h_unk_b585e 0.088187541666667 -6.181 1.01575 3.95394 +$atom:id22 $mol:m1 @atom:type22_h_unk_b585e 0.082387541666667 -4.831 3.32351 6.38131 +$atom:id23 $mol:m1 @atom:type23_h_unk_b585e 0.082387541666667 -4.726 1.55945 6.55677 +$atom:id24 $mol:m1 @atom:type24_h_unk_b585e 0.082387541666667 -6.248 2.32480 5.98858 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_b585e $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_b585e $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_b585e $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_b585e $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_b585e $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_b585e $atom:id7 $atom:id6 + $bond:id7 @bond:type7_unk_b585e $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_b585e $atom:id9 $atom:id8 + $bond:id9 @bond:type9_unk_b585e $atom:id10 $atom:id1 + $bond:id10 @bond:type10_unk_b585e $atom:id11 $atom:id1 + $bond:id11 @bond:type11_unk_b585e $atom:id12 $atom:id1 + $bond:id12 @bond:type12_unk_b585e $atom:id13 $atom:id3 + $bond:id13 @bond:type13_unk_b585e $atom:id14 $atom:id3 + $bond:id14 @bond:type14_unk_b585e $atom:id15 $atom:id4 + $bond:id15 @bond:type15_unk_b585e $atom:id16 $atom:id4 + $bond:id16 @bond:type16_unk_b585e $atom:id17 $atom:id5 + $bond:id17 @bond:type17_unk_b585e $atom:id18 $atom:id6 + $bond:id18 @bond:type18_unk_b585e $atom:id19 $atom:id6 + $bond:id19 @bond:type19_unk_b585e $atom:id20 $atom:id7 + $bond:id20 @bond:type20_unk_b585e $atom:id21 $atom:id7 + $bond:id21 @bond:type21_unk_b585e $atom:id22 $atom:id9 + $bond:id22 @bond:type22_unk_b585e $atom:id23 $atom:id9 + $bond:id23 @bond:type23_unk_b585e $atom:id24 $atom:id9 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_b585e $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_b585e $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_b585e $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_b585e $atom:id4 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_b585e $atom:id5 $atom:id6 $atom:id7 + $angle:id6 @angle:type6_unk_b585e $atom:id6 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_b585e $atom:id7 $atom:id8 $atom:id9 + $angle:id8 @angle:type8_unk_b585e $atom:id2 $atom:id1 $atom:id10 + $angle:id9 @angle:type9_unk_b585e $atom:id2 $atom:id1 $atom:id11 + $angle:id10 @angle:type10_unk_b585e $atom:id2 $atom:id1 $atom:id12 + $angle:id11 @angle:type11_unk_b585e $atom:id2 $atom:id3 $atom:id13 + $angle:id12 @angle:type12_unk_b585e $atom:id2 $atom:id3 $atom:id14 + $angle:id13 @angle:type13_unk_b585e $atom:id3 $atom:id4 $atom:id15 + $angle:id14 @angle:type14_unk_b585e $atom:id3 $atom:id4 $atom:id16 + $angle:id15 @angle:type15_unk_b585e $atom:id4 $atom:id5 $atom:id17 + $angle:id16 @angle:type16_unk_b585e $atom:id5 $atom:id6 $atom:id18 + $angle:id17 @angle:type17_unk_b585e $atom:id5 $atom:id6 $atom:id19 + $angle:id18 @angle:type18_unk_b585e $atom:id6 $atom:id7 $atom:id20 + $angle:id19 @angle:type19_unk_b585e $atom:id6 $atom:id7 $atom:id21 + $angle:id20 @angle:type20_unk_b585e $atom:id8 $atom:id9 $atom:id22 + $angle:id21 @angle:type21_unk_b585e $atom:id8 $atom:id9 $atom:id23 + $angle:id22 @angle:type22_unk_b585e $atom:id8 $atom:id9 $atom:id24 + $angle:id23 @angle:type23_unk_b585e $atom:id23 $atom:id9 $atom:id24 + $angle:id24 @angle:type24_unk_b585e $atom:id15 $atom:id4 $atom:id16 + $angle:id25 @angle:type25_unk_b585e $atom:id7 $atom:id6 $atom:id18 + $angle:id26 @angle:type26_unk_b585e $atom:id18 $atom:id6 $atom:id19 + $angle:id27 @angle:type27_unk_b585e $atom:id11 $atom:id1 $atom:id12 + $angle:id28 @angle:type28_unk_b585e $atom:id20 $atom:id7 $atom:id21 + $angle:id29 @angle:type29_unk_b585e $atom:id22 $atom:id9 $atom:id24 + $angle:id30 @angle:type30_unk_b585e $atom:id6 $atom:id5 $atom:id17 + $angle:id31 @angle:type31_unk_b585e $atom:id22 $atom:id9 $atom:id23 + $angle:id32 @angle:type32_unk_b585e $atom:id5 $atom:id4 $atom:id16 + $angle:id33 @angle:type33_unk_b585e $atom:id7 $atom:id6 $atom:id19 + $angle:id34 @angle:type34_unk_b585e $atom:id5 $atom:id4 $atom:id15 + $angle:id35 @angle:type35_unk_b585e $atom:id13 $atom:id3 $atom:id14 + $angle:id36 @angle:type36_unk_b585e $atom:id10 $atom:id1 $atom:id12 + $angle:id37 @angle:type37_unk_b585e $atom:id10 $atom:id1 $atom:id11 + $angle:id38 @angle:type38_unk_b585e $atom:id8 $atom:id7 $atom:id21 + $angle:id39 @angle:type39_unk_b585e $atom:id4 $atom:id3 $atom:id14 + $angle:id40 @angle:type40_unk_b585e $atom:id4 $atom:id3 $atom:id13 + $angle:id41 @angle:type41_unk_b585e $atom:id8 $atom:id7 $atom:id20 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_b585e $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_b585e $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_b585e $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_b585e $atom:id7 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id5 @dihedral:type5_unk_b585e $atom:id8 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id6 @dihedral:type6_unk_b585e $atom:id9 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id7 @dihedral:type7_unk_b585e $atom:id10 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_b585e $atom:id22 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id9 @dihedral:type9_unk_b585e $atom:id20 $atom:id7 $atom:id6 $atom:id19 + $dihedral:id10 @dihedral:type10_unk_b585e $atom:id21 $atom:id7 $atom:id6 $atom:id18 + $dihedral:id11 @dihedral:type11_unk_b585e $atom:id14 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id12 @dihedral:type12_unk_b585e $atom:id19 $atom:id6 $atom:id5 $atom:id17 + $dihedral:id13 @dihedral:type13_unk_b585e $atom:id19 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id14 @dihedral:type14_unk_b585e $atom:id18 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id15 @dihedral:type15_unk_b585e $atom:id11 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id16 @dihedral:type16_unk_b585e $atom:id16 $atom:id4 $atom:id3 $atom:id13 + $dihedral:id17 @dihedral:type17_unk_b585e $atom:id15 $atom:id4 $atom:id3 $atom:id14 + $dihedral:id18 @dihedral:type18_unk_b585e $atom:id23 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id19 @dihedral:type19_unk_b585e $atom:id21 $atom:id7 $atom:id6 $atom:id19 + $dihedral:id20 @dihedral:type20_unk_b585e $atom:id17 $atom:id5 $atom:id4 $atom:id16 + $dihedral:id21 @dihedral:type21_unk_b585e $atom:id12 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id22 @dihedral:type22_unk_b585e $atom:id20 $atom:id7 $atom:id8 $atom:id9 + $dihedral:id23 @dihedral:type23_unk_b585e $atom:id14 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id24 @dihedral:type24_unk_b585e $atom:id21 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id25 @dihedral:type25_unk_b585e $atom:id17 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id26 @dihedral:type26_unk_b585e $atom:id16 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id27 @dihedral:type27_unk_b585e $atom:id15 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id28 @dihedral:type28_unk_b585e $atom:id13 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id29 @dihedral:type29_unk_b585e $atom:id19 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id30 @dihedral:type30_unk_b585e $atom:id16 $atom:id4 $atom:id3 $atom:id14 + $dihedral:id31 @dihedral:type31_unk_b585e $atom:id15 $atom:id4 $atom:id3 $atom:id13 + $dihedral:id32 @dihedral:type32_unk_b585e $atom:id17 $atom:id5 $atom:id4 $atom:id15 + $dihedral:id33 @dihedral:type33_unk_b585e $atom:id21 $atom:id7 $atom:id8 $atom:id9 + $dihedral:id34 @dihedral:type34_unk_b585e $atom:id24 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id35 @dihedral:type35_unk_b585e $atom:id18 $atom:id6 $atom:id5 $atom:id17 + $dihedral:id36 @dihedral:type36_unk_b585e $atom:id18 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id37 @dihedral:type37_unk_b585e $atom:id20 $atom:id7 $atom:id6 $atom:id18 + $dihedral:id38 @dihedral:type38_unk_b585e $atom:id13 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id39 @dihedral:type39_unk_b585e $atom:id15 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id40 @dihedral:type40_unk_b585e $atom:id20 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id41 @dihedral:type41_unk_b585e $atom:id17 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id42 @dihedral:type42_unk_b585e $atom:id16 $atom:id4 $atom:id5 $atom:id6 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_b585e $atom:id1 $atom:id2 $atom:id11 $atom:id10 + $improper:id2 @improper:type2_unk_b585e $atom:id1 $atom:id2 $atom:id12 $atom:id10 + $improper:id3 @improper:type3_unk_b585e $atom:id3 $atom:id2 $atom:id4 $atom:id13 + $improper:id4 @improper:type4_unk_b585e $atom:id3 $atom:id2 $atom:id4 $atom:id14 + $improper:id5 @improper:type5_unk_b585e $atom:id4 $atom:id3 $atom:id5 $atom:id15 + $improper:id6 @improper:type6_unk_b585e $atom:id4 $atom:id3 $atom:id5 $atom:id16 + $improper:id7 @improper:type7_unk_b585e $atom:id5 $atom:id17 $atom:id4 $atom:id6 + $improper:id8 @improper:type8_unk_b585e $atom:id6 $atom:id18 $atom:id5 $atom:id7 + $improper:id9 @improper:type9_unk_b585e $atom:id6 $atom:id19 $atom:id5 $atom:id7 + $improper:id10 @improper:type10_unk_b585e $atom:id7 $atom:id20 $atom:id6 $atom:id8 + $improper:id11 @improper:type11_unk_b585e $atom:id7 $atom:id21 $atom:id6 $atom:id8 + $improper:id12 @improper:type12_unk_b585e $atom:id9 $atom:id22 $atom:id23 $atom:id8 + $improper:id13 @improper:type13_unk_b585e $atom:id9 $atom:id8 $atom:id22 $atom:id24 + } +} # end of "C6H15NO2 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C6H15NO2.pdb b/electrolytes/ff/C6H15NO2.pdb new file mode 100644 index 0000000..4abbe56 --- /dev/null +++ b/electrolytes/ff/C6H15NO2.pdb @@ -0,0 +1,50 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 O01 UNK 1 -0.422 1.000 0.000 +ATOM 3 C02 UNK 1 -0.940 1.000 1.333 +ATOM 4 C03 UNK 1 -2.472 0.998 1.277 +ATOM 5 N04 UNK 1 -3.046 0.996 2.625 +ATOM 6 C05 UNK 1 -4.515 0.996 2.578 +ATOM 7 C06 UNK 1 -5.087 1.061 4.001 +ATOM 8 O07 UNK 1 -4.695 2.295 4.615 +ATOM 9 C08 UNK 1 -5.155 2.369 5.958 +ATOM 10 H09 UNK 1 1.344 0.999 -1.038 +ATOM 11 H0A UNK 1 1.384 0.104 0.496 +ATOM 12 H0B UNK 1 1.381 1.899 0.494 +ATOM 13 H0C UNK 1 -0.583 1.895 1.857 +ATOM 14 H0D UNK 1 -0.581 0.108 1.861 +ATOM 15 H0E UNK 1 -2.802 0.112 0.721 +ATOM 16 H0F UNK 1 -2.808 1.874 0.708 +ATOM 17 H0G UNK 1 -2.760 1.839 3.130 +ATOM 18 H0H UNK 1 -4.875 0.086 2.086 +ATOM 19 H0I UNK 1 -4.864 1.868 2.013 +ATOM 20 H0J UNK 1 -4.720 0.216 4.595 +ATOM 21 H0K UNK 1 -6.181 1.016 3.954 +ATOM 22 H0M UNK 1 -4.831 3.324 6.381 +ATOM 23 H0N UNK 1 -4.726 1.559 6.557 +ATOM 24 H0O UNK 1 -6.248 2.325 5.989 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 5 6 +CONECT 6 7 +CONECT 7 8 +CONECT 8 9 +CONECT 1 10 +CONECT 1 11 +CONECT 1 12 +CONECT 3 13 +CONECT 3 14 +CONECT 4 15 +CONECT 4 16 +CONECT 5 17 +CONECT 6 18 +CONECT 6 19 +CONECT 7 20 +CONECT 7 21 +CONECT 9 22 +CONECT 9 23 +CONECT 9 24 +END \ No newline at end of file diff --git a/electrolytes/ff/C6H15O4P.lt b/electrolytes/ff/C6H15O4P.lt new file mode 100644 index 0000000..cd16353 --- /dev/null +++ b/electrolytes/ff/C6H15O4P.lt @@ -0,0 +1,366 @@ +C6H15O4P inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_f1b58 @atom:type1_c_unk_f1b58 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_f1b58 @atom:type2_c_unk_f1b58 0.066 3.5000000 + pair_coeff @atom:type3_o_unk_f1b58 @atom:type3_o_unk_f1b58 0.140 2.9000000 + pair_coeff @atom:type4_p_unk_f1b58 @atom:type4_p_unk_f1b58 0.200 3.7400000 + pair_coeff @atom:type5_o_unk_f1b58 @atom:type5_o_unk_f1b58 0.210 2.9600000 + pair_coeff @atom:type6_o_unk_f1b58 @atom:type6_o_unk_f1b58 0.140 2.9000000 + pair_coeff @atom:type7_c_unk_f1b58 @atom:type7_c_unk_f1b58 0.066 3.5000000 + pair_coeff @atom:type8_c_unk_f1b58 @atom:type8_c_unk_f1b58 0.066 3.5000000 + pair_coeff @atom:type9_o_unk_f1b58 @atom:type9_o_unk_f1b58 0.140 2.9000000 + pair_coeff @atom:type10_c_unk_f1b58 @atom:type10_c_unk_f1b58 0.066 3.5000000 + pair_coeff @atom:type11_c_unk_f1b58 @atom:type11_c_unk_f1b58 0.066 3.5000000 + pair_coeff @atom:type12_h_unk_f1b58 @atom:type12_h_unk_f1b58 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_f1b58 @atom:type13_h_unk_f1b58 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_f1b58 @atom:type14_h_unk_f1b58 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_f1b58 @atom:type15_h_unk_f1b58 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_f1b58 @atom:type16_h_unk_f1b58 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_f1b58 @atom:type17_h_unk_f1b58 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_f1b58 @atom:type18_h_unk_f1b58 0.030 2.5000000 + pair_coeff @atom:type19_h_unk_f1b58 @atom:type19_h_unk_f1b58 0.030 2.5000000 + pair_coeff @atom:type20_h_unk_f1b58 @atom:type20_h_unk_f1b58 0.030 2.5000000 + pair_coeff @atom:type21_h_unk_f1b58 @atom:type21_h_unk_f1b58 0.030 2.5000000 + pair_coeff @atom:type22_h_unk_f1b58 @atom:type22_h_unk_f1b58 0.030 2.5000000 + pair_coeff @atom:type23_h_unk_f1b58 @atom:type23_h_unk_f1b58 0.030 2.5000000 + pair_coeff @atom:type24_h_unk_f1b58 @atom:type24_h_unk_f1b58 0.030 2.5000000 + pair_coeff @atom:type25_h_unk_f1b58 @atom:type25_h_unk_f1b58 0.030 2.5000000 + pair_coeff @atom:type26_h_unk_f1b58 @atom:type26_h_unk_f1b58 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_f1b58 268.0000 1.5290 + bond_coeff @bond:type2_unk_f1b58 320.0000 1.4100 + bond_coeff @bond:type3_unk_f1b58 230.0000 1.6100 + bond_coeff @bond:type4_unk_f1b58 525.0000 1.4800 + bond_coeff @bond:type5_unk_f1b58 230.0000 1.6100 + bond_coeff @bond:type6_unk_f1b58 320.0000 1.4100 + bond_coeff @bond:type7_unk_f1b58 268.0000 1.5290 + bond_coeff @bond:type8_unk_f1b58 230.0000 1.6100 + bond_coeff @bond:type9_unk_f1b58 320.0000 1.4100 + bond_coeff @bond:type10_unk_f1b58 268.0000 1.5290 + bond_coeff @bond:type11_unk_f1b58 340.0000 1.0900 + bond_coeff @bond:type12_unk_f1b58 340.0000 1.0900 + bond_coeff @bond:type13_unk_f1b58 340.0000 1.0900 + bond_coeff @bond:type14_unk_f1b58 340.0000 1.0900 + bond_coeff @bond:type15_unk_f1b58 340.0000 1.0900 + bond_coeff @bond:type16_unk_f1b58 340.0000 1.0900 + bond_coeff @bond:type17_unk_f1b58 340.0000 1.0900 + bond_coeff @bond:type18_unk_f1b58 340.0000 1.0900 + bond_coeff @bond:type19_unk_f1b58 340.0000 1.0900 + bond_coeff @bond:type20_unk_f1b58 340.0000 1.0900 + bond_coeff @bond:type21_unk_f1b58 340.0000 1.0900 + bond_coeff @bond:type22_unk_f1b58 340.0000 1.0900 + bond_coeff @bond:type23_unk_f1b58 340.0000 1.0900 + bond_coeff @bond:type24_unk_f1b58 340.0000 1.0900 + bond_coeff @bond:type25_unk_f1b58 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_f1b58 50.000 109.500 + angle_coeff @angle:type2_unk_f1b58 100.000 120.500 + angle_coeff @angle:type3_unk_f1b58 100.000 108.230 + angle_coeff @angle:type4_unk_f1b58 45.000 102.600 + angle_coeff @angle:type5_unk_f1b58 100.000 120.500 + angle_coeff @angle:type6_unk_f1b58 50.000 109.500 + angle_coeff @angle:type7_unk_f1b58 45.000 102.600 + angle_coeff @angle:type8_unk_f1b58 100.000 120.500 + angle_coeff @angle:type9_unk_f1b58 50.000 109.500 + angle_coeff @angle:type10_unk_f1b58 37.500 110.700 + angle_coeff @angle:type11_unk_f1b58 37.500 110.700 + angle_coeff @angle:type12_unk_f1b58 37.500 110.700 + angle_coeff @angle:type13_unk_f1b58 37.500 110.700 + angle_coeff @angle:type14_unk_f1b58 37.500 110.700 + angle_coeff @angle:type15_unk_f1b58 35.000 109.500 + angle_coeff @angle:type16_unk_f1b58 35.000 109.500 + angle_coeff @angle:type17_unk_f1b58 37.500 110.700 + angle_coeff @angle:type18_unk_f1b58 37.500 110.700 + angle_coeff @angle:type19_unk_f1b58 37.500 110.700 + angle_coeff @angle:type20_unk_f1b58 35.000 109.500 + angle_coeff @angle:type21_unk_f1b58 35.000 109.500 + angle_coeff @angle:type22_unk_f1b58 37.500 110.700 + angle_coeff @angle:type23_unk_f1b58 37.500 110.700 + angle_coeff @angle:type24_unk_f1b58 37.500 110.700 + angle_coeff @angle:type25_unk_f1b58 100.000 108.230 + angle_coeff @angle:type26_unk_f1b58 37.500 110.700 + angle_coeff @angle:type27_unk_f1b58 33.000 107.800 + angle_coeff @angle:type28_unk_f1b58 33.000 107.800 + angle_coeff @angle:type29_unk_f1b58 33.000 107.800 + angle_coeff @angle:type30_unk_f1b58 33.000 107.800 + angle_coeff @angle:type31_unk_f1b58 33.000 107.800 + angle_coeff @angle:type32_unk_f1b58 35.000 109.500 + angle_coeff @angle:type33_unk_f1b58 100.000 108.230 + angle_coeff @angle:type34_unk_f1b58 33.000 107.800 + angle_coeff @angle:type35_unk_f1b58 35.000 109.500 + angle_coeff @angle:type36_unk_f1b58 33.000 107.800 + angle_coeff @angle:type37_unk_f1b58 37.500 110.700 + angle_coeff @angle:type38_unk_f1b58 45.000 102.600 + angle_coeff @angle:type39_unk_f1b58 33.000 107.800 + angle_coeff @angle:type40_unk_f1b58 33.000 107.800 + angle_coeff @angle:type41_unk_f1b58 37.500 110.700 + angle_coeff @angle:type42_unk_f1b58 33.000 107.800 + angle_coeff @angle:type43_unk_f1b58 33.000 107.800 + angle_coeff @angle:type44_unk_f1b58 33.000 107.800 + angle_coeff @angle:type45_unk_f1b58 37.500 110.700 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_f1b58 opls -1.420 -0.620 0.100 0.000 + dihedral_coeff @dihedral:type2_unk_f1b58 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_f1b58 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_f1b58 opls -1.420 -0.620 0.100 0.000 + dihedral_coeff @dihedral:type5_unk_f1b58 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_f1b58 opls -1.420 -0.620 0.100 0.000 + dihedral_coeff @dihedral:type7_unk_f1b58 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type8_unk_f1b58 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type9_unk_f1b58 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type10_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_f1b58 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type12_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type13_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_f1b58 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type15_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type16_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type17_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type18_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type19_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type20_unk_f1b58 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type21_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type22_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type23_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type24_unk_f1b58 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type25_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type26_unk_f1b58 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type27_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type28_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type29_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type30_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type31_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type32_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type33_unk_f1b58 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type34_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type35_unk_f1b58 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type36_unk_f1b58 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type37_unk_f1b58 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type38_unk_f1b58 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type39_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type40_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type41_unk_f1b58 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type42_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type43_unk_f1b58 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type44_unk_f1b58 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type45_unk_f1b58 opls 0.000 0.000 0.300 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_f1b58 0.000 -1 2 + improper_coeff @improper:type2_unk_f1b58 0.000 -1 2 + improper_coeff @improper:type3_unk_f1b58 0.000 -1 2 + improper_coeff @improper:type4_unk_f1b58 0.000 -1 2 + improper_coeff @improper:type5_unk_f1b58 0.000 -1 2 + improper_coeff @improper:type6_unk_f1b58 0.000 -1 2 + improper_coeff @improper:type7_unk_f1b58 0.000 -1 2 + improper_coeff @improper:type8_unk_f1b58 0.000 -1 2 + improper_coeff @improper:type9_unk_f1b58 0.000 -1 2 + improper_coeff @improper:type10_unk_f1b58 0.000 -1 2 + improper_coeff @improper:type11_unk_f1b58 0.000 -1 2 + improper_coeff @improper:type12_unk_f1b58 0.000 -1 2 + improper_coeff @improper:type13_unk_f1b58 0.000 -1 2 + improper_coeff @improper:type14_unk_f1b58 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_f1b58 12.011 + @atom:type2_c_unk_f1b58 12.011 + @atom:type3_o_unk_f1b58 15.999 + @atom:type4_p_unk_f1b58 30.974 + @atom:type5_o_unk_f1b58 15.999 + @atom:type6_o_unk_f1b58 15.999 + @atom:type7_c_unk_f1b58 12.011 + @atom:type8_c_unk_f1b58 12.011 + @atom:type9_o_unk_f1b58 15.999 + @atom:type10_c_unk_f1b58 12.011 + @atom:type11_c_unk_f1b58 12.011 + @atom:type12_h_unk_f1b58 1.008 + @atom:type13_h_unk_f1b58 1.008 + @atom:type14_h_unk_f1b58 1.008 + @atom:type15_h_unk_f1b58 1.008 + @atom:type16_h_unk_f1b58 1.008 + @atom:type17_h_unk_f1b58 1.008 + @atom:type18_h_unk_f1b58 1.008 + @atom:type19_h_unk_f1b58 1.008 + @atom:type20_h_unk_f1b58 1.008 + @atom:type21_h_unk_f1b58 1.008 + @atom:type22_h_unk_f1b58 1.008 + @atom:type23_h_unk_f1b58 1.008 + @atom:type24_h_unk_f1b58 1.008 + @atom:type25_h_unk_f1b58 1.008 + @atom:type26_h_unk_f1b58 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_f1b58 -0.23740000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_f1b58 -0.00530000 -0.530 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_f1b58 -0.83540000 -1.002 1.00000 1.34962 + $atom:id4 $mol:m1 @atom:type4_p_unk_f1b58 2.91740000 -2.610 0.99805 1.27519 + $atom:id5 $mol:m1 @atom:type5_o_unk_f1b58 -1.24000000 -3.062 -0.14714 0.45314 + $atom:id6 $mol:m1 @atom:type6_o_unk_f1b58 -0.83490000 -3.211 0.85944 2.76279 + $atom:id7 $mol:m1 @atom:type7_c_unk_f1b58 -0.00500000 -4.629 0.74004 2.62192 + $atom:id8 $mol:m1 @atom:type8_c_unk_f1b58 -0.23710000 -5.266 0.60224 4.00605 + $atom:id9 $mol:m1 @atom:type9_o_unk_f1b58 -0.82130000 -3.114 2.37178 0.60774 + $atom:id10 $mol:m1 @atom:type10_c_unk_f1b58 -0.02900000 -2.642 3.43158 1.44269 + $atom:id11 $mol:m1 @atom:type11_c_unk_f1b58 -0.23370000 -3.089 4.77442 0.85911 + $atom:id12 $mol:m1 @atom:type12_h_unk_f1b58 0.09970000 1.361 1.00130 -1.02833 + $atom:id13 $mol:m1 @atom:type13_h_unk_f1b58 0.09970000 1.361 1.89136 0.51239 + $atom:id14 $mol:m1 @atom:type14_h_unk_f1b58 0.09970000 1.361 0.10832 0.51094 + $atom:id15 $mol:m1 @atom:type15_h_unk_f1b58 0.11380000 -0.891 1.89142 -0.51229 + $atom:id16 $mol:m1 @atom:type16_h_unk_f1b58 0.11380000 -0.889 0.10606 -0.51100 + $atom:id17 $mol:m1 @atom:type17_h_unk_f1b58 0.11310000 -5.018 1.63285 2.13025 + $atom:id18 $mol:m1 @atom:type18_h_unk_f1b58 0.11310000 -4.859 -0.14248 2.02597 + $atom:id19 $mol:m1 @atom:type19_h_unk_f1b58 0.09990000 -6.347 0.51245 3.89868 + $atom:id20 $mol:m1 @atom:type20_h_unk_f1b58 0.09990000 -4.874 -0.28957 4.49576 + $atom:id21 $mol:m1 @atom:type21_h_unk_f1b58 0.09990000 -5.031 1.48462 4.60080 + $atom:id22 $mol:m1 @atom:type22_h_unk_f1b58 0.10010000 -3.057 3.31487 2.44382 + $atom:id23 $mol:m1 @atom:type23_h_unk_f1b58 0.10010000 -1.553 3.39737 1.48670 + $atom:id24 $mol:m1 @atom:type24_h_unk_f1b58 0.10290000 -2.730 5.58134 1.49689 + $atom:id25 $mol:m1 @atom:type25_h_unk_f1b58 0.10290000 -2.674 4.88785 -0.14137 + $atom:id26 $mol:m1 @atom:type26_h_unk_f1b58 0.10290000 -4.178 4.80366 0.81542 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_f1b58 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_f1b58 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_f1b58 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_f1b58 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_f1b58 $atom:id6 $atom:id4 + $bond:id6 @bond:type6_unk_f1b58 $atom:id7 $atom:id6 + $bond:id7 @bond:type7_unk_f1b58 $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_f1b58 $atom:id9 $atom:id4 + $bond:id9 @bond:type9_unk_f1b58 $atom:id10 $atom:id9 + $bond:id10 @bond:type10_unk_f1b58 $atom:id11 $atom:id10 + $bond:id11 @bond:type11_unk_f1b58 $atom:id12 $atom:id1 + $bond:id12 @bond:type12_unk_f1b58 $atom:id13 $atom:id1 + $bond:id13 @bond:type13_unk_f1b58 $atom:id14 $atom:id1 + $bond:id14 @bond:type14_unk_f1b58 $atom:id15 $atom:id2 + $bond:id15 @bond:type15_unk_f1b58 $atom:id16 $atom:id2 + $bond:id16 @bond:type16_unk_f1b58 $atom:id17 $atom:id7 + $bond:id17 @bond:type17_unk_f1b58 $atom:id18 $atom:id7 + $bond:id18 @bond:type18_unk_f1b58 $atom:id19 $atom:id8 + $bond:id19 @bond:type19_unk_f1b58 $atom:id20 $atom:id8 + $bond:id20 @bond:type20_unk_f1b58 $atom:id21 $atom:id8 + $bond:id21 @bond:type21_unk_f1b58 $atom:id22 $atom:id10 + $bond:id22 @bond:type22_unk_f1b58 $atom:id23 $atom:id10 + $bond:id23 @bond:type23_unk_f1b58 $atom:id24 $atom:id11 + $bond:id24 @bond:type24_unk_f1b58 $atom:id25 $atom:id11 + $bond:id25 @bond:type25_unk_f1b58 $atom:id26 $atom:id11 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_f1b58 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_f1b58 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_f1b58 $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_f1b58 $atom:id3 $atom:id4 $atom:id6 + $angle:id5 @angle:type5_unk_f1b58 $atom:id4 $atom:id6 $atom:id7 + $angle:id6 @angle:type6_unk_f1b58 $atom:id6 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_f1b58 $atom:id3 $atom:id4 $atom:id9 + $angle:id8 @angle:type8_unk_f1b58 $atom:id4 $atom:id9 $atom:id10 + $angle:id9 @angle:type9_unk_f1b58 $atom:id9 $atom:id10 $atom:id11 + $angle:id10 @angle:type10_unk_f1b58 $atom:id2 $atom:id1 $atom:id12 + $angle:id11 @angle:type11_unk_f1b58 $atom:id2 $atom:id1 $atom:id13 + $angle:id12 @angle:type12_unk_f1b58 $atom:id2 $atom:id1 $atom:id14 + $angle:id13 @angle:type13_unk_f1b58 $atom:id1 $atom:id2 $atom:id15 + $angle:id14 @angle:type14_unk_f1b58 $atom:id1 $atom:id2 $atom:id16 + $angle:id15 @angle:type15_unk_f1b58 $atom:id6 $atom:id7 $atom:id17 + $angle:id16 @angle:type16_unk_f1b58 $atom:id6 $atom:id7 $atom:id18 + $angle:id17 @angle:type17_unk_f1b58 $atom:id7 $atom:id8 $atom:id19 + $angle:id18 @angle:type18_unk_f1b58 $atom:id7 $atom:id8 $atom:id20 + $angle:id19 @angle:type19_unk_f1b58 $atom:id7 $atom:id8 $atom:id21 + $angle:id20 @angle:type20_unk_f1b58 $atom:id9 $atom:id10 $atom:id22 + $angle:id21 @angle:type21_unk_f1b58 $atom:id9 $atom:id10 $atom:id23 + $angle:id22 @angle:type22_unk_f1b58 $atom:id10 $atom:id11 $atom:id24 + $angle:id23 @angle:type23_unk_f1b58 $atom:id10 $atom:id11 $atom:id25 + $angle:id24 @angle:type24_unk_f1b58 $atom:id10 $atom:id11 $atom:id26 + $angle:id25 @angle:type25_unk_f1b58 $atom:id5 $atom:id4 $atom:id6 + $angle:id26 @angle:type26_unk_f1b58 $atom:id8 $atom:id7 $atom:id18 + $angle:id27 @angle:type27_unk_f1b58 $atom:id19 $atom:id8 $atom:id21 + $angle:id28 @angle:type28_unk_f1b58 $atom:id15 $atom:id2 $atom:id16 + $angle:id29 @angle:type29_unk_f1b58 $atom:id24 $atom:id11 $atom:id25 + $angle:id30 @angle:type30_unk_f1b58 $atom:id19 $atom:id8 $atom:id20 + $angle:id31 @angle:type31_unk_f1b58 $atom:id12 $atom:id1 $atom:id13 + $angle:id32 @angle:type32_unk_f1b58 $atom:id3 $atom:id2 $atom:id15 + $angle:id33 @angle:type33_unk_f1b58 $atom:id5 $atom:id4 $atom:id9 + $angle:id34 @angle:type34_unk_f1b58 $atom:id12 $atom:id1 $atom:id14 + $angle:id35 @angle:type35_unk_f1b58 $atom:id3 $atom:id2 $atom:id16 + $angle:id36 @angle:type36_unk_f1b58 $atom:id24 $atom:id11 $atom:id26 + $angle:id37 @angle:type37_unk_f1b58 $atom:id11 $atom:id10 $atom:id22 + $angle:id38 @angle:type38_unk_f1b58 $atom:id6 $atom:id4 $atom:id9 + $angle:id39 @angle:type39_unk_f1b58 $atom:id13 $atom:id1 $atom:id14 + $angle:id40 @angle:type40_unk_f1b58 $atom:id22 $atom:id10 $atom:id23 + $angle:id41 @angle:type41_unk_f1b58 $atom:id8 $atom:id7 $atom:id17 + $angle:id42 @angle:type42_unk_f1b58 $atom:id20 $atom:id8 $atom:id21 + $angle:id43 @angle:type43_unk_f1b58 $atom:id25 $atom:id11 $atom:id26 + $angle:id44 @angle:type44_unk_f1b58 $atom:id17 $atom:id7 $atom:id18 + $angle:id45 @angle:type45_unk_f1b58 $atom:id11 $atom:id10 $atom:id23 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_f1b58 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_f1b58 $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_f1b58 $atom:id7 $atom:id6 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_f1b58 $atom:id8 $atom:id7 $atom:id6 $atom:id4 + $dihedral:id5 @dihedral:type5_unk_f1b58 $atom:id10 $atom:id9 $atom:id4 $atom:id3 + $dihedral:id6 @dihedral:type6_unk_f1b58 $atom:id11 $atom:id10 $atom:id9 $atom:id4 + $dihedral:id7 @dihedral:type7_unk_f1b58 $atom:id12 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_f1b58 $atom:id19 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id9 @dihedral:type9_unk_f1b58 $atom:id24 $atom:id11 $atom:id10 $atom:id9 + $dihedral:id10 @dihedral:type10_unk_f1b58 $atom:id16 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id11 @dihedral:type11_unk_f1b58 $atom:id25 $atom:id11 $atom:id10 $atom:id9 + $dihedral:id12 @dihedral:type12_unk_f1b58 $atom:id24 $atom:id11 $atom:id10 $atom:id22 + $dihedral:id13 @dihedral:type13_unk_f1b58 $atom:id15 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id14 @dihedral:type14_unk_f1b58 $atom:id10 $atom:id9 $atom:id4 $atom:id6 + $dihedral:id15 @dihedral:type15_unk_f1b58 $atom:id26 $atom:id11 $atom:id10 $atom:id23 + $dihedral:id16 @dihedral:type16_unk_f1b58 $atom:id15 $atom:id2 $atom:id1 $atom:id12 + $dihedral:id17 @dihedral:type17_unk_f1b58 $atom:id22 $atom:id10 $atom:id9 $atom:id4 + $dihedral:id18 @dihedral:type18_unk_f1b58 $atom:id18 $atom:id7 $atom:id6 $atom:id4 + $dihedral:id19 @dihedral:type19_unk_f1b58 $atom:id25 $atom:id11 $atom:id10 $atom:id23 + $dihedral:id20 @dihedral:type20_unk_f1b58 $atom:id6 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id21 @dihedral:type21_unk_f1b58 $atom:id21 $atom:id8 $atom:id7 $atom:id17 + $dihedral:id22 @dihedral:type22_unk_f1b58 $atom:id16 $atom:id2 $atom:id1 $atom:id13 + $dihedral:id23 @dihedral:type23_unk_f1b58 $atom:id15 $atom:id2 $atom:id1 $atom:id14 + $dihedral:id24 @dihedral:type24_unk_f1b58 $atom:id21 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id25 @dihedral:type25_unk_f1b58 $atom:id23 $atom:id10 $atom:id9 $atom:id4 + $dihedral:id26 @dihedral:type26_unk_f1b58 $atom:id13 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id27 @dihedral:type27_unk_f1b58 $atom:id21 $atom:id8 $atom:id7 $atom:id18 + $dihedral:id28 @dihedral:type28_unk_f1b58 $atom:id26 $atom:id11 $atom:id10 $atom:id22 + $dihedral:id29 @dihedral:type29_unk_f1b58 $atom:id25 $atom:id11 $atom:id10 $atom:id22 + $dihedral:id30 @dihedral:type30_unk_f1b58 $atom:id19 $atom:id8 $atom:id7 $atom:id18 + $dihedral:id31 @dihedral:type31_unk_f1b58 $atom:id20 $atom:id8 $atom:id7 $atom:id17 + $dihedral:id32 @dihedral:type32_unk_f1b58 $atom:id19 $atom:id8 $atom:id7 $atom:id17 + $dihedral:id33 @dihedral:type33_unk_f1b58 $atom:id9 $atom:id4 $atom:id6 $atom:id7 + $dihedral:id34 @dihedral:type34_unk_f1b58 $atom:id20 $atom:id8 $atom:id7 $atom:id18 + $dihedral:id35 @dihedral:type35_unk_f1b58 $atom:id20 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id36 @dihedral:type36_unk_f1b58 $atom:id14 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id37 @dihedral:type37_unk_f1b58 $atom:id10 $atom:id9 $atom:id4 $atom:id5 + $dihedral:id38 @dihedral:type38_unk_f1b58 $atom:id26 $atom:id11 $atom:id10 $atom:id9 + $dihedral:id39 @dihedral:type39_unk_f1b58 $atom:id17 $atom:id7 $atom:id6 $atom:id4 + $dihedral:id40 @dihedral:type40_unk_f1b58 $atom:id24 $atom:id11 $atom:id10 $atom:id23 + $dihedral:id41 @dihedral:type41_unk_f1b58 $atom:id9 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id42 @dihedral:type42_unk_f1b58 $atom:id16 $atom:id2 $atom:id1 $atom:id14 + $dihedral:id43 @dihedral:type43_unk_f1b58 $atom:id7 $atom:id6 $atom:id4 $atom:id5 + $dihedral:id44 @dihedral:type44_unk_f1b58 $atom:id15 $atom:id2 $atom:id1 $atom:id13 + $dihedral:id45 @dihedral:type45_unk_f1b58 $atom:id16 $atom:id2 $atom:id1 $atom:id12 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_f1b58 $atom:id4 $atom:id3 $atom:id5 $atom:id6 + $improper:id2 @improper:type2_unk_f1b58 $atom:id4 $atom:id9 $atom:id3 $atom:id5 + $improper:id3 @improper:type3_unk_f1b58 $atom:id1 $atom:id2 $atom:id12 $atom:id13 + $improper:id4 @improper:type4_unk_f1b58 $atom:id1 $atom:id2 $atom:id12 $atom:id14 + $improper:id5 @improper:type5_unk_f1b58 $atom:id2 $atom:id1 $atom:id3 $atom:id15 + $improper:id6 @improper:type6_unk_f1b58 $atom:id2 $atom:id1 $atom:id3 $atom:id16 + $improper:id7 @improper:type7_unk_f1b58 $atom:id7 $atom:id17 $atom:id6 $atom:id8 + $improper:id8 @improper:type8_unk_f1b58 $atom:id7 $atom:id18 $atom:id6 $atom:id8 + $improper:id9 @improper:type9_unk_f1b58 $atom:id8 $atom:id19 $atom:id20 $atom:id7 + $improper:id10 @improper:type10_unk_f1b58 $atom:id8 $atom:id19 $atom:id21 $atom:id7 + $improper:id11 @improper:type11_unk_f1b58 $atom:id10 $atom:id9 $atom:id11 $atom:id22 + $improper:id12 @improper:type12_unk_f1b58 $atom:id10 $atom:id9 $atom:id11 $atom:id23 + $improper:id13 @improper:type13_unk_f1b58 $atom:id11 $atom:id25 $atom:id10 $atom:id24 + $improper:id14 @improper:type14_unk_f1b58 $atom:id11 $atom:id26 $atom:id24 $atom:id10 + } +} # end of "C6H15O4P inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C6H15O4P.pdb b/electrolytes/ff/C6H15O4P.pdb new file mode 100644 index 0000000..e1d5869 --- /dev/null +++ b/electrolytes/ff/C6H15O4P.pdb @@ -0,0 +1,54 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 0.997 1.001 0.001 +ATOM 2 C01 UNK 1 -0.533 1.001 0.000 +ATOM 3 O02 UNK 1 -1.007 1.002 1.349 +ATOM 4 P03 UNK 1 -2.615 1.000 1.274 +ATOM 5 O04 UNK 1 -3.066 -0.146 0.452 +ATOM 6 O05 UNK 1 -3.217 0.861 2.761 +ATOM 7 C06 UNK 1 -4.634 0.742 2.619 +ATOM 8 C07 UNK 1 -5.272 0.604 4.003 +ATOM 9 O08 UNK 1 -3.118 2.373 0.606 +ATOM 10 C09 UNK 1 -2.647 3.433 1.441 +ATOM 11 C0A UNK 1 -3.093 4.776 0.857 +ATOM 12 H0B UNK 1 1.358 1.003 -1.027 +ATOM 13 H0C UNK 1 1.357 1.893 0.514 +ATOM 14 H0D UNK 1 1.357 0.110 0.513 +ATOM 15 H0E UNK 1 -0.894 1.893 -0.512 +ATOM 16 H0F UNK 1 -0.892 0.108 -0.511 +ATOM 17 H0G UNK 1 -5.023 1.635 2.127 +ATOM 18 H0H UNK 1 -4.864 -0.141 2.023 +ATOM 19 H0I UNK 1 -6.353 0.515 3.895 +ATOM 20 H0J UNK 1 -4.880 -0.288 4.493 +ATOM 21 H0K UNK 1 -5.038 1.487 4.598 +ATOM 22 H0M UNK 1 -3.062 3.317 2.442 +ATOM 23 H0N UNK 1 -1.557 3.399 1.486 +ATOM 24 H0O UNK 1 -2.734 5.583 1.495 +ATOM 25 H0P UNK 1 -2.677 4.889 -0.143 +ATOM 26 H0Q UNK 1 -4.182 4.805 0.813 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 4 6 +CONECT 6 7 +CONECT 7 8 +CONECT 4 9 +CONECT 9 10 +CONECT 10 11 +CONECT 1 12 +CONECT 1 13 +CONECT 1 14 +CONECT 2 15 +CONECT 2 16 +CONECT 7 17 +CONECT 7 18 +CONECT 8 19 +CONECT 8 20 +CONECT 8 21 +CONECT 10 22 +CONECT 10 23 +CONECT 11 24 +CONECT 11 25 +CONECT 11 26 +END \ No newline at end of file diff --git a/electrolytes/ff/C6H18N3OP.pdb b/electrolytes/ff/C6H18N3OP.pdb new file mode 100644 index 0000000..6217789 --- /dev/null +++ b/electrolytes/ff/C6H18N3OP.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-09-18 +HETATM 1 O1 UNL 1 -0.184 -0.217 1.804 1.00 0.00 O +HETATM 2 P1 UNL 1 -0.095 -0.084 0.296 1.00 0.00 P +HETATM 3 N1 UNL 1 1.044 -1.292 -0.342 1.00 0.00 N +HETATM 4 C1 UNL 1 1.990 -1.731 0.692 1.00 0.00 C +HETATM 5 C2 UNL 1 1.756 -0.762 -1.511 1.00 0.00 C +HETATM 6 N2 UNL 1 0.451 1.555 -0.126 1.00 0.00 N +HETATM 7 C3 UNL 1 1.479 2.011 0.821 1.00 0.00 C +HETATM 8 C4 UNL 1 -0.682 2.488 -0.106 1.00 0.00 C +HETATM 9 N3 UNL 1 -1.698 -0.375 -0.420 1.00 0.00 N +HETATM 10 C5 UNL 1 -2.748 -0.238 0.601 1.00 0.00 C +HETATM 11 C6 UNL 1 -1.758 -1.720 -1.008 1.00 0.00 C +HETATM 12 H1 UNL 1 1.441 -2.230 1.519 1.00 0.00 H +HETATM 13 H2 UNL 1 2.577 -0.883 1.101 1.00 0.00 H +HETATM 14 H3 UNL 1 2.693 -2.482 0.271 1.00 0.00 H +HETATM 15 H4 UNL 1 2.335 -1.576 -1.997 1.00 0.00 H +HETATM 16 H5 UNL 1 2.457 0.052 -1.230 1.00 0.00 H +HETATM 17 H6 UNL 1 1.033 -0.378 -2.262 1.00 0.00 H +HETATM 18 H7 UNL 1 1.090 2.044 1.863 1.00 0.00 H +HETATM 19 H8 UNL 1 2.366 1.351 0.781 1.00 0.00 H +HETATM 20 H9 UNL 1 1.829 3.028 0.542 1.00 0.00 H +HETATM 21 H10 UNL 1 -0.342 3.506 -0.393 1.00 0.00 H +HETATM 22 H11 UNL 1 -1.444 2.186 -0.855 1.00 0.00 H +HETATM 23 H12 UNL 1 -1.146 2.540 0.904 1.00 0.00 H +HETATM 24 H13 UNL 1 -2.699 0.761 1.080 1.00 0.00 H +HETATM 25 H14 UNL 1 -3.749 -0.320 0.126 1.00 0.00 H +HETATM 26 H15 UNL 1 -2.657 -1.022 1.385 1.00 0.00 H +HETATM 27 H16 UNL 1 -2.776 -1.921 -1.408 1.00 0.00 H +HETATM 28 H17 UNL 1 -1.505 -2.502 -0.258 1.00 0.00 H +HETATM 29 H18 UNL 1 -1.060 -1.790 -1.868 1.00 0.00 H +TER 30 UNL 1 +CONECT 1 2 +CONECT 2 1 3 6 9 +CONECT 3 2 4 5 +CONECT 4 3 12 13 14 +CONECT 5 3 15 16 17 +CONECT 6 2 7 8 +CONECT 7 6 18 19 20 +CONECT 8 6 21 22 23 +CONECT 9 2 10 11 +CONECT 10 9 24 25 26 +CONECT 11 9 27 28 29 +CONECT 12 4 +CONECT 13 4 +CONECT 14 4 +CONECT 15 5 +CONECT 16 5 +CONECT 17 5 +CONECT 18 7 +CONECT 19 7 +CONECT 20 7 +CONECT 21 8 +CONECT 22 8 +CONECT 23 8 +CONECT 24 10 +CONECT 25 10 +CONECT 26 10 +CONECT 27 11 +CONECT 28 11 +CONECT 29 11 +END diff --git a/electrolytes/ff/C6H18NSi2-.lt b/electrolytes/ff/C6H18NSi2-.lt new file mode 100644 index 0000000..f9eb29a --- /dev/null +++ b/electrolytes/ff/C6H18NSi2-.lt @@ -0,0 +1,413 @@ +C6H18NSi2- inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_78bbe @atom:type1_c_unk_78bbe 0.066 3.5000000 + pair_coeff @atom:type2_si_unk_78bbe @atom:type2_si_unk_78bbe 0.100 4.0000000 + pair_coeff @atom:type3_c_unk_78bbe @atom:type3_c_unk_78bbe 0.066 3.5000000 + pair_coeff @atom:type4_c_unk_78bbe @atom:type4_c_unk_78bbe 0.066 3.5000000 + pair_coeff @atom:type5_n_unk_78bbe @atom:type5_n_unk_78bbe 0.170 3.2500000 + pair_coeff @atom:type6_si_unk_78bbe @atom:type6_si_unk_78bbe 0.100 4.0000000 + pair_coeff @atom:type7_c_unk_78bbe @atom:type7_c_unk_78bbe 0.066 3.5000000 + pair_coeff @atom:type8_c_unk_78bbe @atom:type8_c_unk_78bbe 0.066 3.5000000 + pair_coeff @atom:type9_c_unk_78bbe @atom:type9_c_unk_78bbe 0.066 3.5000000 + pair_coeff @atom:type10_h_unk_78bbe @atom:type10_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_78bbe @atom:type11_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_78bbe @atom:type12_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_78bbe @atom:type13_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_78bbe @atom:type14_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_78bbe @atom:type15_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_78bbe @atom:type16_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_78bbe @atom:type17_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_78bbe @atom:type18_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type19_h_unk_78bbe @atom:type19_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type20_h_unk_78bbe @atom:type20_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type21_h_unk_78bbe @atom:type21_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type22_h_unk_78bbe @atom:type22_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type23_h_unk_78bbe @atom:type23_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type24_h_unk_78bbe @atom:type24_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type25_h_unk_78bbe @atom:type25_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type26_h_unk_78bbe @atom:type26_h_unk_78bbe 0.030 2.5000000 + pair_coeff @atom:type27_h_unk_78bbe @atom:type27_h_unk_78bbe 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_78bbe 187.0000 1.8600 + bond_coeff @bond:type2_unk_78bbe 187.0000 1.8600 + bond_coeff @bond:type3_unk_78bbe 187.0000 1.8600 + bond_coeff @bond:type4_unk_78bbe 250.0000 1.7300 + bond_coeff @bond:type5_unk_78bbe 250.0000 1.7300 + bond_coeff @bond:type6_unk_78bbe 187.0000 1.8600 + bond_coeff @bond:type7_unk_78bbe 187.0000 1.8600 + bond_coeff @bond:type8_unk_78bbe 187.0000 1.8600 + bond_coeff @bond:type9_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type10_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type11_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type12_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type13_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type14_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type15_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type16_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type17_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type18_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type19_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type20_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type21_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type22_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type23_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type24_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type25_unk_78bbe 340.0000 1.0900 + bond_coeff @bond:type26_unk_78bbe 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_78bbe 60.000 110.000 + angle_coeff @angle:type2_unk_78bbe 60.000 110.000 + angle_coeff @angle:type3_unk_78bbe 42.500 109.500 + angle_coeff @angle:type4_unk_78bbe 60.260 116.570 + angle_coeff @angle:type5_unk_78bbe 42.500 109.500 + angle_coeff @angle:type6_unk_78bbe 42.500 109.500 + angle_coeff @angle:type7_unk_78bbe 42.500 109.500 + angle_coeff @angle:type8_unk_78bbe 35.000 109.500 + angle_coeff @angle:type9_unk_78bbe 35.000 109.500 + angle_coeff @angle:type10_unk_78bbe 35.000 109.500 + angle_coeff @angle:type11_unk_78bbe 35.000 109.500 + angle_coeff @angle:type12_unk_78bbe 35.000 109.500 + angle_coeff @angle:type13_unk_78bbe 35.000 109.500 + angle_coeff @angle:type14_unk_78bbe 35.000 109.500 + angle_coeff @angle:type15_unk_78bbe 35.000 109.500 + angle_coeff @angle:type16_unk_78bbe 35.000 109.500 + angle_coeff @angle:type17_unk_78bbe 35.000 109.500 + angle_coeff @angle:type18_unk_78bbe 35.000 109.500 + angle_coeff @angle:type19_unk_78bbe 35.000 109.500 + angle_coeff @angle:type20_unk_78bbe 35.000 109.500 + angle_coeff @angle:type21_unk_78bbe 35.000 109.500 + angle_coeff @angle:type22_unk_78bbe 35.000 109.500 + angle_coeff @angle:type23_unk_78bbe 35.000 109.500 + angle_coeff @angle:type24_unk_78bbe 35.000 109.500 + angle_coeff @angle:type25_unk_78bbe 35.000 109.500 + angle_coeff @angle:type26_unk_78bbe 33.000 107.800 + angle_coeff @angle:type27_unk_78bbe 60.000 110.000 + angle_coeff @angle:type28_unk_78bbe 33.000 107.800 + angle_coeff @angle:type29_unk_78bbe 33.000 107.800 + angle_coeff @angle:type30_unk_78bbe 33.000 107.800 + angle_coeff @angle:type31_unk_78bbe 33.000 107.800 + angle_coeff @angle:type32_unk_78bbe 33.000 107.800 + angle_coeff @angle:type33_unk_78bbe 33.000 107.800 + angle_coeff @angle:type34_unk_78bbe 33.000 107.800 + angle_coeff @angle:type35_unk_78bbe 60.000 110.000 + angle_coeff @angle:type36_unk_78bbe 33.000 107.800 + angle_coeff @angle:type37_unk_78bbe 33.000 107.800 + angle_coeff @angle:type38_unk_78bbe 60.000 110.000 + angle_coeff @angle:type39_unk_78bbe 33.000 107.800 + angle_coeff @angle:type40_unk_78bbe 42.500 109.500 + angle_coeff @angle:type41_unk_78bbe 42.500 109.500 + angle_coeff @angle:type42_unk_78bbe 33.000 107.800 + angle_coeff @angle:type43_unk_78bbe 33.000 107.800 + angle_coeff @angle:type44_unk_78bbe 33.000 107.800 + angle_coeff @angle:type45_unk_78bbe 60.000 110.000 + angle_coeff @angle:type46_unk_78bbe 33.000 107.800 + angle_coeff @angle:type47_unk_78bbe 33.000 107.800 + angle_coeff @angle:type48_unk_78bbe 33.000 107.800 + angle_coeff @angle:type49_unk_78bbe 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_78bbe opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_78bbe opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type4_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type5_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type6_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type7_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type8_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type9_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type10_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type11_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type12_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type13_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type14_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type15_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type16_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type17_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type18_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type19_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type20_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type21_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type22_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type23_unk_78bbe opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type24_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type25_unk_78bbe opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type26_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type27_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type28_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type29_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type30_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type31_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type32_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type33_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type34_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type35_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type36_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type37_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type38_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type39_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type40_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type41_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type42_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type43_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type44_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type45_unk_78bbe opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type46_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type47_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type48_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type49_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type50_unk_78bbe opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type51_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type52_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type53_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type54_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type55_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type56_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type57_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type58_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type59_unk_78bbe opls 0.000 0.000 0.180 0.000 + dihedral_coeff @dihedral:type60_unk_78bbe opls 0.000 0.000 0.180 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_78bbe 0.000 -1 2 + improper_coeff @improper:type2_unk_78bbe 0.000 -1 2 + improper_coeff @improper:type3_unk_78bbe 0.000 -1 2 + improper_coeff @improper:type4_unk_78bbe 0.000 -1 2 + improper_coeff @improper:type5_unk_78bbe 0.000 -1 2 + improper_coeff @improper:type6_unk_78bbe 0.000 -1 2 + improper_coeff @improper:type7_unk_78bbe 0.000 -1 2 + improper_coeff @improper:type8_unk_78bbe 0.000 -1 2 + improper_coeff @improper:type9_unk_78bbe 0.000 -1 2 + improper_coeff @improper:type10_unk_78bbe 0.000 -1 2 + improper_coeff @improper:type11_unk_78bbe 0.000 -1 2 + improper_coeff @improper:type12_unk_78bbe 0.000 -1 2 + improper_coeff @improper:type13_unk_78bbe 0.000 -1 2 + improper_coeff @improper:type14_unk_78bbe 0.000 -1 2 + improper_coeff @improper:type15_unk_78bbe 0.000 -1 2 + improper_coeff @improper:type16_unk_78bbe 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_78bbe 12.011 + @atom:type2_si_unk_78bbe 28.085 + @atom:type3_c_unk_78bbe 12.011 + @atom:type4_c_unk_78bbe 12.011 + @atom:type5_n_unk_78bbe 14.007 + @atom:type6_si_unk_78bbe 28.085 + @atom:type7_c_unk_78bbe 12.011 + @atom:type8_c_unk_78bbe 12.011 + @atom:type9_c_unk_78bbe 12.011 + @atom:type10_h_unk_78bbe 1.008 + @atom:type11_h_unk_78bbe 1.008 + @atom:type12_h_unk_78bbe 1.008 + @atom:type13_h_unk_78bbe 1.008 + @atom:type14_h_unk_78bbe 1.008 + @atom:type15_h_unk_78bbe 1.008 + @atom:type16_h_unk_78bbe 1.008 + @atom:type17_h_unk_78bbe 1.008 + @atom:type18_h_unk_78bbe 1.008 + @atom:type19_h_unk_78bbe 1.008 + @atom:type20_h_unk_78bbe 1.008 + @atom:type21_h_unk_78bbe 1.008 + @atom:type22_h_unk_78bbe 1.008 + @atom:type23_h_unk_78bbe 1.008 + @atom:type24_h_unk_78bbe 1.008 + @atom:type25_h_unk_78bbe 1.008 + @atom:type26_h_unk_78bbe 1.008 + @atom:type27_h_unk_78bbe 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_78bbe -0.52120000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_si_unk_78bbe 1.66330000 -0.890 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_78bbe -0.55370000 -1.449 1.00000 1.78899 + $atom:id4 $mol:m1 @atom:type4_c_unk_78bbe -0.55400000 -1.451 2.60079 -0.79828 + $atom:id5 $mol:m1 @atom:type5_n_unk_78bbe -2.05280000 -1.414 -0.41250 -0.86963 + $atom:id6 $mol:m1 @atom:type6_si_unk_78bbe 1.66230000 -3.105 -0.76200 -1.08702 + $atom:id7 $mol:m1 @atom:type7_c_unk_78bbe -0.55430000 -4.022 -0.97307 0.53310 + $atom:id8 $mol:m1 @atom:type8_c_unk_78bbe -0.55340000 -3.984 0.54501 -2.10503 + $atom:id9 $mol:m1 @atom:type9_c_unk_78bbe -0.52110000 -3.232 -2.39554 -2.02876 + $atom:id10 $mol:m1 @atom:type10_h_unk_78bbe 0.05450000 1.378 1.87293 0.54038 + $atom:id11 $mol:m1 @atom:type11_h_unk_78bbe 0.05450000 1.385 1.03583 -1.02329 + $atom:id12 $mol:m1 @atom:type12_h_unk_78bbe 0.05450000 1.384 0.09964 0.48860 + $atom:id13 $mol:m1 @atom:type13_h_unk_78bbe 0.05470000 -0.895 1.75461 2.35717 + $atom:id14 $mol:m1 @atom:type14_h_unk_78bbe 0.05470000 -1.268 0.02701 2.25760 + $atom:id15 $mol:m1 @atom:type15_h_unk_78bbe 0.05470000 -2.511 1.24041 1.87866 + $atom:id16 $mol:m1 @atom:type16_h_unk_78bbe 0.05480000 -0.904 3.44663 -0.37131 + $atom:id17 $mol:m1 @atom:type17_h_unk_78bbe 0.05480000 -2.516 2.78070 -0.62931 + $atom:id18 $mol:m1 @atom:type18_h_unk_78bbe 0.05480000 -1.263 2.58831 -1.87621 + $atom:id19 $mol:m1 @atom:type19_h_unk_78bbe 0.05500000 -4.199 -0.01108 1.02122 + $atom:id20 $mol:m1 @atom:type20_h_unk_78bbe 0.05500000 -3.464 -1.61677 1.21960 + $atom:id21 $mol:m1 @atom:type21_h_unk_78bbe 0.05500000 -4.999 -1.43359 0.35568 + $atom:id22 $mol:m1 @atom:type22_h_unk_78bbe 0.05470000 -4.147 1.45956 -1.52956 + $atom:id23 $mol:m1 @atom:type23_h_unk_78bbe 0.05470000 -4.965 0.17760 -2.42160 + $atom:id24 $mol:m1 @atom:type24_h_unk_78bbe 0.05470000 -3.410 0.79446 -3.00243 + $atom:id25 $mol:m1 @atom:type25_h_unk_78bbe 0.05460000 -2.757 -3.20359 -1.46457 + $atom:id26 $mol:m1 @atom:type26_h_unk_78bbe 0.05460000 -2.743 -2.31692 -3.00456 + $atom:id27 $mol:m1 @atom:type27_h_unk_78bbe 0.05460000 -4.282 -2.65766 -2.18822 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_78bbe $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_78bbe $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_78bbe $atom:id4 $atom:id2 + $bond:id4 @bond:type4_unk_78bbe $atom:id5 $atom:id2 + $bond:id5 @bond:type5_unk_78bbe $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_78bbe $atom:id7 $atom:id6 + $bond:id7 @bond:type7_unk_78bbe $atom:id8 $atom:id6 + $bond:id8 @bond:type8_unk_78bbe $atom:id9 $atom:id6 + $bond:id9 @bond:type9_unk_78bbe $atom:id10 $atom:id1 + $bond:id10 @bond:type10_unk_78bbe $atom:id11 $atom:id1 + $bond:id11 @bond:type11_unk_78bbe $atom:id12 $atom:id1 + $bond:id12 @bond:type12_unk_78bbe $atom:id13 $atom:id3 + $bond:id13 @bond:type13_unk_78bbe $atom:id14 $atom:id3 + $bond:id14 @bond:type14_unk_78bbe $atom:id15 $atom:id3 + $bond:id15 @bond:type15_unk_78bbe $atom:id16 $atom:id4 + $bond:id16 @bond:type16_unk_78bbe $atom:id17 $atom:id4 + $bond:id17 @bond:type17_unk_78bbe $atom:id18 $atom:id4 + $bond:id18 @bond:type18_unk_78bbe $atom:id19 $atom:id7 + $bond:id19 @bond:type19_unk_78bbe $atom:id20 $atom:id7 + $bond:id20 @bond:type20_unk_78bbe $atom:id21 $atom:id7 + $bond:id21 @bond:type21_unk_78bbe $atom:id22 $atom:id8 + $bond:id22 @bond:type22_unk_78bbe $atom:id23 $atom:id8 + $bond:id23 @bond:type23_unk_78bbe $atom:id24 $atom:id8 + $bond:id24 @bond:type24_unk_78bbe $atom:id25 $atom:id9 + $bond:id25 @bond:type25_unk_78bbe $atom:id26 $atom:id9 + $bond:id26 @bond:type26_unk_78bbe $atom:id27 $atom:id9 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_78bbe $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_78bbe $atom:id1 $atom:id2 $atom:id4 + $angle:id3 @angle:type3_unk_78bbe $atom:id1 $atom:id2 $atom:id5 + $angle:id4 @angle:type4_unk_78bbe $atom:id2 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_78bbe $atom:id5 $atom:id6 $atom:id7 + $angle:id6 @angle:type6_unk_78bbe $atom:id5 $atom:id6 $atom:id8 + $angle:id7 @angle:type7_unk_78bbe $atom:id5 $atom:id6 $atom:id9 + $angle:id8 @angle:type8_unk_78bbe $atom:id2 $atom:id1 $atom:id10 + $angle:id9 @angle:type9_unk_78bbe $atom:id2 $atom:id1 $atom:id11 + $angle:id10 @angle:type10_unk_78bbe $atom:id2 $atom:id1 $atom:id12 + $angle:id11 @angle:type11_unk_78bbe $atom:id2 $atom:id3 $atom:id13 + $angle:id12 @angle:type12_unk_78bbe $atom:id2 $atom:id3 $atom:id14 + $angle:id13 @angle:type13_unk_78bbe $atom:id2 $atom:id3 $atom:id15 + $angle:id14 @angle:type14_unk_78bbe $atom:id2 $atom:id4 $atom:id16 + $angle:id15 @angle:type15_unk_78bbe $atom:id2 $atom:id4 $atom:id17 + $angle:id16 @angle:type16_unk_78bbe $atom:id2 $atom:id4 $atom:id18 + $angle:id17 @angle:type17_unk_78bbe $atom:id6 $atom:id7 $atom:id19 + $angle:id18 @angle:type18_unk_78bbe $atom:id6 $atom:id7 $atom:id20 + $angle:id19 @angle:type19_unk_78bbe $atom:id6 $atom:id7 $atom:id21 + $angle:id20 @angle:type20_unk_78bbe $atom:id6 $atom:id8 $atom:id22 + $angle:id21 @angle:type21_unk_78bbe $atom:id6 $atom:id8 $atom:id23 + $angle:id22 @angle:type22_unk_78bbe $atom:id6 $atom:id8 $atom:id24 + $angle:id23 @angle:type23_unk_78bbe $atom:id6 $atom:id9 $atom:id25 + $angle:id24 @angle:type24_unk_78bbe $atom:id6 $atom:id9 $atom:id26 + $angle:id25 @angle:type25_unk_78bbe $atom:id6 $atom:id9 $atom:id27 + $angle:id26 @angle:type26_unk_78bbe $atom:id22 $atom:id8 $atom:id24 + $angle:id27 @angle:type27_unk_78bbe $atom:id7 $atom:id6 $atom:id9 + $angle:id28 @angle:type28_unk_78bbe $atom:id19 $atom:id7 $atom:id20 + $angle:id29 @angle:type29_unk_78bbe $atom:id23 $atom:id8 $atom:id24 + $angle:id30 @angle:type30_unk_78bbe $atom:id13 $atom:id3 $atom:id15 + $angle:id31 @angle:type31_unk_78bbe $atom:id25 $atom:id9 $atom:id26 + $angle:id32 @angle:type32_unk_78bbe $atom:id20 $atom:id7 $atom:id21 + $angle:id33 @angle:type33_unk_78bbe $atom:id17 $atom:id4 $atom:id18 + $angle:id34 @angle:type34_unk_78bbe $atom:id16 $atom:id4 $atom:id17 + $angle:id35 @angle:type35_unk_78bbe $atom:id8 $atom:id6 $atom:id9 + $angle:id36 @angle:type36_unk_78bbe $atom:id22 $atom:id8 $atom:id23 + $angle:id37 @angle:type37_unk_78bbe $atom:id11 $atom:id1 $atom:id12 + $angle:id38 @angle:type38_unk_78bbe $atom:id3 $atom:id2 $atom:id4 + $angle:id39 @angle:type39_unk_78bbe $atom:id13 $atom:id3 $atom:id14 + $angle:id40 @angle:type40_unk_78bbe $atom:id3 $atom:id2 $atom:id5 + $angle:id41 @angle:type41_unk_78bbe $atom:id4 $atom:id2 $atom:id5 + $angle:id42 @angle:type42_unk_78bbe $atom:id10 $atom:id1 $atom:id12 + $angle:id43 @angle:type43_unk_78bbe $atom:id10 $atom:id1 $atom:id11 + $angle:id44 @angle:type44_unk_78bbe $atom:id26 $atom:id9 $atom:id27 + $angle:id45 @angle:type45_unk_78bbe $atom:id7 $atom:id6 $atom:id8 + $angle:id46 @angle:type46_unk_78bbe $atom:id19 $atom:id7 $atom:id21 + $angle:id47 @angle:type47_unk_78bbe $atom:id25 $atom:id9 $atom:id27 + $angle:id48 @angle:type48_unk_78bbe $atom:id14 $atom:id3 $atom:id15 + $angle:id49 @angle:type49_unk_78bbe $atom:id16 $atom:id4 $atom:id18 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_78bbe $atom:id6 $atom:id5 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_78bbe $atom:id7 $atom:id6 $atom:id5 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_78bbe $atom:id10 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_78bbe $atom:id13 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id5 @dihedral:type5_unk_78bbe $atom:id16 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id6 @dihedral:type6_unk_78bbe $atom:id19 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id7 @dihedral:type7_unk_78bbe $atom:id22 $atom:id8 $atom:id6 $atom:id5 + $dihedral:id8 @dihedral:type8_unk_78bbe $atom:id25 $atom:id9 $atom:id6 $atom:id5 + $dihedral:id9 @dihedral:type9_unk_78bbe $atom:id23 $atom:id8 $atom:id6 $atom:id9 + $dihedral:id10 @dihedral:type10_unk_78bbe $atom:id15 $atom:id3 $atom:id2 $atom:id5 + $dihedral:id11 @dihedral:type11_unk_78bbe $atom:id14 $atom:id3 $atom:id2 $atom:id5 + $dihedral:id12 @dihedral:type12_unk_78bbe $atom:id15 $atom:id3 $atom:id2 $atom:id4 + $dihedral:id13 @dihedral:type13_unk_78bbe $atom:id26 $atom:id9 $atom:id6 $atom:id5 + $dihedral:id14 @dihedral:type14_unk_78bbe $atom:id15 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id15 @dihedral:type15_unk_78bbe $atom:id25 $atom:id9 $atom:id6 $atom:id7 + $dihedral:id16 @dihedral:type16_unk_78bbe $atom:id21 $atom:id7 $atom:id6 $atom:id9 + $dihedral:id17 @dihedral:type17_unk_78bbe $atom:id10 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id18 @dihedral:type18_unk_78bbe $atom:id11 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id19 @dihedral:type19_unk_78bbe $atom:id17 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id20 @dihedral:type20_unk_78bbe $atom:id18 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id21 @dihedral:type21_unk_78bbe $atom:id19 $atom:id7 $atom:id6 $atom:id9 + $dihedral:id22 @dihedral:type22_unk_78bbe $atom:id22 $atom:id8 $atom:id6 $atom:id9 + $dihedral:id23 @dihedral:type23_unk_78bbe $atom:id6 $atom:id5 $atom:id2 $atom:id4 + $dihedral:id24 @dihedral:type24_unk_78bbe $atom:id16 $atom:id4 $atom:id2 $atom:id5 + $dihedral:id25 @dihedral:type25_unk_78bbe $atom:id8 $atom:id6 $atom:id5 $atom:id2 + $dihedral:id26 @dihedral:type26_unk_78bbe $atom:id18 $atom:id4 $atom:id2 $atom:id1 + $dihedral:id27 @dihedral:type27_unk_78bbe $atom:id24 $atom:id8 $atom:id6 $atom:id7 + $dihedral:id28 @dihedral:type28_unk_78bbe $atom:id24 $atom:id8 $atom:id6 $atom:id5 + $dihedral:id29 @dihedral:type29_unk_78bbe $atom:id17 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id30 @dihedral:type30_unk_78bbe $atom:id12 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id31 @dihedral:type31_unk_78bbe $atom:id16 $atom:id4 $atom:id2 $atom:id3 + $dihedral:id32 @dihedral:type32_unk_78bbe $atom:id11 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id33 @dihedral:type33_unk_78bbe $atom:id10 $atom:id1 $atom:id2 $atom:id5 + $dihedral:id34 @dihedral:type34_unk_78bbe $atom:id26 $atom:id9 $atom:id6 $atom:id7 + $dihedral:id35 @dihedral:type35_unk_78bbe $atom:id21 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id36 @dihedral:type36_unk_78bbe $atom:id21 $atom:id7 $atom:id6 $atom:id8 + $dihedral:id37 @dihedral:type37_unk_78bbe $atom:id23 $atom:id8 $atom:id6 $atom:id7 + $dihedral:id38 @dihedral:type38_unk_78bbe $atom:id14 $atom:id3 $atom:id2 $atom:id4 + $dihedral:id39 @dihedral:type39_unk_78bbe $atom:id13 $atom:id3 $atom:id2 $atom:id5 + $dihedral:id40 @dihedral:type40_unk_78bbe $atom:id27 $atom:id9 $atom:id6 $atom:id8 + $dihedral:id41 @dihedral:type41_unk_78bbe $atom:id13 $atom:id3 $atom:id2 $atom:id4 + $dihedral:id42 @dihedral:type42_unk_78bbe $atom:id19 $atom:id7 $atom:id6 $atom:id8 + $dihedral:id43 @dihedral:type43_unk_78bbe $atom:id20 $atom:id7 $atom:id6 $atom:id8 + $dihedral:id44 @dihedral:type44_unk_78bbe $atom:id27 $atom:id9 $atom:id6 $atom:id7 + $dihedral:id45 @dihedral:type45_unk_78bbe $atom:id6 $atom:id5 $atom:id2 $atom:id3 + $dihedral:id46 @dihedral:type46_unk_78bbe $atom:id17 $atom:id4 $atom:id2 $atom:id5 + $dihedral:id47 @dihedral:type47_unk_78bbe $atom:id12 $atom:id1 $atom:id2 $atom:id5 + $dihedral:id48 @dihedral:type48_unk_78bbe $atom:id12 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id49 @dihedral:type49_unk_78bbe $atom:id11 $atom:id1 $atom:id2 $atom:id5 + $dihedral:id50 @dihedral:type50_unk_78bbe $atom:id9 $atom:id6 $atom:id5 $atom:id2 + $dihedral:id51 @dihedral:type51_unk_78bbe $atom:id20 $atom:id7 $atom:id6 $atom:id9 + $dihedral:id52 @dihedral:type52_unk_78bbe $atom:id23 $atom:id8 $atom:id6 $atom:id5 + $dihedral:id53 @dihedral:type53_unk_78bbe $atom:id26 $atom:id9 $atom:id6 $atom:id8 + $dihedral:id54 @dihedral:type54_unk_78bbe $atom:id27 $atom:id9 $atom:id6 $atom:id5 + $dihedral:id55 @dihedral:type55_unk_78bbe $atom:id24 $atom:id8 $atom:id6 $atom:id9 + $dihedral:id56 @dihedral:type56_unk_78bbe $atom:id25 $atom:id9 $atom:id6 $atom:id8 + $dihedral:id57 @dihedral:type57_unk_78bbe $atom:id14 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id58 @dihedral:type58_unk_78bbe $atom:id22 $atom:id8 $atom:id6 $atom:id7 + $dihedral:id59 @dihedral:type59_unk_78bbe $atom:id20 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id60 @dihedral:type60_unk_78bbe $atom:id18 $atom:id4 $atom:id2 $atom:id5 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_78bbe $atom:id2 $atom:id1 $atom:id3 $atom:id4 + $improper:id2 @improper:type2_unk_78bbe $atom:id2 $atom:id1 $atom:id3 $atom:id5 + $improper:id3 @improper:type3_unk_78bbe $atom:id6 $atom:id5 $atom:id7 $atom:id8 + $improper:id4 @improper:type4_unk_78bbe $atom:id6 $atom:id9 $atom:id5 $atom:id7 + $improper:id5 @improper:type5_unk_78bbe $atom:id1 $atom:id2 $atom:id11 $atom:id10 + $improper:id6 @improper:type6_unk_78bbe $atom:id1 $atom:id2 $atom:id12 $atom:id10 + $improper:id7 @improper:type7_unk_78bbe $atom:id3 $atom:id2 $atom:id13 $atom:id14 + $improper:id8 @improper:type8_unk_78bbe $atom:id3 $atom:id2 $atom:id13 $atom:id15 + $improper:id9 @improper:type9_unk_78bbe $atom:id4 $atom:id17 $atom:id2 $atom:id16 + $improper:id10 @improper:type10_unk_78bbe $atom:id4 $atom:id16 $atom:id18 $atom:id2 + $improper:id11 @improper:type11_unk_78bbe $atom:id7 $atom:id19 $atom:id20 $atom:id6 + $improper:id12 @improper:type12_unk_78bbe $atom:id7 $atom:id19 $atom:id21 $atom:id6 + $improper:id13 @improper:type13_unk_78bbe $atom:id8 $atom:id22 $atom:id6 $atom:id23 + $improper:id14 @improper:type14_unk_78bbe $atom:id8 $atom:id22 $atom:id6 $atom:id24 + $improper:id15 @improper:type15_unk_78bbe $atom:id9 $atom:id26 $atom:id6 $atom:id25 + $improper:id16 @improper:type16_unk_78bbe $atom:id9 $atom:id25 $atom:id27 $atom:id6 + } +} # end of "C6H18NSi2- inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C6H18NSi2-.pdb b/electrolytes/ff/C6H18NSi2-.pdb new file mode 100644 index 0000000..5325f81 --- /dev/null +++ b/electrolytes/ff/C6H18NSi2-.pdb @@ -0,0 +1,58 @@ +REMARK 1 PDBFIXER FROM: output.pdb +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-07-16 +HETATM 1 C00 UNK 1 1.000 1.000 0.000 1.00 0.00 C +HETATM 2 Si1 UNK 1 -0.890 1.000 0.000 1.00 0.00 Si +HETATM 3 C02 UNK 1 -1.449 1.000 1.789 1.00 0.00 C +HETATM 4 C03 UNK 1 -1.451 2.601 -0.798 1.00 0.00 C +HETATM 5 N04 UNK 1 -1.414 -0.413 -0.870 1.00 0.00 N +HETATM 6 Si5 UNK 1 -3.105 -0.762 -1.087 1.00 0.00 Si +HETATM 7 C06 UNK 1 -4.022 -0.973 0.533 1.00 0.00 C +HETATM 8 C07 UNK 1 -3.984 0.545 -2.105 1.00 0.00 C +HETATM 9 C08 UNK 1 -3.232 -2.396 -2.029 1.00 0.00 C +HETATM 10 H09 UNK 1 1.378 1.873 0.540 1.00 0.00 H +HETATM 11 H0A UNK 1 1.385 1.036 -1.023 1.00 0.00 H +HETATM 12 H0B UNK 1 1.384 0.100 0.489 1.00 0.00 H +HETATM 13 H0C UNK 1 -0.895 1.755 2.357 1.00 0.00 H +HETATM 14 H0D UNK 1 -1.268 0.027 2.258 1.00 0.00 H +HETATM 15 H0E UNK 1 -2.511 1.240 1.879 1.00 0.00 H +HETATM 16 H0F UNK 1 -0.904 3.447 -0.371 1.00 0.00 H +HETATM 17 H0G UNK 1 -2.516 2.781 -0.629 1.00 0.00 H +HETATM 18 H0H UNK 1 -1.263 2.588 -1.876 1.00 0.00 H +HETATM 19 H0I UNK 1 -4.199 -0.011 1.021 1.00 0.00 H +HETATM 20 H0J UNK 1 -3.464 -1.617 1.220 1.00 0.00 H +HETATM 21 H0K UNK 1 -4.999 -1.434 0.356 1.00 0.00 H +HETATM 22 H0M UNK 1 -4.147 1.460 -1.530 1.00 0.00 H +HETATM 23 H0N UNK 1 -4.965 0.178 -2.422 1.00 0.00 H +HETATM 24 H0O UNK 1 -3.410 0.794 -3.002 1.00 0.00 H +HETATM 25 H0P UNK 1 -2.757 -3.204 -1.465 1.00 0.00 H +HETATM 26 H0Q UNK 1 -2.743 -2.317 -3.005 1.00 0.00 H +HETATM 27 H0R UNK 1 -4.282 -2.658 -2.188 1.00 0.00 H +TER 28 UNK 1 +CONECT 1 2 10 11 12 +CONECT 2 1 3 4 5 +CONECT 3 2 13 14 15 +CONECT 4 2 16 17 18 +CONECT 5 2 6 +CONECT 6 5 7 8 9 +CONECT 7 6 19 20 21 +CONECT 8 6 22 23 24 +CONECT 9 6 25 26 27 +CONECT 10 1 +CONECT 11 1 +CONECT 12 1 +CONECT 13 3 +CONECT 14 3 +CONECT 15 3 +CONECT 16 4 +CONECT 17 4 +CONECT 18 4 +CONECT 19 7 +CONECT 20 7 +CONECT 21 7 +CONECT 22 8 +CONECT 23 8 +CONECT 24 8 +CONECT 25 9 +CONECT 26 9 +CONECT 27 9 +END diff --git a/electrolytes/ff/C6H2O4-2.lt b/electrolytes/ff/C6H2O4-2.lt new file mode 100644 index 0000000..c5ff8b8 --- /dev/null +++ b/electrolytes/ff/C6H2O4-2.lt @@ -0,0 +1,186 @@ +C6H2O4-2 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_40de2 @atom:type1_c_unk_40de2 0.076 3.5500000 + pair_coeff @atom:type2_c_unk_40de2 @atom:type2_c_unk_40de2 0.070 3.5500000 + pair_coeff @atom:type3_c_unk_40de2 @atom:type3_c_unk_40de2 0.070 3.5500000 + pair_coeff @atom:type4_o_unk_40de2 @atom:type4_o_unk_40de2 0.210 2.9600000 + pair_coeff @atom:type5_c_unk_40de2 @atom:type5_c_unk_40de2 0.076 3.5500000 + pair_coeff @atom:type6_c_unk_40de2 @atom:type6_c_unk_40de2 0.070 3.5500000 + pair_coeff @atom:type7_c_unk_40de2 @atom:type7_c_unk_40de2 0.070 3.5500000 + pair_coeff @atom:type8_o_unk_40de2 @atom:type8_o_unk_40de2 0.210 2.9600000 + pair_coeff @atom:type9_o_unk_40de2 @atom:type9_o_unk_40de2 0.210 2.9600000 + pair_coeff @atom:type10_o_unk_40de2 @atom:type10_o_unk_40de2 0.210 2.9600000 + pair_coeff @atom:type11_h_unk_40de2 @atom:type11_h_unk_40de2 0.030 2.4200000 + pair_coeff @atom:type12_h_unk_40de2 @atom:type12_h_unk_40de2 0.030 2.4200000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_40de2 410.0000 1.4440 + bond_coeff @bond:type2_unk_40de2 350.0000 1.5100 + bond_coeff @bond:type3_unk_40de2 570.0000 1.2290 + bond_coeff @bond:type4_unk_40de2 410.0000 1.4440 + bond_coeff @bond:type5_unk_40de2 410.0000 1.4440 + bond_coeff @bond:type6_unk_40de2 410.0000 1.4440 + bond_coeff @bond:type7_unk_40de2 570.0000 1.2290 + bond_coeff @bond:type8_unk_40de2 570.0000 1.2290 + bond_coeff @bond:type9_unk_40de2 570.0000 1.2290 + bond_coeff @bond:type10_unk_40de2 367.0000 1.0800 + bond_coeff @bond:type11_unk_40de2 367.0000 1.0800 + bond_coeff @bond:type12_unk_40de2 350.0000 1.5100 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_40de2 69.900 118.180 + angle_coeff @angle:type2_unk_40de2 80.000 121.400 + angle_coeff @angle:type3_unk_40de2 69.900 118.180 + angle_coeff @angle:type4_unk_40de2 60.430 118.760 + angle_coeff @angle:type5_unk_40de2 60.430 118.760 + angle_coeff @angle:type6_unk_40de2 80.000 125.300 + angle_coeff @angle:type7_unk_40de2 80.000 125.300 + angle_coeff @angle:type8_unk_40de2 80.000 125.300 + angle_coeff @angle:type9_unk_40de2 35.000 120.000 + angle_coeff @angle:type10_unk_40de2 35.000 120.000 + angle_coeff @angle:type11_unk_40de2 35.000 120.000 + angle_coeff @angle:type12_unk_40de2 80.000 121.400 + angle_coeff @angle:type13_unk_40de2 69.900 118.180 + angle_coeff @angle:type14_unk_40de2 35.000 120.000 + angle_coeff @angle:type15_unk_40de2 80.000 125.300 + angle_coeff @angle:type16_unk_40de2 80.000 121.400 + angle_coeff @angle:type17_unk_40de2 69.900 118.180 + angle_coeff @angle:type18_unk_40de2 80.000 121.400 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_40de2 opls 0.000 0.500 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_40de2 opls 2.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_40de2 opls 2.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_40de2 opls 1.600 3.200 0.000 0.000 + dihedral_coeff @dihedral:type5_unk_40de2 opls 2.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_40de2 opls 0.700 -1.500 0.000 0.000 + dihedral_coeff @dihedral:type7_unk_40de2 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type8_unk_40de2 opls 0.700 -1.500 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_40de2 opls 2.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type10_unk_40de2 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type11_unk_40de2 opls 2.500 6.000 0.000 0.000 + dihedral_coeff @dihedral:type12_unk_40de2 opls 0.000 0.500 0.000 0.000 + dihedral_coeff @dihedral:type13_unk_40de2 opls 2.500 6.000 0.000 0.000 + dihedral_coeff @dihedral:type14_unk_40de2 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type15_unk_40de2 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type16_unk_40de2 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type17_unk_40de2 opls 2.500 6.000 0.000 0.000 + dihedral_coeff @dihedral:type18_unk_40de2 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type19_unk_40de2 opls 0.000 0.500 0.000 0.000 + dihedral_coeff @dihedral:type20_unk_40de2 opls 0.000 0.500 0.000 0.000 + dihedral_coeff @dihedral:type21_unk_40de2 opls 2.500 6.000 0.000 0.000 + dihedral_coeff @dihedral:type22_unk_40de2 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type23_unk_40de2 opls 1.600 3.200 0.000 0.000 + dihedral_coeff @dihedral:type24_unk_40de2 opls 0.000 0.000 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_40de2 10.500 -1 2 + improper_coeff @improper:type2_unk_40de2 10.500 -1 2 + improper_coeff @improper:type3_unk_40de2 10.500 -1 2 + improper_coeff @improper:type4_unk_40de2 10.500 -1 2 + improper_coeff @improper:type5_unk_40de2 2.500 -1 2 + improper_coeff @improper:type6_unk_40de2 2.500 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_40de2 12.011 + @atom:type2_c_unk_40de2 12.011 + @atom:type3_c_unk_40de2 12.011 + @atom:type4_o_unk_40de2 15.999 + @atom:type5_c_unk_40de2 12.011 + @atom:type6_c_unk_40de2 12.011 + @atom:type7_c_unk_40de2 12.011 + @atom:type8_o_unk_40de2 15.999 + @atom:type9_o_unk_40de2 15.999 + @atom:type10_o_unk_40de2 15.999 + @atom:type11_h_unk_40de2 1.008 + @atom:type12_h_unk_40de2 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_40de2 -0.56390000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_40de2 0.28790000 -0.345 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_40de2 0.30430000 -0.948 1.00000 1.40273 + $atom:id4 $mol:m1 @atom:type4_o_unk_40de2 -0.50880000 -2.155 0.88714 1.64086 + $atom:id5 $mol:m1 @atom:type5_c_unk_40de2 -0.56320000 -0.029 1.14663 2.56110 + $atom:id6 $mol:m1 @atom:type6_c_unk_40de2 0.28750000 1.316 1.15957 2.55519 + $atom:id7 $mol:m1 @atom:type7_c_unk_40de2 0.30580000 1.917 1.00000 1.16901 + $atom:id8 $mol:m1 @atom:type8_o_unk_40de2 -0.50870000 3.125 0.87060 0.94408 + $atom:id9 $mol:m1 @atom:type9_o_unk_40de2 -0.60070000 2.103 1.28445 3.54390 + $atom:id10 $mol:m1 @atom:type10_o_unk_40de2 -0.60020000 -1.130 0.99874 -0.99763 + $atom:id11 $mol:m1 @atom:type11_h_unk_40de2 0.08000000 1.521 0.99880 -0.95100 + $atom:id12 $mol:m1 @atom:type12_h_unk_40de2 0.08000000 -0.549 1.25199 3.50525 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_40de2 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_40de2 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_40de2 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_40de2 $atom:id5 $atom:id3 + $bond:id5 @bond:type5_unk_40de2 $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_40de2 $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_40de2 $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_40de2 $atom:id9 $atom:id6 + $bond:id9 @bond:type9_unk_40de2 $atom:id10 $atom:id2 + $bond:id10 @bond:type10_unk_40de2 $atom:id11 $atom:id1 + $bond:id11 @bond:type11_unk_40de2 $atom:id12 $atom:id5 + $bond:id12 @bond:type12_unk_40de2 $atom:id7 $atom:id6 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_40de2 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_40de2 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_40de2 $atom:id2 $atom:id3 $atom:id5 + $angle:id4 @angle:type4_unk_40de2 $atom:id3 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_40de2 $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_40de2 $atom:id1 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_40de2 $atom:id5 $atom:id6 $atom:id9 + $angle:id8 @angle:type8_unk_40de2 $atom:id1 $atom:id2 $atom:id10 + $angle:id9 @angle:type9_unk_40de2 $atom:id2 $atom:id1 $atom:id11 + $angle:id10 @angle:type10_unk_40de2 $atom:id3 $atom:id5 $atom:id12 + $angle:id11 @angle:type11_unk_40de2 $atom:id7 $atom:id1 $atom:id11 + $angle:id12 @angle:type12_unk_40de2 $atom:id6 $atom:id7 $atom:id8 + $angle:id13 @angle:type13_unk_40de2 $atom:id5 $atom:id6 $atom:id7 + $angle:id14 @angle:type14_unk_40de2 $atom:id6 $atom:id5 $atom:id12 + $angle:id15 @angle:type15_unk_40de2 $atom:id4 $atom:id3 $atom:id5 + $angle:id16 @angle:type16_unk_40de2 $atom:id7 $atom:id6 $atom:id9 + $angle:id17 @angle:type17_unk_40de2 $atom:id1 $atom:id7 $atom:id6 + $angle:id18 @angle:type18_unk_40de2 $atom:id3 $atom:id2 $atom:id10 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_40de2 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_40de2 $atom:id6 $atom:id5 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_40de2 $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_40de2 $atom:id9 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id5 @dihedral:type5_unk_40de2 $atom:id6 $atom:id7 $atom:id1 $atom:id2 + $dihedral:id6 @dihedral:type6_unk_40de2 $atom:id5 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id7 @dihedral:type7_unk_40de2 $atom:id11 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_40de2 $atom:id5 $atom:id6 $atom:id7 $atom:id1 + $dihedral:id9 @dihedral:type9_unk_40de2 $atom:id7 $atom:id6 $atom:id5 $atom:id3 + $dihedral:id10 @dihedral:type10_unk_40de2 $atom:id12 $atom:id5 $atom:id3 $atom:id2 + $dihedral:id11 @dihedral:type11_unk_40de2 $atom:id6 $atom:id5 $atom:id3 $atom:id4 + $dihedral:id12 @dihedral:type12_unk_40de2 $atom:id9 $atom:id6 $atom:id7 $atom:id1 + $dihedral:id13 @dihedral:type13_unk_40de2 $atom:id9 $atom:id6 $atom:id5 $atom:id3 + $dihedral:id14 @dihedral:type14_unk_40de2 $atom:id11 $atom:id1 $atom:id7 $atom:id6 + $dihedral:id15 @dihedral:type15_unk_40de2 $atom:id12 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id16 @dihedral:type16_unk_40de2 $atom:id12 $atom:id5 $atom:id6 $atom:id9 + $dihedral:id17 @dihedral:type17_unk_40de2 $atom:id10 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id18 @dihedral:type18_unk_40de2 $atom:id11 $atom:id1 $atom:id7 $atom:id8 + $dihedral:id19 @dihedral:type19_unk_40de2 $atom:id10 $atom:id2 $atom:id3 $atom:id5 + $dihedral:id20 @dihedral:type20_unk_40de2 $atom:id8 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id21 @dihedral:type21_unk_40de2 $atom:id8 $atom:id7 $atom:id1 $atom:id2 + $dihedral:id22 @dihedral:type22_unk_40de2 $atom:id12 $atom:id5 $atom:id3 $atom:id4 + $dihedral:id23 @dihedral:type23_unk_40de2 $atom:id10 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id24 @dihedral:type24_unk_40de2 $atom:id11 $atom:id1 $atom:id2 $atom:id10 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_40de2 $atom:id3 $atom:id2 $atom:id4 $atom:id5 + $improper:id2 @improper:type2_unk_40de2 $atom:id7 $atom:id1 $atom:id6 $atom:id8 + $improper:id3 @improper:type3_unk_40de2 $atom:id6 $atom:id9 $atom:id5 $atom:id7 + $improper:id4 @improper:type4_unk_40de2 $atom:id2 $atom:id1 $atom:id10 $atom:id3 + $improper:id5 @improper:type5_unk_40de2 $atom:id1 $atom:id2 $atom:id11 $atom:id7 + $improper:id6 @improper:type6_unk_40de2 $atom:id5 $atom:id3 $atom:id12 $atom:id6 + } +} # end of "C6H2O4-2 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C6H2O4-2.pdb b/electrolytes/ff/C6H2O4-2.pdb new file mode 100644 index 0000000..ae4e780 --- /dev/null +++ b/electrolytes/ff/C6H2O4-2.pdb @@ -0,0 +1,27 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.345 1.000 0.000 +ATOM 3 C02 UNK 1 -0.948 1.000 1.403 +ATOM 4 O03 UNK 1 -2.155 0.887 1.641 +ATOM 5 C04 UNK 1 -0.029 1.147 2.561 +ATOM 6 C05 UNK 1 1.316 1.160 2.555 +ATOM 7 C06 UNK 1 1.917 1.000 1.169 +ATOM 8 O07 UNK 1 3.125 0.871 0.944 +ATOM 9 O08 UNK 1 2.103 1.284 3.544 +ATOM 10 O09 UNK 1 -1.130 0.999 -0.998 +ATOM 11 H0A UNK 1 1.521 0.999 -0.951 +ATOM 12 H0B UNK 1 -0.549 1.252 3.505 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 3 5 +CONECT 5 6 +CONECT 1 7 +CONECT 7 8 +CONECT 6 9 +CONECT 2 10 +CONECT 1 11 +CONECT 5 12 +CONECT 6 7 +END \ No newline at end of file diff --git a/electrolytes/ff/C6H4O2.lt b/electrolytes/ff/C6H4O2.lt new file mode 100644 index 0000000..335a9a3 --- /dev/null +++ b/electrolytes/ff/C6H4O2.lt @@ -0,0 +1,186 @@ +C6H4O2 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_fa876 @atom:type1_c_unk_fa876 0.076 3.5500000 + pair_coeff @atom:type2_c_unk_fa876 @atom:type2_c_unk_fa876 0.076 3.5500000 + pair_coeff @atom:type3_c_unk_fa876 @atom:type3_c_unk_fa876 0.070 3.5500000 + pair_coeff @atom:type4_o_unk_fa876 @atom:type4_o_unk_fa876 0.210 2.9600000 + pair_coeff @atom:type5_c_unk_fa876 @atom:type5_c_unk_fa876 0.076 3.5500000 + pair_coeff @atom:type6_c_unk_fa876 @atom:type6_c_unk_fa876 0.076 3.5500000 + pair_coeff @atom:type7_c_unk_fa876 @atom:type7_c_unk_fa876 0.070 3.5500000 + pair_coeff @atom:type8_o_unk_fa876 @atom:type8_o_unk_fa876 0.210 2.9600000 + pair_coeff @atom:type9_h_unk_fa876 @atom:type9_h_unk_fa876 0.030 2.4200000 + pair_coeff @atom:type10_h_unk_fa876 @atom:type10_h_unk_fa876 0.030 2.4200000 + pair_coeff @atom:type11_h_unk_fa876 @atom:type11_h_unk_fa876 0.030 2.4200000 + pair_coeff @atom:type12_h_unk_fa876 @atom:type12_h_unk_fa876 0.030 2.4200000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_fa876 549.0000 1.3400 + bond_coeff @bond:type2_unk_fa876 410.0000 1.4440 + bond_coeff @bond:type3_unk_fa876 570.0000 1.2290 + bond_coeff @bond:type4_unk_fa876 385.0000 1.4600 + bond_coeff @bond:type5_unk_fa876 385.0000 1.4600 + bond_coeff @bond:type6_unk_fa876 385.0000 1.4600 + bond_coeff @bond:type7_unk_fa876 570.0000 1.2290 + bond_coeff @bond:type8_unk_fa876 374.4600 1.1200 + bond_coeff @bond:type9_unk_fa876 367.0000 1.0800 + bond_coeff @bond:type10_unk_fa876 374.4600 1.1200 + bond_coeff @bond:type11_unk_fa876 374.4600 1.1200 + bond_coeff @bond:type12_unk_fa876 385.0000 1.4600 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_fa876 85.000 120.700 + angle_coeff @angle:type2_unk_fa876 80.000 125.300 + angle_coeff @angle:type3_unk_fa876 69.900 118.180 + angle_coeff @angle:type4_unk_fa876 70.000 118.700 + angle_coeff @angle:type5_unk_fa876 70.000 118.700 + angle_coeff @angle:type6_unk_fa876 80.000 124.000 + angle_coeff @angle:type7_unk_fa876 45.740 115.690 + angle_coeff @angle:type8_unk_fa876 60.430 118.760 + angle_coeff @angle:type9_unk_fa876 45.740 115.690 + angle_coeff @angle:type10_unk_fa876 45.740 115.690 + angle_coeff @angle:type11_unk_fa876 80.000 124.000 + angle_coeff @angle:type12_unk_fa876 70.000 118.700 + angle_coeff @angle:type13_unk_fa876 45.740 115.690 + angle_coeff @angle:type14_unk_fa876 80.000 124.000 + angle_coeff @angle:type15_unk_fa876 45.740 115.690 + angle_coeff @angle:type16_unk_fa876 45.740 115.690 + angle_coeff @angle:type17_unk_fa876 69.900 118.180 + angle_coeff @angle:type18_unk_fa876 35.000 120.000 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_fa876 opls 2.500 6.000 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_fa876 opls 0.800 -3.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_fa876 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_fa876 opls 0.800 -3.000 0.000 0.000 + dihedral_coeff @dihedral:type5_unk_fa876 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_fa876 opls 0.346 0.405 -0.904 0.000 + dihedral_coeff @dihedral:type7_unk_fa876 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type8_unk_fa876 opls 0.800 -3.000 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_fa876 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type10_unk_fa876 opls 2.500 6.000 0.000 0.000 + dihedral_coeff @dihedral:type11_unk_fa876 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type12_unk_fa876 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type13_unk_fa876 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type14_unk_fa876 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type15_unk_fa876 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type16_unk_fa876 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type17_unk_fa876 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type18_unk_fa876 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type19_unk_fa876 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type20_unk_fa876 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type21_unk_fa876 opls 2.500 6.000 0.000 0.000 + dihedral_coeff @dihedral:type22_unk_fa876 opls 2.500 6.000 0.000 0.000 + dihedral_coeff @dihedral:type23_unk_fa876 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type24_unk_fa876 opls 0.000 0.000 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_fa876 10.500 -1 2 + improper_coeff @improper:type2_unk_fa876 10.500 -1 2 + improper_coeff @improper:type3_unk_fa876 2.500 -1 2 + improper_coeff @improper:type4_unk_fa876 2.500 -1 2 + improper_coeff @improper:type5_unk_fa876 2.500 -1 2 + improper_coeff @improper:type6_unk_fa876 2.500 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_fa876 12.011 + @atom:type2_c_unk_fa876 12.011 + @atom:type3_c_unk_fa876 12.011 + @atom:type4_o_unk_fa876 15.999 + @atom:type5_c_unk_fa876 12.011 + @atom:type6_c_unk_fa876 12.011 + @atom:type7_c_unk_fa876 12.011 + @atom:type8_o_unk_fa876 15.999 + @atom:type9_h_unk_fa876 1.008 + @atom:type10_h_unk_fa876 1.008 + @atom:type11_h_unk_fa876 1.008 + @atom:type12_h_unk_fa876 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_fa876 -0.18510000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_fa876 -0.18600000 -0.337 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_fa876 0.35880000 -1.102 1.00000 1.26250 + $atom:id4 $mol:m1 @atom:type4_o_unk_fa876 -0.35060000 -2.325 0.99868 1.26394 + $atom:id5 $mol:m1 @atom:type5_c_unk_fa876 -0.18350000 -0.331 1.00332 2.52218 + $atom:id6 $mol:m1 @atom:type6_c_unk_fa876 -0.18650000 1.005 1.00620 2.51844 + $atom:id7 $mol:m1 @atom:type7_c_unk_fa876 0.35900000 1.765 1.00000 1.26216 + $atom:id8 $mol:m1 @atom:type8_o_unk_fa876 -0.35160000 2.988 0.99634 1.26359 + $atom:id9 $mol:m1 @atom:type9_h_unk_fa876 0.18140000 1.577 0.99884 -0.91719 + $atom:id10 $mol:m1 @atom:type10_h_unk_fa876 0.18140000 -0.913 0.99884 -0.91712 + $atom:id11 $mol:m1 @atom:type11_h_unk_fa876 0.18130000 -0.907 1.00205 3.43977 + $atom:id12 $mol:m1 @atom:type12_h_unk_fa876 0.18160000 1.585 1.01202 3.43311 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_fa876 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_fa876 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_fa876 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_fa876 $atom:id5 $atom:id3 + $bond:id5 @bond:type5_unk_fa876 $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_fa876 $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_fa876 $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_fa876 $atom:id9 $atom:id1 + $bond:id9 @bond:type9_unk_fa876 $atom:id10 $atom:id2 + $bond:id10 @bond:type10_unk_fa876 $atom:id11 $atom:id5 + $bond:id11 @bond:type11_unk_fa876 $atom:id12 $atom:id6 + $bond:id12 @bond:type12_unk_fa876 $atom:id7 $atom:id6 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_fa876 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_fa876 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_fa876 $atom:id2 $atom:id3 $atom:id5 + $angle:id4 @angle:type4_unk_fa876 $atom:id3 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_fa876 $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_fa876 $atom:id1 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_fa876 $atom:id2 $atom:id1 $atom:id9 + $angle:id8 @angle:type8_unk_fa876 $atom:id1 $atom:id2 $atom:id10 + $angle:id9 @angle:type9_unk_fa876 $atom:id3 $atom:id5 $atom:id11 + $angle:id10 @angle:type10_unk_fa876 $atom:id5 $atom:id6 $atom:id12 + $angle:id11 @angle:type11_unk_fa876 $atom:id6 $atom:id7 $atom:id8 + $angle:id12 @angle:type12_unk_fa876 $atom:id5 $atom:id6 $atom:id7 + $angle:id13 @angle:type13_unk_fa876 $atom:id6 $atom:id5 $atom:id11 + $angle:id14 @angle:type14_unk_fa876 $atom:id4 $atom:id3 $atom:id5 + $angle:id15 @angle:type15_unk_fa876 $atom:id7 $atom:id1 $atom:id9 + $angle:id16 @angle:type16_unk_fa876 $atom:id7 $atom:id6 $atom:id12 + $angle:id17 @angle:type17_unk_fa876 $atom:id1 $atom:id7 $atom:id6 + $angle:id18 @angle:type18_unk_fa876 $atom:id3 $atom:id2 $atom:id10 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_fa876 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_fa876 $atom:id6 $atom:id5 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_fa876 $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_fa876 $atom:id6 $atom:id7 $atom:id1 $atom:id2 + $dihedral:id5 @dihedral:type5_unk_fa876 $atom:id12 $atom:id6 $atom:id5 $atom:id3 + $dihedral:id6 @dihedral:type6_unk_fa876 $atom:id5 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id7 @dihedral:type7_unk_fa876 $atom:id9 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_fa876 $atom:id5 $atom:id6 $atom:id7 $atom:id1 + $dihedral:id9 @dihedral:type9_unk_fa876 $atom:id7 $atom:id6 $atom:id5 $atom:id3 + $dihedral:id10 @dihedral:type10_unk_fa876 $atom:id6 $atom:id5 $atom:id3 $atom:id4 + $dihedral:id11 @dihedral:type11_unk_fa876 $atom:id11 $atom:id5 $atom:id3 $atom:id4 + $dihedral:id12 @dihedral:type12_unk_fa876 $atom:id9 $atom:id1 $atom:id7 $atom:id8 + $dihedral:id13 @dihedral:type13_unk_fa876 $atom:id9 $atom:id1 $atom:id7 $atom:id6 + $dihedral:id14 @dihedral:type14_unk_fa876 $atom:id12 $atom:id6 $atom:id5 $atom:id11 + $dihedral:id15 @dihedral:type15_unk_fa876 $atom:id10 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id16 @dihedral:type16_unk_fa876 $atom:id11 $atom:id5 $atom:id3 $atom:id2 + $dihedral:id17 @dihedral:type17_unk_fa876 $atom:id11 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id18 @dihedral:type18_unk_fa876 $atom:id10 $atom:id2 $atom:id1 $atom:id9 + $dihedral:id19 @dihedral:type19_unk_fa876 $atom:id12 $atom:id6 $atom:id7 $atom:id1 + $dihedral:id20 @dihedral:type20_unk_fa876 $atom:id10 $atom:id2 $atom:id3 $atom:id5 + $dihedral:id21 @dihedral:type21_unk_fa876 $atom:id8 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id22 @dihedral:type22_unk_fa876 $atom:id8 $atom:id7 $atom:id1 $atom:id2 + $dihedral:id23 @dihedral:type23_unk_fa876 $atom:id10 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id24 @dihedral:type24_unk_fa876 $atom:id12 $atom:id6 $atom:id7 $atom:id8 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_fa876 $atom:id3 $atom:id2 $atom:id4 $atom:id5 + $improper:id2 @improper:type2_unk_fa876 $atom:id7 $atom:id1 $atom:id6 $atom:id8 + $improper:id3 @improper:type3_unk_fa876 $atom:id1 $atom:id9 $atom:id7 $atom:id2 + $improper:id4 @improper:type4_unk_fa876 $atom:id2 $atom:id1 $atom:id10 $atom:id3 + $improper:id5 @improper:type5_unk_fa876 $atom:id5 $atom:id11 $atom:id3 $atom:id6 + $improper:id6 @improper:type6_unk_fa876 $atom:id6 $atom:id12 $atom:id5 $atom:id7 + } +} # end of "C6H4O2 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C6H4O2.pdb b/electrolytes/ff/C6H4O2.pdb new file mode 100644 index 0000000..b2b1347 --- /dev/null +++ b/electrolytes/ff/C6H4O2.pdb @@ -0,0 +1,27 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.337 1.000 0.000 +ATOM 3 C02 UNK 1 -1.102 1.000 1.263 +ATOM 4 O03 UNK 1 -2.325 0.999 1.264 +ATOM 5 C04 UNK 1 -0.331 1.003 2.522 +ATOM 6 C05 UNK 1 1.005 1.006 2.518 +ATOM 7 C06 UNK 1 1.765 1.000 1.262 +ATOM 8 O07 UNK 1 2.988 0.996 1.264 +ATOM 9 H08 UNK 1 1.577 0.999 -0.917 +ATOM 10 H09 UNK 1 -0.913 0.999 -0.917 +ATOM 11 H0A UNK 1 -0.907 1.002 3.440 +ATOM 12 H0B UNK 1 1.585 1.012 3.433 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 3 5 +CONECT 5 6 +CONECT 1 7 +CONECT 7 8 +CONECT 1 9 +CONECT 2 10 +CONECT 5 11 +CONECT 6 12 +CONECT 6 7 +END \ No newline at end of file diff --git a/electrolytes/ff/C6H4O4.lt b/electrolytes/ff/C6H4O4.lt new file mode 100644 index 0000000..5b34737 --- /dev/null +++ b/electrolytes/ff/C6H4O4.lt @@ -0,0 +1,208 @@ +C6H4O4 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_58c12 @atom:type1_c_unk_58c12 0.076 3.5500000 + pair_coeff @atom:type2_c_unk_58c12 @atom:type2_c_unk_58c12 0.076 3.5500000 + pair_coeff @atom:type3_c_unk_58c12 @atom:type3_c_unk_58c12 0.070 3.5500000 + pair_coeff @atom:type4_o_unk_58c12 @atom:type4_o_unk_58c12 0.210 2.9600000 + pair_coeff @atom:type5_c_unk_58c12 @atom:type5_c_unk_58c12 0.076 3.5500000 + pair_coeff @atom:type6_c_unk_58c12 @atom:type6_c_unk_58c12 0.076 3.5500000 + pair_coeff @atom:type7_c_unk_58c12 @atom:type7_c_unk_58c12 0.070 3.5500000 + pair_coeff @atom:type8_o_unk_58c12 @atom:type8_o_unk_58c12 0.210 2.9600000 + pair_coeff @atom:type9_o_unk_58c12 @atom:type9_o_unk_58c12 0.170 3.1200000 + pair_coeff @atom:type10_o_unk_58c12 @atom:type10_o_unk_58c12 0.170 3.1200000 + pair_coeff @atom:type11_h_unk_58c12 @atom:type11_h_unk_58c12 0.030 2.4200000 + pair_coeff @atom:type12_h_unk_58c12 @atom:type12_h_unk_58c12 0.030 2.4200000 + pair_coeff @atom:type13_h_unk_58c12 @atom:type13_h_unk_58c12 0.030 2.4200000 + pair_coeff @atom:type14_h_unk_58c12 @atom:type14_h_unk_58c12 0.030 2.4200000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_58c12 549.0000 1.3400 + bond_coeff @bond:type2_unk_58c12 410.0000 1.4440 + bond_coeff @bond:type3_unk_58c12 570.0000 1.2290 + bond_coeff @bond:type4_unk_58c12 410.0000 1.4440 + bond_coeff @bond:type5_unk_58c12 549.0000 1.3400 + bond_coeff @bond:type6_unk_58c12 410.0000 1.4440 + bond_coeff @bond:type7_unk_58c12 570.0000 1.2290 + bond_coeff @bond:type8_unk_58c12 450.0000 1.3700 + bond_coeff @bond:type9_unk_58c12 450.0000 1.3700 + bond_coeff @bond:type10_unk_58c12 367.0000 1.0800 + bond_coeff @bond:type11_unk_58c12 367.0000 1.0800 + bond_coeff @bond:type12_unk_58c12 553.0000 0.9450 + bond_coeff @bond:type13_unk_58c12 553.0000 0.9450 + bond_coeff @bond:type14_unk_58c12 385.0000 1.4600 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_58c12 85.000 120.700 + angle_coeff @angle:type2_unk_58c12 80.000 125.300 + angle_coeff @angle:type3_unk_58c12 85.000 120.000 + angle_coeff @angle:type4_unk_58c12 85.000 120.700 + angle_coeff @angle:type5_unk_58c12 85.000 120.700 + angle_coeff @angle:type6_unk_58c12 80.000 125.300 + angle_coeff @angle:type7_unk_58c12 70.000 123.000 + angle_coeff @angle:type8_unk_58c12 70.000 123.000 + angle_coeff @angle:type9_unk_58c12 35.000 120.000 + angle_coeff @angle:type10_unk_58c12 35.000 120.000 + angle_coeff @angle:type11_unk_58c12 35.000 109.000 + angle_coeff @angle:type12_unk_58c12 35.000 109.000 + angle_coeff @angle:type13_unk_58c12 80.000 124.000 + angle_coeff @angle:type14_unk_58c12 35.000 120.000 + angle_coeff @angle:type15_unk_58c12 70.000 118.700 + angle_coeff @angle:type16_unk_58c12 60.430 118.760 + angle_coeff @angle:type17_unk_58c12 80.000 125.300 + angle_coeff @angle:type18_unk_58c12 45.740 115.690 + angle_coeff @angle:type19_unk_58c12 69.900 118.180 + angle_coeff @angle:type20_unk_58c12 60.430 118.760 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_58c12 opls 2.500 6.000 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_58c12 opls 2.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_58c12 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_58c12 opls 0.000 1.682 0.000 0.000 + dihedral_coeff @dihedral:type5_unk_58c12 opls 0.000 1.682 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_58c12 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type7_unk_58c12 opls 2.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type8_unk_58c12 opls 2.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_58c12 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type10_unk_58c12 opls 0.800 -3.000 0.000 0.000 + dihedral_coeff @dihedral:type11_unk_58c12 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type12_unk_58c12 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type13_unk_58c12 opls 2.500 6.000 0.000 0.000 + dihedral_coeff @dihedral:type14_unk_58c12 opls 0.800 -3.000 0.000 0.000 + dihedral_coeff @dihedral:type15_unk_58c12 opls 3.200 -3.000 0.000 0.000 + dihedral_coeff @dihedral:type16_unk_58c12 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type17_unk_58c12 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type18_unk_58c12 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type19_unk_58c12 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type20_unk_58c12 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type21_unk_58c12 opls 3.000 5.500 0.000 0.000 + dihedral_coeff @dihedral:type22_unk_58c12 opls 0.000 14.000 0.000 0.000 + dihedral_coeff @dihedral:type23_unk_58c12 opls 2.500 6.000 0.000 0.000 + dihedral_coeff @dihedral:type24_unk_58c12 opls 2.500 6.000 0.000 0.000 + dihedral_coeff @dihedral:type25_unk_58c12 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type26_unk_58c12 opls 0.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type27_unk_58c12 opls 0.000 1.682 0.000 0.000 + dihedral_coeff @dihedral:type28_unk_58c12 opls 0.000 14.000 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_58c12 10.500 -1 2 + improper_coeff @improper:type2_unk_58c12 10.500 -1 2 + improper_coeff @improper:type3_unk_58c12 2.500 -1 2 + improper_coeff @improper:type4_unk_58c12 2.500 -1 2 + improper_coeff @improper:type5_unk_58c12 2.500 -1 2 + improper_coeff @improper:type6_unk_58c12 2.500 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_58c12 12.011 + @atom:type2_c_unk_58c12 12.011 + @atom:type3_c_unk_58c12 12.011 + @atom:type4_o_unk_58c12 15.999 + @atom:type5_c_unk_58c12 12.011 + @atom:type6_c_unk_58c12 12.011 + @atom:type7_c_unk_58c12 12.011 + @atom:type8_o_unk_58c12 15.999 + @atom:type9_o_unk_58c12 15.999 + @atom:type10_o_unk_58c12 15.999 + @atom:type11_h_unk_58c12 1.008 + @atom:type12_h_unk_58c12 1.008 + @atom:type13_h_unk_58c12 1.008 + @atom:type14_h_unk_58c12 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_58c12 -0.35180000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_58c12 0.11670000 -0.337 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_58c12 0.40360000 -1.086 1.00000 1.29288 + $atom:id4 $mol:m1 @atom:type4_o_unk_58c12 -0.33100000 -2.307 0.91906 1.35336 + $atom:id5 $mol:m1 @atom:type5_c_unk_58c12 -0.35070000 -0.297 1.10471 2.53740 + $atom:id6 $mol:m1 @atom:type6_c_unk_58c12 0.11770000 1.040 1.10932 2.53259 + $atom:id7 $mol:m1 @atom:type7_c_unk_58c12 0.40290000 1.785 1.00000 1.25121 + $atom:id8 $mol:m1 @atom:type8_o_unk_58c12 -0.33110000 3.005 0.91280 1.19751 + $atom:id9 $mol:m1 @atom:type9_o_unk_58c12 -0.46390000 1.777 1.21259 3.69816 + $atom:id10 $mol:m1 @atom:type10_o_unk_58c12 -0.46430000 -1.070 0.99852 -1.17319 + $atom:id11 $mol:m1 @atom:type11_h_unk_58c12 0.18790000 1.586 0.99885 -0.90956 + $atom:id12 $mol:m1 @atom:type12_h_unk_58c12 0.18830000 -0.882 1.17549 3.44503 + $atom:id13 $mol:m1 @atom:type13_h_unk_58c12 0.43790000 1.179 1.31682 4.45723 + $atom:id14 $mol:m1 @atom:type14_h_unk_58c12 0.43780000 -0.470 1.03842 -1.93624 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_58c12 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_58c12 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_58c12 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_58c12 $atom:id5 $atom:id3 + $bond:id5 @bond:type5_unk_58c12 $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_58c12 $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_58c12 $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_58c12 $atom:id9 $atom:id6 + $bond:id9 @bond:type9_unk_58c12 $atom:id10 $atom:id2 + $bond:id10 @bond:type10_unk_58c12 $atom:id11 $atom:id1 + $bond:id11 @bond:type11_unk_58c12 $atom:id12 $atom:id5 + $bond:id12 @bond:type12_unk_58c12 $atom:id13 $atom:id9 + $bond:id13 @bond:type13_unk_58c12 $atom:id14 $atom:id10 + $bond:id14 @bond:type14_unk_58c12 $atom:id7 $atom:id6 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_58c12 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_58c12 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_58c12 $atom:id2 $atom:id3 $atom:id5 + $angle:id4 @angle:type4_unk_58c12 $atom:id3 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_58c12 $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_58c12 $atom:id1 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_58c12 $atom:id5 $atom:id6 $atom:id9 + $angle:id8 @angle:type8_unk_58c12 $atom:id1 $atom:id2 $atom:id10 + $angle:id9 @angle:type9_unk_58c12 $atom:id2 $atom:id1 $atom:id11 + $angle:id10 @angle:type10_unk_58c12 $atom:id3 $atom:id5 $atom:id12 + $angle:id11 @angle:type11_unk_58c12 $atom:id6 $atom:id9 $atom:id13 + $angle:id12 @angle:type12_unk_58c12 $atom:id2 $atom:id10 $atom:id14 + $angle:id13 @angle:type13_unk_58c12 $atom:id6 $atom:id7 $atom:id8 + $angle:id14 @angle:type14_unk_58c12 $atom:id7 $atom:id1 $atom:id11 + $angle:id15 @angle:type15_unk_58c12 $atom:id5 $atom:id6 $atom:id7 + $angle:id16 @angle:type16_unk_58c12 $atom:id6 $atom:id5 $atom:id12 + $angle:id17 @angle:type17_unk_58c12 $atom:id4 $atom:id3 $atom:id5 + $angle:id18 @angle:type18_unk_58c12 $atom:id7 $atom:id6 $atom:id9 + $angle:id19 @angle:type19_unk_58c12 $atom:id1 $atom:id7 $atom:id6 + $angle:id20 @angle:type20_unk_58c12 $atom:id3 $atom:id2 $atom:id10 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_58c12 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_58c12 $atom:id6 $atom:id5 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_58c12 $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_58c12 $atom:id13 $atom:id9 $atom:id6 $atom:id5 + $dihedral:id5 @dihedral:type5_unk_58c12 $atom:id14 $atom:id10 $atom:id2 $atom:id1 + $dihedral:id6 @dihedral:type6_unk_58c12 $atom:id9 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id7 @dihedral:type7_unk_58c12 $atom:id6 $atom:id7 $atom:id1 $atom:id2 + $dihedral:id8 @dihedral:type8_unk_58c12 $atom:id5 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id9 @dihedral:type9_unk_58c12 $atom:id11 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id10 @dihedral:type10_unk_58c12 $atom:id5 $atom:id6 $atom:id7 $atom:id1 + $dihedral:id11 @dihedral:type11_unk_58c12 $atom:id7 $atom:id6 $atom:id5 $atom:id3 + $dihedral:id12 @dihedral:type12_unk_58c12 $atom:id12 $atom:id5 $atom:id3 $atom:id2 + $dihedral:id13 @dihedral:type13_unk_58c12 $atom:id6 $atom:id5 $atom:id3 $atom:id4 + $dihedral:id14 @dihedral:type14_unk_58c12 $atom:id9 $atom:id6 $atom:id7 $atom:id1 + $dihedral:id15 @dihedral:type15_unk_58c12 $atom:id9 $atom:id6 $atom:id5 $atom:id3 + $dihedral:id16 @dihedral:type16_unk_58c12 $atom:id11 $atom:id1 $atom:id7 $atom:id6 + $dihedral:id17 @dihedral:type17_unk_58c12 $atom:id12 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id18 @dihedral:type18_unk_58c12 $atom:id12 $atom:id5 $atom:id6 $atom:id9 + $dihedral:id19 @dihedral:type19_unk_58c12 $atom:id10 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id20 @dihedral:type20_unk_58c12 $atom:id11 $atom:id1 $atom:id7 $atom:id8 + $dihedral:id21 @dihedral:type21_unk_58c12 $atom:id13 $atom:id9 $atom:id6 $atom:id7 + $dihedral:id22 @dihedral:type22_unk_58c12 $atom:id10 $atom:id2 $atom:id3 $atom:id5 + $dihedral:id23 @dihedral:type23_unk_58c12 $atom:id8 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id24 @dihedral:type24_unk_58c12 $atom:id8 $atom:id7 $atom:id1 $atom:id2 + $dihedral:id25 @dihedral:type25_unk_58c12 $atom:id12 $atom:id5 $atom:id3 $atom:id4 + $dihedral:id26 @dihedral:type26_unk_58c12 $atom:id10 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id27 @dihedral:type27_unk_58c12 $atom:id14 $atom:id10 $atom:id2 $atom:id3 + $dihedral:id28 @dihedral:type28_unk_58c12 $atom:id11 $atom:id1 $atom:id2 $atom:id10 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_58c12 $atom:id3 $atom:id2 $atom:id4 $atom:id5 + $improper:id2 @improper:type2_unk_58c12 $atom:id7 $atom:id1 $atom:id6 $atom:id8 + $improper:id3 @improper:type3_unk_58c12 $atom:id6 $atom:id9 $atom:id5 $atom:id7 + $improper:id4 @improper:type4_unk_58c12 $atom:id2 $atom:id1 $atom:id10 $atom:id3 + $improper:id5 @improper:type5_unk_58c12 $atom:id1 $atom:id2 $atom:id11 $atom:id7 + $improper:id6 @improper:type6_unk_58c12 $atom:id5 $atom:id3 $atom:id12 $atom:id6 + } +} # end of "C6H4O4 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C6H4O4.pdb b/electrolytes/ff/C6H4O4.pdb new file mode 100644 index 0000000..91fa4ad --- /dev/null +++ b/electrolytes/ff/C6H4O4.pdb @@ -0,0 +1,31 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.337 1.000 0.000 +ATOM 3 C02 UNK 1 -1.086 1.000 1.293 +ATOM 4 O03 UNK 1 -2.307 0.919 1.353 +ATOM 5 C04 UNK 1 -0.297 1.105 2.537 +ATOM 6 C05 UNK 1 1.040 1.109 2.533 +ATOM 7 C06 UNK 1 1.785 1.000 1.251 +ATOM 8 O07 UNK 1 3.005 0.913 1.198 +ATOM 9 O08 UNK 1 1.777 1.213 3.698 +ATOM 10 O09 UNK 1 -1.070 0.999 -1.173 +ATOM 11 H0A UNK 1 1.586 0.999 -0.910 +ATOM 12 H0B UNK 1 -0.882 1.175 3.445 +ATOM 13 H0C UNK 1 1.179 1.317 4.457 +ATOM 14 H0D UNK 1 -0.470 1.038 -1.936 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 3 5 +CONECT 5 6 +CONECT 1 7 +CONECT 7 8 +CONECT 6 9 +CONECT 2 10 +CONECT 1 11 +CONECT 5 12 +CONECT 9 13 +CONECT 10 14 +CONECT 6 7 +END \ No newline at end of file diff --git a/electrolytes/ff/C6H5F.pdb b/electrolytes/ff/C6H5F.pdb new file mode 100644 index 0000000..dc6b96a --- /dev/null +++ b/electrolytes/ff/C6H5F.pdb @@ -0,0 +1,27 @@ +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-09-20 +HETATM 1 F1 UNL 1 -1.573 -2.233 0.090 1.00 0.00 F +HETATM 2 C1 UNL 1 -0.793 -1.125 0.045 1.00 0.00 C +HETATM 3 C2 UNL 1 0.601 -1.250 0.056 1.00 0.00 C +HETATM 4 C3 UNL 1 1.406 -0.107 0.009 1.00 0.00 C +HETATM 5 C4 UNL 1 0.818 1.162 -0.047 1.00 0.00 C +HETATM 6 C5 UNL 1 -0.575 1.287 -0.057 1.00 0.00 C +HETATM 7 C6 UNL 1 -1.380 0.144 -0.011 1.00 0.00 C +HETATM 8 H1 UNL 1 1.058 -2.230 0.099 1.00 0.00 H +HETATM 9 H2 UNL 1 2.484 -0.203 0.017 1.00 0.00 H +HETATM 10 H3 UNL 1 1.441 2.046 -0.083 1.00 0.00 H +HETATM 11 H4 UNL 1 -1.030 2.268 -0.101 1.00 0.00 H +HETATM 12 H5 UNL 1 -2.458 0.242 -0.019 1.00 0.00 H +TER 13 UNL 1 +CONECT 1 2 +CONECT 2 1 3 7 +CONECT 3 2 4 8 +CONECT 4 3 5 9 +CONECT 5 4 6 10 +CONECT 6 5 7 11 +CONECT 7 2 6 12 +CONECT 8 3 +CONECT 9 4 +CONECT 10 5 +CONECT 11 6 +CONECT 12 7 +END diff --git a/electrolytes/ff/C6H5NO2.lt b/electrolytes/ff/C6H5NO2.lt new file mode 100644 index 0000000..255b03f --- /dev/null +++ b/electrolytes/ff/C6H5NO2.lt @@ -0,0 +1,212 @@ +C6H5NO2 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_eb3ed @atom:type1_c_unk_eb3ed 0.070 3.5500000 + pair_coeff @atom:type2_c_unk_eb3ed @atom:type2_c_unk_eb3ed 0.070 3.5500000 + pair_coeff @atom:type3_c_unk_eb3ed @atom:type3_c_unk_eb3ed 0.070 3.5500000 + pair_coeff @atom:type4_c_unk_eb3ed @atom:type4_c_unk_eb3ed 0.070 3.5500000 + pair_coeff @atom:type5_c_unk_eb3ed @atom:type5_c_unk_eb3ed 0.070 3.5500000 + pair_coeff @atom:type6_c_unk_eb3ed @atom:type6_c_unk_eb3ed 0.070 3.5500000 + pair_coeff @atom:type7_n_unk_eb3ed @atom:type7_n_unk_eb3ed 0.120 3.2500000 + pair_coeff @atom:type8_o_unk_eb3ed @atom:type8_o_unk_eb3ed 0.170 2.9600000 + pair_coeff @atom:type9_o_unk_eb3ed @atom:type9_o_unk_eb3ed 0.170 2.9600000 + pair_coeff @atom:type10_h_unk_eb3ed @atom:type10_h_unk_eb3ed 0.030 2.4200000 + pair_coeff @atom:type11_h_unk_eb3ed @atom:type11_h_unk_eb3ed 0.030 2.4200000 + pair_coeff @atom:type12_h_unk_eb3ed @atom:type12_h_unk_eb3ed 0.030 2.4200000 + pair_coeff @atom:type13_h_unk_eb3ed @atom:type13_h_unk_eb3ed 0.030 2.4200000 + pair_coeff @atom:type14_h_unk_eb3ed @atom:type14_h_unk_eb3ed 0.030 2.4200000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_eb3ed 469.0000 1.4000 + bond_coeff @bond:type2_unk_eb3ed 469.0000 1.4000 + bond_coeff @bond:type3_unk_eb3ed 469.0000 1.4000 + bond_coeff @bond:type4_unk_eb3ed 469.0000 1.4000 + bond_coeff @bond:type5_unk_eb3ed 469.0000 1.4000 + bond_coeff @bond:type6_unk_eb3ed 400.0000 1.4600 + bond_coeff @bond:type7_unk_eb3ed 550.0000 1.2250 + bond_coeff @bond:type8_unk_eb3ed 550.0000 1.2250 + bond_coeff @bond:type9_unk_eb3ed 367.0000 1.0800 + bond_coeff @bond:type10_unk_eb3ed 367.0000 1.0800 + bond_coeff @bond:type11_unk_eb3ed 367.0000 1.0800 + bond_coeff @bond:type12_unk_eb3ed 367.0000 1.0800 + bond_coeff @bond:type13_unk_eb3ed 367.0000 1.0800 + bond_coeff @bond:type14_unk_eb3ed 469.0000 1.4000 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_eb3ed 63.000 120.000 + angle_coeff @angle:type2_unk_eb3ed 63.000 120.000 + angle_coeff @angle:type3_unk_eb3ed 63.000 120.000 + angle_coeff @angle:type4_unk_eb3ed 63.000 120.000 + angle_coeff @angle:type5_unk_eb3ed 85.000 120.000 + angle_coeff @angle:type6_unk_eb3ed 80.000 117.500 + angle_coeff @angle:type7_unk_eb3ed 80.000 117.500 + angle_coeff @angle:type8_unk_eb3ed 35.000 120.000 + angle_coeff @angle:type9_unk_eb3ed 35.000 120.000 + angle_coeff @angle:type10_unk_eb3ed 35.000 120.000 + angle_coeff @angle:type11_unk_eb3ed 35.000 120.000 + angle_coeff @angle:type12_unk_eb3ed 35.000 120.000 + angle_coeff @angle:type13_unk_eb3ed 35.000 120.000 + angle_coeff @angle:type14_unk_eb3ed 35.000 120.000 + angle_coeff @angle:type15_unk_eb3ed 80.000 125.000 + angle_coeff @angle:type16_unk_eb3ed 63.000 120.000 + angle_coeff @angle:type17_unk_eb3ed 85.000 120.000 + angle_coeff @angle:type18_unk_eb3ed 35.000 120.000 + angle_coeff @angle:type19_unk_eb3ed 35.000 120.000 + angle_coeff @angle:type20_unk_eb3ed 63.000 120.000 + angle_coeff @angle:type21_unk_eb3ed 35.000 120.000 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_eb3ed opls 0.000 1.150 0.000 0.000 + dihedral_coeff @dihedral:type5_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type7_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type8_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type10_unk_eb3ed opls 0.000 1.150 0.000 0.000 + dihedral_coeff @dihedral:type11_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type12_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type13_unk_eb3ed opls 0.000 1.150 0.000 0.000 + dihedral_coeff @dihedral:type14_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type15_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type16_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type17_unk_eb3ed opls 0.000 1.150 0.000 0.000 + dihedral_coeff @dihedral:type18_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type19_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type20_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type21_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type22_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type23_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type24_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type25_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type26_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type27_unk_eb3ed opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type28_unk_eb3ed opls 0.000 7.250 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_eb3ed 2.500 -1 2 + improper_coeff @improper:type2_unk_eb3ed 2.500 -1 2 + improper_coeff @improper:type3_unk_eb3ed 2.500 -1 2 + improper_coeff @improper:type4_unk_eb3ed 2.500 -1 2 + improper_coeff @improper:type5_unk_eb3ed 2.500 -1 2 + improper_coeff @improper:type6_unk_eb3ed 2.500 -1 2 + improper_coeff @improper:type7_unk_eb3ed 2.500 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_eb3ed 12.011 + @atom:type2_c_unk_eb3ed 12.011 + @atom:type3_c_unk_eb3ed 12.011 + @atom:type4_c_unk_eb3ed 12.011 + @atom:type5_c_unk_eb3ed 12.011 + @atom:type6_c_unk_eb3ed 12.011 + @atom:type7_n_unk_eb3ed 14.007 + @atom:type8_o_unk_eb3ed 15.999 + @atom:type9_o_unk_eb3ed 15.999 + @atom:type10_h_unk_eb3ed 1.008 + @atom:type11_h_unk_eb3ed 1.008 + @atom:type12_h_unk_eb3ed 1.008 + @atom:type13_h_unk_eb3ed 1.008 + @atom:type14_h_unk_eb3ed 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_eb3ed -0.09670000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_eb3ed -0.16180000 -0.396 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_eb3ed -0.07030000 -1.095 1.00000 1.20874 + $atom:id4 $mol:m1 @atom:type4_c_unk_eb3ed -0.15770000 -0.381 1.00000 2.41480 + $atom:id5 $mol:m1 @atom:type5_c_unk_eb3ed -0.07160000 1.021 1.00000 2.41296 + $atom:id6 $mol:m1 @atom:type6_c_unk_eb3ed -0.16110000 1.704 1.00000 1.20564 + $atom:id7 $mol:m1 @atom:type7_n_unk_eb3ed 0.82070000 -1.109 1.00161 3.68919 + $atom:id8 $mol:m1 @atom:type8_o_unk_eb3ed -0.49430000 -2.348 1.00293 3.64535 + $atom:id9 $mol:m1 @atom:type9_o_unk_eb3ed -0.49430000 -0.443 1.00295 4.73442 + $atom:id10 $mol:m1 @atom:type10_h_unk_eb3ed 0.16270000 1.541 1.00119 -0.94397 + $atom:id11 $mol:m1 @atom:type11_h_unk_eb3ed 0.16950000 -0.938 1.00119 -0.94325 + $atom:id12 $mol:m1 @atom:type12_h_unk_eb3ed 0.19330000 -2.182 1.00120 1.19248 + $atom:id13 $mol:m1 @atom:type13_h_unk_eb3ed 0.19250000 1.588 1.00117 3.34135 + $atom:id14 $mol:m1 @atom:type14_h_unk_eb3ed 0.16890000 2.792 1.00119 1.19809 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_eb3ed $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_eb3ed $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_eb3ed $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_eb3ed $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_eb3ed $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_eb3ed $atom:id7 $atom:id4 + $bond:id7 @bond:type7_unk_eb3ed $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_eb3ed $atom:id9 $atom:id7 + $bond:id9 @bond:type9_unk_eb3ed $atom:id10 $atom:id1 + $bond:id10 @bond:type10_unk_eb3ed $atom:id11 $atom:id2 + $bond:id11 @bond:type11_unk_eb3ed $atom:id12 $atom:id3 + $bond:id12 @bond:type12_unk_eb3ed $atom:id13 $atom:id5 + $bond:id13 @bond:type13_unk_eb3ed $atom:id14 $atom:id6 + $bond:id14 @bond:type14_unk_eb3ed $atom:id6 $atom:id5 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_eb3ed $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_eb3ed $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_eb3ed $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_eb3ed $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_eb3ed $atom:id3 $atom:id4 $atom:id7 + $angle:id6 @angle:type6_unk_eb3ed $atom:id4 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_eb3ed $atom:id4 $atom:id7 $atom:id9 + $angle:id8 @angle:type8_unk_eb3ed $atom:id2 $atom:id1 $atom:id10 + $angle:id9 @angle:type9_unk_eb3ed $atom:id1 $atom:id2 $atom:id11 + $angle:id10 @angle:type10_unk_eb3ed $atom:id2 $atom:id3 $atom:id12 + $angle:id11 @angle:type11_unk_eb3ed $atom:id4 $atom:id5 $atom:id13 + $angle:id12 @angle:type12_unk_eb3ed $atom:id1 $atom:id6 $atom:id14 + $angle:id13 @angle:type13_unk_eb3ed $atom:id3 $atom:id2 $atom:id11 + $angle:id14 @angle:type14_unk_eb3ed $atom:id6 $atom:id1 $atom:id10 + $angle:id15 @angle:type15_unk_eb3ed $atom:id8 $atom:id7 $atom:id9 + $angle:id16 @angle:type16_unk_eb3ed $atom:id1 $atom:id6 $atom:id5 + $angle:id17 @angle:type17_unk_eb3ed $atom:id5 $atom:id4 $atom:id7 + $angle:id18 @angle:type18_unk_eb3ed $atom:id5 $atom:id6 $atom:id14 + $angle:id19 @angle:type19_unk_eb3ed $atom:id4 $atom:id3 $atom:id12 + $angle:id20 @angle:type20_unk_eb3ed $atom:id4 $atom:id5 $atom:id6 + $angle:id21 @angle:type21_unk_eb3ed $atom:id6 $atom:id5 $atom:id13 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_eb3ed $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_eb3ed $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_eb3ed $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_eb3ed $atom:id8 $atom:id7 $atom:id4 $atom:id3 + $dihedral:id5 @dihedral:type5_unk_eb3ed $atom:id13 $atom:id5 $atom:id6 $atom:id1 + $dihedral:id6 @dihedral:type6_unk_eb3ed $atom:id12 $atom:id3 $atom:id4 $atom:id7 + $dihedral:id7 @dihedral:type7_unk_eb3ed $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_eb3ed $atom:id5 $atom:id6 $atom:id1 $atom:id2 + $dihedral:id9 @dihedral:type9_unk_eb3ed $atom:id12 $atom:id3 $atom:id2 $atom:id11 + $dihedral:id10 @dihedral:type10_unk_eb3ed $atom:id9 $atom:id7 $atom:id4 $atom:id3 + $dihedral:id11 @dihedral:type11_unk_eb3ed $atom:id12 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id12 @dihedral:type12_unk_eb3ed $atom:id14 $atom:id6 $atom:id5 $atom:id13 + $dihedral:id13 @dihedral:type13_unk_eb3ed $atom:id9 $atom:id7 $atom:id4 $atom:id5 + $dihedral:id14 @dihedral:type14_unk_eb3ed $atom:id12 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id15 @dihedral:type15_unk_eb3ed $atom:id11 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id16 @dihedral:type16_unk_eb3ed $atom:id14 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id17 @dihedral:type17_unk_eb3ed $atom:id8 $atom:id7 $atom:id4 $atom:id5 + $dihedral:id18 @dihedral:type18_unk_eb3ed $atom:id7 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id19 @dihedral:type19_unk_eb3ed $atom:id4 $atom:id5 $atom:id6 $atom:id1 + $dihedral:id20 @dihedral:type20_unk_eb3ed $atom:id10 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id21 @dihedral:type21_unk_eb3ed $atom:id10 $atom:id1 $atom:id6 $atom:id5 + $dihedral:id22 @dihedral:type22_unk_eb3ed $atom:id14 $atom:id6 $atom:id1 $atom:id10 + $dihedral:id23 @dihedral:type23_unk_eb3ed $atom:id11 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id24 @dihedral:type24_unk_eb3ed $atom:id11 $atom:id2 $atom:id1 $atom:id10 + $dihedral:id25 @dihedral:type25_unk_eb3ed $atom:id7 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id26 @dihedral:type26_unk_eb3ed $atom:id13 $atom:id5 $atom:id4 $atom:id7 + $dihedral:id27 @dihedral:type27_unk_eb3ed $atom:id13 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id28 @dihedral:type28_unk_eb3ed $atom:id14 $atom:id6 $atom:id1 $atom:id2 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_eb3ed $atom:id4 $atom:id3 $atom:id5 $atom:id7 + $improper:id2 @improper:type2_unk_eb3ed $atom:id7 $atom:id9 $atom:id4 $atom:id8 + $improper:id3 @improper:type3_unk_eb3ed $atom:id1 $atom:id10 $atom:id6 $atom:id2 + $improper:id4 @improper:type4_unk_eb3ed $atom:id2 $atom:id1 $atom:id11 $atom:id3 + $improper:id5 @improper:type5_unk_eb3ed $atom:id3 $atom:id4 $atom:id2 $atom:id12 + $improper:id6 @improper:type6_unk_eb3ed $atom:id5 $atom:id4 $atom:id13 $atom:id6 + $improper:id7 @improper:type7_unk_eb3ed $atom:id6 $atom:id1 $atom:id5 $atom:id14 + } +} # end of "C6H5NO2 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C6H5NO2.pdb b/electrolytes/ff/C6H5NO2.pdb new file mode 100644 index 0000000..37bc223 --- /dev/null +++ b/electrolytes/ff/C6H5NO2.pdb @@ -0,0 +1,31 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.396 1.000 0.000 +ATOM 3 C02 UNK 1 -1.095 1.000 1.209 +ATOM 4 C03 UNK 1 -0.381 1.000 2.415 +ATOM 5 C04 UNK 1 1.021 1.000 2.413 +ATOM 6 C05 UNK 1 1.704 1.000 1.206 +ATOM 7 N06 UNK 1 -1.109 1.002 3.689 +ATOM 8 O07 UNK 1 -2.348 1.003 3.645 +ATOM 9 O08 UNK 1 -0.443 1.003 4.734 +ATOM 10 H09 UNK 1 1.541 1.001 -0.944 +ATOM 11 H0A UNK 1 -0.938 1.001 -0.943 +ATOM 12 H0B UNK 1 -2.182 1.001 1.192 +ATOM 13 H0C UNK 1 1.588 1.001 3.341 +ATOM 14 H0D UNK 1 2.792 1.001 1.198 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 1 6 +CONECT 4 7 +CONECT 7 8 +CONECT 7 9 +CONECT 1 10 +CONECT 2 11 +CONECT 3 12 +CONECT 5 13 +CONECT 6 14 +CONECT 5 6 +END \ No newline at end of file diff --git a/electrolytes/ff/C6H6.lt b/electrolytes/ff/C6H6.lt new file mode 100644 index 0000000..e0632a5 --- /dev/null +++ b/electrolytes/ff/C6H6.lt @@ -0,0 +1,186 @@ +C6H6 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_68ab3 @atom:type1_c_unk_68ab3 0.070 3.5500000 + pair_coeff @atom:type2_c_unk_68ab3 @atom:type2_c_unk_68ab3 0.070 3.5500000 + pair_coeff @atom:type3_c_unk_68ab3 @atom:type3_c_unk_68ab3 0.070 3.5500000 + pair_coeff @atom:type4_c_unk_68ab3 @atom:type4_c_unk_68ab3 0.070 3.5500000 + pair_coeff @atom:type5_c_unk_68ab3 @atom:type5_c_unk_68ab3 0.070 3.5500000 + pair_coeff @atom:type6_c_unk_68ab3 @atom:type6_c_unk_68ab3 0.070 3.5500000 + pair_coeff @atom:type7_h_unk_68ab3 @atom:type7_h_unk_68ab3 0.030 2.4200000 + pair_coeff @atom:type8_h_unk_68ab3 @atom:type8_h_unk_68ab3 0.030 2.4200000 + pair_coeff @atom:type9_h_unk_68ab3 @atom:type9_h_unk_68ab3 0.030 2.4200000 + pair_coeff @atom:type10_h_unk_68ab3 @atom:type10_h_unk_68ab3 0.030 2.4200000 + pair_coeff @atom:type11_h_unk_68ab3 @atom:type11_h_unk_68ab3 0.030 2.4200000 + pair_coeff @atom:type12_h_unk_68ab3 @atom:type12_h_unk_68ab3 0.030 2.4200000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_68ab3 469.0000 1.4000 + bond_coeff @bond:type2_unk_68ab3 469.0000 1.4000 + bond_coeff @bond:type3_unk_68ab3 469.0000 1.4000 + bond_coeff @bond:type4_unk_68ab3 469.0000 1.4000 + bond_coeff @bond:type5_unk_68ab3 469.0000 1.4000 + bond_coeff @bond:type6_unk_68ab3 367.0000 1.0800 + bond_coeff @bond:type7_unk_68ab3 367.0000 1.0800 + bond_coeff @bond:type8_unk_68ab3 367.0000 1.0800 + bond_coeff @bond:type9_unk_68ab3 367.0000 1.0800 + bond_coeff @bond:type10_unk_68ab3 367.0000 1.0800 + bond_coeff @bond:type11_unk_68ab3 367.0000 1.0800 + bond_coeff @bond:type12_unk_68ab3 469.0000 1.4000 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_68ab3 63.000 120.000 + angle_coeff @angle:type2_unk_68ab3 63.000 120.000 + angle_coeff @angle:type3_unk_68ab3 63.000 120.000 + angle_coeff @angle:type4_unk_68ab3 63.000 120.000 + angle_coeff @angle:type5_unk_68ab3 35.000 120.000 + angle_coeff @angle:type6_unk_68ab3 35.000 120.000 + angle_coeff @angle:type7_unk_68ab3 35.000 120.000 + angle_coeff @angle:type8_unk_68ab3 35.000 120.000 + angle_coeff @angle:type9_unk_68ab3 35.000 120.000 + angle_coeff @angle:type10_unk_68ab3 35.000 120.000 + angle_coeff @angle:type11_unk_68ab3 35.000 120.000 + angle_coeff @angle:type12_unk_68ab3 35.000 120.000 + angle_coeff @angle:type13_unk_68ab3 35.000 120.000 + angle_coeff @angle:type14_unk_68ab3 35.000 120.000 + angle_coeff @angle:type15_unk_68ab3 63.000 120.000 + angle_coeff @angle:type16_unk_68ab3 35.000 120.000 + angle_coeff @angle:type17_unk_68ab3 63.000 120.000 + angle_coeff @angle:type18_unk_68ab3 35.000 120.000 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type5_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type7_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type8_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type10_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type11_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type12_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type13_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type14_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type15_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type16_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type17_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type18_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type19_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type20_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type21_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type22_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type23_unk_68ab3 opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type24_unk_68ab3 opls 0.000 7.250 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_68ab3 2.500 -1 2 + improper_coeff @improper:type2_unk_68ab3 2.500 -1 2 + improper_coeff @improper:type3_unk_68ab3 2.500 -1 2 + improper_coeff @improper:type4_unk_68ab3 2.500 -1 2 + improper_coeff @improper:type5_unk_68ab3 2.500 -1 2 + improper_coeff @improper:type6_unk_68ab3 2.500 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_68ab3 12.011 + @atom:type2_c_unk_68ab3 12.011 + @atom:type3_c_unk_68ab3 12.011 + @atom:type4_c_unk_68ab3 12.011 + @atom:type5_c_unk_68ab3 12.011 + @atom:type6_c_unk_68ab3 12.011 + @atom:type7_h_unk_68ab3 1.008 + @atom:type8_h_unk_68ab3 1.008 + @atom:type9_h_unk_68ab3 1.008 + @atom:type10_h_unk_68ab3 1.008 + @atom:type11_h_unk_68ab3 1.008 + @atom:type12_h_unk_68ab3 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_68ab3 -0.14740000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_68ab3 -0.14760000 -0.395 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_68ab3 -0.14740000 -1.091 1.00000 1.20854 + $atom:id4 $mol:m1 @atom:type4_c_unk_68ab3 -0.14720000 -0.392 1.00000 2.41533 + $atom:id5 $mol:m1 @atom:type5_c_unk_68ab3 -0.14700000 1.003 1.00000 2.41180 + $atom:id6 $mol:m1 @atom:type6_c_unk_68ab3 -0.14700000 1.696 1.00000 1.20856 + $atom:id7 $mol:m1 @atom:type7_h_unk_68ab3 0.14740000 1.543 1.00119 -0.94158 + $atom:id8 $mol:m1 @atom:type8_h_unk_68ab3 0.14740000 -0.937 0.99881 -0.94157 + $atom:id9 $mol:m1 @atom:type9_h_unk_68ab3 0.14740000 -2.178 1.00119 1.20854 + $atom:id10 $mol:m1 @atom:type10_h_unk_68ab3 0.14740000 -0.934 1.00119 3.35699 + $atom:id11 $mol:m1 @atom:type11_h_unk_68ab3 0.14700000 1.548 0.99881 3.35208 + $atom:id12 $mol:m1 @atom:type12_h_unk_68ab3 0.14700000 2.783 1.00119 1.20856 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_68ab3 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_68ab3 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_68ab3 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_68ab3 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_68ab3 $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_68ab3 $atom:id7 $atom:id1 + $bond:id7 @bond:type7_unk_68ab3 $atom:id8 $atom:id2 + $bond:id8 @bond:type8_unk_68ab3 $atom:id9 $atom:id3 + $bond:id9 @bond:type9_unk_68ab3 $atom:id10 $atom:id4 + $bond:id10 @bond:type10_unk_68ab3 $atom:id11 $atom:id5 + $bond:id11 @bond:type11_unk_68ab3 $atom:id12 $atom:id6 + $bond:id12 @bond:type12_unk_68ab3 $atom:id6 $atom:id5 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_68ab3 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_68ab3 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_68ab3 $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_68ab3 $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_68ab3 $atom:id2 $atom:id1 $atom:id7 + $angle:id6 @angle:type6_unk_68ab3 $atom:id1 $atom:id2 $atom:id8 + $angle:id7 @angle:type7_unk_68ab3 $atom:id2 $atom:id3 $atom:id9 + $angle:id8 @angle:type8_unk_68ab3 $atom:id3 $atom:id4 $atom:id10 + $angle:id9 @angle:type9_unk_68ab3 $atom:id4 $atom:id5 $atom:id11 + $angle:id10 @angle:type10_unk_68ab3 $atom:id1 $atom:id6 $atom:id12 + $angle:id11 @angle:type11_unk_68ab3 $atom:id6 $atom:id5 $atom:id11 + $angle:id12 @angle:type12_unk_68ab3 $atom:id6 $atom:id1 $atom:id7 + $angle:id13 @angle:type13_unk_68ab3 $atom:id5 $atom:id6 $atom:id12 + $angle:id14 @angle:type14_unk_68ab3 $atom:id5 $atom:id4 $atom:id10 + $angle:id15 @angle:type15_unk_68ab3 $atom:id1 $atom:id6 $atom:id5 + $angle:id16 @angle:type16_unk_68ab3 $atom:id4 $atom:id3 $atom:id9 + $angle:id17 @angle:type17_unk_68ab3 $atom:id4 $atom:id5 $atom:id6 + $angle:id18 @angle:type18_unk_68ab3 $atom:id3 $atom:id2 $atom:id8 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_68ab3 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_68ab3 $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_68ab3 $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_68ab3 $atom:id10 $atom:id4 $atom:id3 $atom:id9 + $dihedral:id5 @dihedral:type5_unk_68ab3 $atom:id8 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id6 @dihedral:type6_unk_68ab3 $atom:id10 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id7 @dihedral:type7_unk_68ab3 $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_68ab3 $atom:id5 $atom:id6 $atom:id1 $atom:id2 + $dihedral:id9 @dihedral:type9_unk_68ab3 $atom:id8 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id10 @dihedral:type10_unk_68ab3 $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id11 @dihedral:type11_unk_68ab3 $atom:id9 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id12 @dihedral:type12_unk_68ab3 $atom:id12 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id13 @dihedral:type13_unk_68ab3 $atom:id11 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id14 @dihedral:type14_unk_68ab3 $atom:id10 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id15 @dihedral:type15_unk_68ab3 $atom:id11 $atom:id5 $atom:id6 $atom:id1 + $dihedral:id16 @dihedral:type16_unk_68ab3 $atom:id12 $atom:id6 $atom:id1 $atom:id7 + $dihedral:id17 @dihedral:type17_unk_68ab3 $atom:id12 $atom:id6 $atom:id5 $atom:id11 + $dihedral:id18 @dihedral:type18_unk_68ab3 $atom:id9 $atom:id3 $atom:id2 $atom:id8 + $dihedral:id19 @dihedral:type19_unk_68ab3 $atom:id8 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id20 @dihedral:type20_unk_68ab3 $atom:id7 $atom:id1 $atom:id6 $atom:id5 + $dihedral:id21 @dihedral:type21_unk_68ab3 $atom:id12 $atom:id6 $atom:id1 $atom:id2 + $dihedral:id22 @dihedral:type22_unk_68ab3 $atom:id4 $atom:id5 $atom:id6 $atom:id1 + $dihedral:id23 @dihedral:type23_unk_68ab3 $atom:id11 $atom:id5 $atom:id4 $atom:id10 + $dihedral:id24 @dihedral:type24_unk_68ab3 $atom:id9 $atom:id3 $atom:id4 $atom:id5 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_68ab3 $atom:id1 $atom:id2 $atom:id6 $atom:id7 + $improper:id2 @improper:type2_unk_68ab3 $atom:id2 $atom:id1 $atom:id3 $atom:id8 + $improper:id3 @improper:type3_unk_68ab3 $atom:id3 $atom:id9 $atom:id2 $atom:id4 + $improper:id4 @improper:type4_unk_68ab3 $atom:id4 $atom:id10 $atom:id3 $atom:id5 + $improper:id5 @improper:type5_unk_68ab3 $atom:id5 $atom:id11 $atom:id4 $atom:id6 + $improper:id6 @improper:type6_unk_68ab3 $atom:id6 $atom:id1 $atom:id12 $atom:id5 + } +} # end of "C6H6 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C6H6.pdb b/electrolytes/ff/C6H6.pdb new file mode 100644 index 0000000..0051919 --- /dev/null +++ b/electrolytes/ff/C6H6.pdb @@ -0,0 +1,27 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.395 1.000 0.000 +ATOM 3 C02 UNK 1 -1.091 1.000 1.209 +ATOM 4 C03 UNK 1 -0.392 1.000 2.415 +ATOM 5 C04 UNK 1 1.003 1.000 2.412 +ATOM 6 C05 UNK 1 1.696 1.000 1.209 +ATOM 7 H06 UNK 1 1.543 1.001 -0.942 +ATOM 8 H07 UNK 1 -0.937 0.999 -0.942 +ATOM 9 H08 UNK 1 -2.178 1.001 1.209 +ATOM 10 H09 UNK 1 -0.934 1.001 3.357 +ATOM 11 H0A UNK 1 1.548 0.999 3.352 +ATOM 12 H0B UNK 1 2.783 1.001 1.209 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 1 6 +CONECT 1 7 +CONECT 2 8 +CONECT 3 9 +CONECT 4 10 +CONECT 5 11 +CONECT 6 12 +CONECT 5 6 +END \ No newline at end of file diff --git a/electrolytes/ff/C6H6O2.lt b/electrolytes/ff/C6H6O2.lt new file mode 100644 index 0000000..db345cd --- /dev/null +++ b/electrolytes/ff/C6H6O2.lt @@ -0,0 +1,208 @@ +C6H6O2 inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_4b5be @atom:type1_c_unk_4b5be 0.070 3.5500000 + pair_coeff @atom:type2_c_unk_4b5be @atom:type2_c_unk_4b5be 0.070 3.5500000 + pair_coeff @atom:type3_c_unk_4b5be @atom:type3_c_unk_4b5be 0.070 3.5500000 + pair_coeff @atom:type4_c_unk_4b5be @atom:type4_c_unk_4b5be 0.070 3.5500000 + pair_coeff @atom:type5_c_unk_4b5be @atom:type5_c_unk_4b5be 0.070 3.5500000 + pair_coeff @atom:type6_c_unk_4b5be @atom:type6_c_unk_4b5be 0.070 3.5500000 + pair_coeff @atom:type7_o_unk_4b5be @atom:type7_o_unk_4b5be 0.170 3.1200000 + pair_coeff @atom:type8_o_unk_4b5be @atom:type8_o_unk_4b5be 0.170 3.1200000 + pair_coeff @atom:type9_h_unk_4b5be @atom:type9_h_unk_4b5be 0.030 2.4200000 + pair_coeff @atom:type10_h_unk_4b5be @atom:type10_h_unk_4b5be 0.030 2.4200000 + pair_coeff @atom:type11_h_unk_4b5be @atom:type11_h_unk_4b5be 0.030 2.4200000 + pair_coeff @atom:type12_h_unk_4b5be @atom:type12_h_unk_4b5be 0.030 2.4200000 + pair_coeff @atom:type13_h_unk_4b5be @atom:type13_h_unk_4b5be 0.030 2.4200000 + pair_coeff @atom:type14_h_unk_4b5be @atom:type14_h_unk_4b5be 0.030 2.4200000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_4b5be 469.0000 1.4000 + bond_coeff @bond:type2_unk_4b5be 469.0000 1.4000 + bond_coeff @bond:type3_unk_4b5be 469.0000 1.4000 + bond_coeff @bond:type4_unk_4b5be 469.0000 1.4000 + bond_coeff @bond:type5_unk_4b5be 469.0000 1.4000 + bond_coeff @bond:type6_unk_4b5be 450.0000 1.3640 + bond_coeff @bond:type7_unk_4b5be 450.0000 1.3640 + bond_coeff @bond:type8_unk_4b5be 367.0000 1.0800 + bond_coeff @bond:type9_unk_4b5be 367.0000 1.0800 + bond_coeff @bond:type10_unk_4b5be 367.0000 1.0800 + bond_coeff @bond:type11_unk_4b5be 367.0000 1.0800 + bond_coeff @bond:type12_unk_4b5be 553.0000 0.9450 + bond_coeff @bond:type13_unk_4b5be 553.0000 0.9450 + bond_coeff @bond:type14_unk_4b5be 469.0000 1.4000 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_4b5be 63.000 120.000 + angle_coeff @angle:type2_unk_4b5be 63.000 120.000 + angle_coeff @angle:type3_unk_4b5be 63.000 120.000 + angle_coeff @angle:type4_unk_4b5be 63.000 120.000 + angle_coeff @angle:type5_unk_4b5be 70.000 120.000 + angle_coeff @angle:type6_unk_4b5be 70.000 120.000 + angle_coeff @angle:type7_unk_4b5be 35.000 120.000 + angle_coeff @angle:type8_unk_4b5be 35.000 120.000 + angle_coeff @angle:type9_unk_4b5be 35.000 120.000 + angle_coeff @angle:type10_unk_4b5be 35.000 120.000 + angle_coeff @angle:type11_unk_4b5be 35.000 113.000 + angle_coeff @angle:type12_unk_4b5be 35.000 113.000 + angle_coeff @angle:type13_unk_4b5be 70.000 120.000 + angle_coeff @angle:type14_unk_4b5be 70.000 120.000 + angle_coeff @angle:type15_unk_4b5be 63.000 120.000 + angle_coeff @angle:type16_unk_4b5be 35.000 120.000 + angle_coeff @angle:type17_unk_4b5be 35.000 120.000 + angle_coeff @angle:type18_unk_4b5be 63.000 120.000 + angle_coeff @angle:type19_unk_4b5be 35.000 120.000 + angle_coeff @angle:type20_unk_4b5be 35.000 120.000 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_4b5be opls 0.000 1.682 0.000 0.000 + dihedral_coeff @dihedral:type5_unk_4b5be opls 0.000 1.682 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type7_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type8_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type9_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type10_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type11_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type12_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type13_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type14_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type15_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type16_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type17_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type18_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type19_unk_4b5be opls 0.000 1.682 0.000 0.000 + dihedral_coeff @dihedral:type20_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type21_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type22_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type23_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type24_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type25_unk_4b5be opls 0.000 1.682 0.000 0.000 + dihedral_coeff @dihedral:type26_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type27_unk_4b5be opls 0.000 7.250 0.000 0.000 + dihedral_coeff @dihedral:type28_unk_4b5be opls 0.000 7.250 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_4b5be 2.500 -1 2 + improper_coeff @improper:type2_unk_4b5be 2.500 -1 2 + improper_coeff @improper:type3_unk_4b5be 2.500 -1 2 + improper_coeff @improper:type4_unk_4b5be 2.500 -1 2 + improper_coeff @improper:type5_unk_4b5be 2.500 -1 2 + improper_coeff @improper:type6_unk_4b5be 2.500 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_4b5be 12.011 + @atom:type2_c_unk_4b5be 12.011 + @atom:type3_c_unk_4b5be 12.011 + @atom:type4_c_unk_4b5be 12.011 + @atom:type5_c_unk_4b5be 12.011 + @atom:type6_c_unk_4b5be 12.011 + @atom:type7_o_unk_4b5be 15.999 + @atom:type8_o_unk_4b5be 15.999 + @atom:type9_h_unk_4b5be 1.008 + @atom:type10_h_unk_4b5be 1.008 + @atom:type11_h_unk_4b5be 1.008 + @atom:type12_h_unk_4b5be 1.008 + @atom:type13_h_unk_4b5be 1.008 + @atom:type14_h_unk_4b5be 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_4b5be -0.13840000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_4b5be -0.20890000 -0.396 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_4b5be 0.09420000 -1.075 1.00000 1.21489 + $atom:id4 $mol:m1 @atom:type4_c_unk_4b5be -0.13930000 -0.382 1.00000 2.42156 + $atom:id5 $mol:m1 @atom:type5_c_unk_4b5be -0.20940000 1.014 1.00000 2.41821 + $atom:id6 $mol:m1 @atom:type6_c_unk_4b5be 0.09520000 1.689 1.00000 1.20910 + $atom:id7 $mol:m1 @atom:type7_o_unk_4b5be -0.49990000 3.052 1.00153 1.16092 + $atom:id8 $mol:m1 @atom:type8_o_unk_4b5be -0.49890000 -2.438 1.00147 1.26541 + $atom:id9 $mol:m1 @atom:type9_h_unk_4b5be 0.17020000 1.548 1.00119 -0.93793 + $atom:id10 $mol:m1 @atom:type10_h_unk_4b5be 0.15570000 -0.926 1.00120 -0.94727 + $atom:id11 $mol:m1 @atom:type11_h_unk_4b5be 0.16990000 -0.928 1.00119 3.35981 + $atom:id12 $mol:m1 @atom:type12_h_unk_4b5be 0.15540000 1.546 0.99880 3.36339 + $atom:id13 $mol:m1 @atom:type13_h_unk_4b5be 0.42700000 3.391 1.04367 2.06991 + $atom:id14 $mol:m1 @atom:type14_h_unk_4b5be 0.42710000 -2.779 1.04360 0.35679 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_4b5be $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_4b5be $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_4b5be $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_4b5be $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_4b5be $atom:id6 $atom:id1 + $bond:id6 @bond:type6_unk_4b5be $atom:id7 $atom:id6 + $bond:id7 @bond:type7_unk_4b5be $atom:id8 $atom:id3 + $bond:id8 @bond:type8_unk_4b5be $atom:id9 $atom:id1 + $bond:id9 @bond:type9_unk_4b5be $atom:id10 $atom:id2 + $bond:id10 @bond:type10_unk_4b5be $atom:id11 $atom:id4 + $bond:id11 @bond:type11_unk_4b5be $atom:id12 $atom:id5 + $bond:id12 @bond:type12_unk_4b5be $atom:id13 $atom:id7 + $bond:id13 @bond:type13_unk_4b5be $atom:id14 $atom:id8 + $bond:id14 @bond:type14_unk_4b5be $atom:id6 $atom:id5 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_4b5be $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_4b5be $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_4b5be $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_4b5be $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type5_unk_4b5be $atom:id1 $atom:id6 $atom:id7 + $angle:id6 @angle:type6_unk_4b5be $atom:id2 $atom:id3 $atom:id8 + $angle:id7 @angle:type7_unk_4b5be $atom:id2 $atom:id1 $atom:id9 + $angle:id8 @angle:type8_unk_4b5be $atom:id1 $atom:id2 $atom:id10 + $angle:id9 @angle:type9_unk_4b5be $atom:id3 $atom:id4 $atom:id11 + $angle:id10 @angle:type10_unk_4b5be $atom:id4 $atom:id5 $atom:id12 + $angle:id11 @angle:type11_unk_4b5be $atom:id6 $atom:id7 $atom:id13 + $angle:id12 @angle:type12_unk_4b5be $atom:id3 $atom:id8 $atom:id14 + $angle:id13 @angle:type13_unk_4b5be $atom:id5 $atom:id6 $atom:id7 + $angle:id14 @angle:type14_unk_4b5be $atom:id4 $atom:id3 $atom:id8 + $angle:id15 @angle:type15_unk_4b5be $atom:id1 $atom:id6 $atom:id5 + $angle:id16 @angle:type16_unk_4b5be $atom:id6 $atom:id5 $atom:id12 + $angle:id17 @angle:type17_unk_4b5be $atom:id6 $atom:id1 $atom:id9 + $angle:id18 @angle:type18_unk_4b5be $atom:id4 $atom:id5 $atom:id6 + $angle:id19 @angle:type19_unk_4b5be $atom:id5 $atom:id4 $atom:id11 + $angle:id20 @angle:type20_unk_4b5be $atom:id3 $atom:id2 $atom:id10 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_4b5be $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_4b5be $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_4b5be $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_4b5be $atom:id13 $atom:id7 $atom:id6 $atom:id1 + $dihedral:id5 @dihedral:type5_unk_4b5be $atom:id14 $atom:id8 $atom:id3 $atom:id2 + $dihedral:id6 @dihedral:type6_unk_4b5be $atom:id11 $atom:id4 $atom:id3 $atom:id8 + $dihedral:id7 @dihedral:type7_unk_4b5be $atom:id9 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_4b5be $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id9 @dihedral:type9_unk_4b5be $atom:id5 $atom:id6 $atom:id1 $atom:id2 + $dihedral:id10 @dihedral:type10_unk_4b5be $atom:id7 $atom:id6 $atom:id1 $atom:id2 + $dihedral:id11 @dihedral:type11_unk_4b5be $atom:id7 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id12 @dihedral:type12_unk_4b5be $atom:id12 $atom:id5 $atom:id6 $atom:id1 + $dihedral:id13 @dihedral:type13_unk_4b5be $atom:id9 $atom:id1 $atom:id6 $atom:id7 + $dihedral:id14 @dihedral:type14_unk_4b5be $atom:id11 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id15 @dihedral:type15_unk_4b5be $atom:id12 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id16 @dihedral:type16_unk_4b5be $atom:id10 $atom:id2 $atom:id3 $atom:id8 + $dihedral:id17 @dihedral:type17_unk_4b5be $atom:id8 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id18 @dihedral:type18_unk_4b5be $atom:id12 $atom:id5 $atom:id4 $atom:id11 + $dihedral:id19 @dihedral:type19_unk_4b5be $atom:id14 $atom:id8 $atom:id3 $atom:id4 + $dihedral:id20 @dihedral:type20_unk_4b5be $atom:id10 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id21 @dihedral:type21_unk_4b5be $atom:id10 $atom:id2 $atom:id1 $atom:id9 + $dihedral:id22 @dihedral:type22_unk_4b5be $atom:id8 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id23 @dihedral:type23_unk_4b5be $atom:id9 $atom:id1 $atom:id6 $atom:id5 + $dihedral:id24 @dihedral:type24_unk_4b5be $atom:id4 $atom:id5 $atom:id6 $atom:id1 + $dihedral:id25 @dihedral:type25_unk_4b5be $atom:id13 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id26 @dihedral:type26_unk_4b5be $atom:id10 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id27 @dihedral:type27_unk_4b5be $atom:id11 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id28 @dihedral:type28_unk_4b5be $atom:id12 $atom:id5 $atom:id4 $atom:id3 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_4b5be $atom:id6 $atom:id1 $atom:id5 $atom:id7 + $improper:id2 @improper:type2_unk_4b5be $atom:id3 $atom:id2 $atom:id4 $atom:id8 + $improper:id3 @improper:type3_unk_4b5be $atom:id1 $atom:id9 $atom:id6 $atom:id2 + $improper:id4 @improper:type4_unk_4b5be $atom:id2 $atom:id1 $atom:id10 $atom:id3 + $improper:id5 @improper:type5_unk_4b5be $atom:id4 $atom:id11 $atom:id5 $atom:id3 + $improper:id6 @improper:type6_unk_4b5be $atom:id5 $atom:id4 $atom:id12 $atom:id6 + } +} # end of "C6H6O2 inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C6H6O2.pdb b/electrolytes/ff/C6H6O2.pdb new file mode 100644 index 0000000..3dff1c3 --- /dev/null +++ b/electrolytes/ff/C6H6O2.pdb @@ -0,0 +1,31 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.396 1.000 0.000 +ATOM 3 C02 UNK 1 -1.075 1.000 1.215 +ATOM 4 C03 UNK 1 -0.382 1.000 2.422 +ATOM 5 C04 UNK 1 1.014 1.000 2.418 +ATOM 6 C05 UNK 1 1.689 1.000 1.209 +ATOM 7 O06 UNK 1 3.052 1.002 1.161 +ATOM 8 O07 UNK 1 -2.438 1.001 1.265 +ATOM 9 H08 UNK 1 1.548 1.001 -0.938 +ATOM 10 H09 UNK 1 -0.926 1.001 -0.947 +ATOM 11 H0A UNK 1 -0.928 1.001 3.360 +ATOM 12 H0B UNK 1 1.546 0.999 3.363 +ATOM 13 H0C UNK 1 3.391 1.044 2.070 +ATOM 14 H0D UNK 1 -2.779 1.044 0.357 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 1 6 +CONECT 6 7 +CONECT 3 8 +CONECT 1 9 +CONECT 2 10 +CONECT 4 11 +CONECT 5 12 +CONECT 7 13 +CONECT 8 14 +CONECT 5 6 +END \ No newline at end of file diff --git a/electrolytes/ff/C8H18N+.lt b/electrolytes/ff/C8H18N+.lt new file mode 100644 index 0000000..a7d4969 --- /dev/null +++ b/electrolytes/ff/C8H18N+.lt @@ -0,0 +1,471 @@ +C8H18N+ inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_85ed8 @atom:type1_c_unk_85ed8 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_85ed8 @atom:type2_c_unk_85ed8 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_85ed8 @atom:type3_c_unk_85ed8 0.066 3.5000000 + pair_coeff @atom:type4_n_unk_85ed8 @atom:type4_n_unk_85ed8 0.170 3.2500000 + pair_coeff @atom:type5_c_unk_85ed8 @atom:type5_c_unk_85ed8 0.066 3.5000000 + pair_coeff @atom:type6_c_unk_85ed8 @atom:type6_c_unk_85ed8 0.066 3.5000000 + pair_coeff @atom:type7_c_unk_85ed8 @atom:type7_c_unk_85ed8 0.066 3.5000000 + pair_coeff @atom:type8_c_unk_85ed8 @atom:type8_c_unk_85ed8 0.066 3.5000000 + pair_coeff @atom:type9_c_unk_85ed8 @atom:type9_c_unk_85ed8 0.066 3.5000000 + pair_coeff @atom:type10_h_unk_85ed8 @atom:type10_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type11_h_unk_85ed8 @atom:type11_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_85ed8 @atom:type12_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_85ed8 @atom:type13_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_85ed8 @atom:type14_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_85ed8 @atom:type15_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_85ed8 @atom:type16_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_85ed8 @atom:type17_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_85ed8 @atom:type18_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type19_h_unk_85ed8 @atom:type19_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type20_h_unk_85ed8 @atom:type20_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type21_h_unk_85ed8 @atom:type21_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type22_h_unk_85ed8 @atom:type22_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type23_h_unk_85ed8 @atom:type23_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type24_h_unk_85ed8 @atom:type24_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type25_h_unk_85ed8 @atom:type25_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type26_h_unk_85ed8 @atom:type26_h_unk_85ed8 0.030 2.5000000 + pair_coeff @atom:type27_h_unk_85ed8 @atom:type27_h_unk_85ed8 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_85ed8 268.0000 1.5290 + bond_coeff @bond:type2_unk_85ed8 268.0000 1.5290 + bond_coeff @bond:type3_unk_85ed8 367.0000 1.4710 + bond_coeff @bond:type4_unk_85ed8 367.0000 1.4710 + bond_coeff @bond:type5_unk_85ed8 367.0000 1.4710 + bond_coeff @bond:type6_unk_85ed8 268.0000 1.5290 + bond_coeff @bond:type7_unk_85ed8 268.0000 1.5290 + bond_coeff @bond:type8_unk_85ed8 367.0000 1.4710 + bond_coeff @bond:type9_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type10_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type11_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type12_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type13_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type14_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type15_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type16_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type17_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type18_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type19_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type20_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type21_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type22_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type23_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type24_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type25_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type26_unk_85ed8 340.0000 1.0900 + bond_coeff @bond:type27_unk_85ed8 268.0000 1.5290 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_85ed8 58.350 112.700 + angle_coeff @angle:type2_unk_85ed8 80.000 111.200 + angle_coeff @angle:type3_unk_85ed8 50.000 113.000 + angle_coeff @angle:type4_unk_85ed8 50.000 113.000 + angle_coeff @angle:type5_unk_85ed8 80.000 111.200 + angle_coeff @angle:type6_unk_85ed8 58.350 112.700 + angle_coeff @angle:type7_unk_85ed8 50.000 113.000 + angle_coeff @angle:type8_unk_85ed8 37.500 110.700 + angle_coeff @angle:type9_unk_85ed8 37.500 110.700 + angle_coeff @angle:type10_unk_85ed8 37.500 110.700 + angle_coeff @angle:type11_unk_85ed8 37.500 110.700 + angle_coeff @angle:type12_unk_85ed8 37.500 110.700 + angle_coeff @angle:type13_unk_85ed8 37.500 110.700 + angle_coeff @angle:type14_unk_85ed8 37.500 110.700 + angle_coeff @angle:type15_unk_85ed8 35.000 109.500 + angle_coeff @angle:type16_unk_85ed8 35.000 109.500 + angle_coeff @angle:type17_unk_85ed8 35.000 109.500 + angle_coeff @angle:type18_unk_85ed8 35.000 109.500 + angle_coeff @angle:type19_unk_85ed8 35.000 109.500 + angle_coeff @angle:type20_unk_85ed8 37.500 110.700 + angle_coeff @angle:type21_unk_85ed8 37.500 110.700 + angle_coeff @angle:type22_unk_85ed8 37.500 110.700 + angle_coeff @angle:type23_unk_85ed8 37.500 110.700 + angle_coeff @angle:type24_unk_85ed8 35.000 109.500 + angle_coeff @angle:type25_unk_85ed8 35.000 109.500 + angle_coeff @angle:type26_unk_85ed8 50.000 113.000 + angle_coeff @angle:type27_unk_85ed8 37.500 110.700 + angle_coeff @angle:type28_unk_85ed8 37.500 110.700 + angle_coeff @angle:type29_unk_85ed8 37.500 110.700 + angle_coeff @angle:type30_unk_85ed8 33.000 107.800 + angle_coeff @angle:type31_unk_85ed8 33.000 107.800 + angle_coeff @angle:type32_unk_85ed8 37.500 110.700 + angle_coeff @angle:type33_unk_85ed8 50.000 113.000 + angle_coeff @angle:type34_unk_85ed8 33.000 107.800 + angle_coeff @angle:type35_unk_85ed8 37.500 110.700 + angle_coeff @angle:type36_unk_85ed8 58.350 112.700 + angle_coeff @angle:type37_unk_85ed8 33.000 107.800 + angle_coeff @angle:type38_unk_85ed8 33.000 107.800 + angle_coeff @angle:type39_unk_85ed8 80.000 111.200 + angle_coeff @angle:type40_unk_85ed8 37.500 110.700 + angle_coeff @angle:type41_unk_85ed8 33.000 107.800 + angle_coeff @angle:type42_unk_85ed8 50.000 113.000 + angle_coeff @angle:type43_unk_85ed8 37.500 110.700 + angle_coeff @angle:type44_unk_85ed8 33.000 107.800 + angle_coeff @angle:type45_unk_85ed8 37.500 110.700 + angle_coeff @angle:type46_unk_85ed8 37.500 110.700 + angle_coeff @angle:type47_unk_85ed8 33.000 107.800 + angle_coeff @angle:type48_unk_85ed8 33.000 107.800 + angle_coeff @angle:type49_unk_85ed8 33.000 107.800 + angle_coeff @angle:type50_unk_85ed8 35.000 109.500 + angle_coeff @angle:type51_unk_85ed8 33.000 107.800 + angle_coeff @angle:type52_unk_85ed8 37.500 110.700 + angle_coeff @angle:type53_unk_85ed8 35.000 109.500 + angle_coeff @angle:type54_unk_85ed8 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_85ed8 opls 2.732 -0.229 0.485 0.000 + dihedral_coeff @dihedral:type2_unk_85ed8 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type3_unk_85ed8 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type4_unk_85ed8 opls 2.732 -0.229 0.485 0.000 + dihedral_coeff @dihedral:type5_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type6_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type7_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type8_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type9_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type10_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type12_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type13_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type14_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type15_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type16_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type17_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type18_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type19_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type20_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type21_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type22_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type23_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type24_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type25_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type26_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type27_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type28_unk_85ed8 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type29_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type30_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type31_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type32_unk_85ed8 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type33_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type34_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type35_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type36_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type37_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type38_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type39_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type40_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type41_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type42_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type43_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type44_unk_85ed8 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type45_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type46_unk_85ed8 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type47_unk_85ed8 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type48_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type49_unk_85ed8 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type50_unk_85ed8 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type51_unk_85ed8 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type52_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type53_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type54_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type55_unk_85ed8 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type56_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type57_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type58_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type59_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type60_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type61_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type62_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type63_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type64_unk_85ed8 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type65_unk_85ed8 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type66_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type67_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type68_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type69_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type70_unk_85ed8 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type71_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type72_unk_85ed8 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type73_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type74_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type75_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type76_unk_85ed8 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type77_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type78_unk_85ed8 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type79_unk_85ed8 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type80_unk_85ed8 opls 2.732 -0.229 0.485 0.000 + dihedral_coeff @dihedral:type81_unk_85ed8 opls 0.000 0.000 0.300 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type2_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type3_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type4_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type5_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type6_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type7_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type8_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type9_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type10_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type11_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type12_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type13_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type14_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type15_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type16_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type17_unk_85ed8 0.000 -1 2 + improper_coeff @improper:type18_unk_85ed8 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_85ed8 12.011 + @atom:type2_c_unk_85ed8 12.011 + @atom:type3_c_unk_85ed8 12.011 + @atom:type4_n_unk_85ed8 14.007 + @atom:type5_c_unk_85ed8 12.011 + @atom:type6_c_unk_85ed8 12.011 + @atom:type7_c_unk_85ed8 12.011 + @atom:type8_c_unk_85ed8 12.011 + @atom:type9_c_unk_85ed8 12.011 + @atom:type10_h_unk_85ed8 1.008 + @atom:type11_h_unk_85ed8 1.008 + @atom:type12_h_unk_85ed8 1.008 + @atom:type13_h_unk_85ed8 1.008 + @atom:type14_h_unk_85ed8 1.008 + @atom:type15_h_unk_85ed8 1.008 + @atom:type16_h_unk_85ed8 1.008 + @atom:type17_h_unk_85ed8 1.008 + @atom:type18_h_unk_85ed8 1.008 + @atom:type19_h_unk_85ed8 1.008 + @atom:type20_h_unk_85ed8 1.008 + @atom:type21_h_unk_85ed8 1.008 + @atom:type22_h_unk_85ed8 1.008 + @atom:type23_h_unk_85ed8 1.008 + @atom:type24_h_unk_85ed8 1.008 + @atom:type25_h_unk_85ed8 1.008 + @atom:type26_h_unk_85ed8 1.008 + @atom:type27_h_unk_85ed8 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_85ed8 -0.21450000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_85ed8 -0.18130000 -0.523 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_85ed8 -0.08360000 -1.060 1.00000 1.43244 + $atom:id4 $mol:m1 @atom:type4_n_unk_85ed8 -0.06870000 -2.601 0.93500 1.51799 + $atom:id5 $mol:m1 @atom:type5_c_unk_85ed8 -0.14450000 -3.235 2.10547 0.77974 + $atom:id6 $mol:m1 @atom:type6_c_unk_85ed8 -0.09020000 -3.023 0.98528 3.00221 + $atom:id7 $mol:m1 @atom:type7_c_unk_85ed8 -0.18200000 -2.980 -0.46054 3.44127 + $atom:id8 $mol:m1 @atom:type8_c_unk_85ed8 -0.18560000 -3.565 -1.19856 2.25756 + $atom:id9 $mol:m1 @atom:type9_c_unk_85ed8 -0.08980000 -3.151 -0.41572 1.01710 + $atom:id10 $mol:m1 @atom:type10_h_unk_85ed8 0.09760000 1.378 1.00130 -1.02711 + $atom:id11 $mol:m1 @atom:type11_h_unk_85ed8 0.09760000 1.393 0.11249 0.50584 + $atom:id12 $mol:m1 @atom:type12_h_unk_85ed8 0.09760000 1.390 1.89093 0.50399 + $atom:id13 $mol:m1 @atom:type13_h_unk_85ed8 0.10080000 -0.864 0.12310 -0.55861 + $atom:id14 $mol:m1 @atom:type14_h_unk_85ed8 0.10080000 -0.862 1.88740 -0.54348 + $atom:id15 $mol:m1 @atom:type15_h_unk_85ed8 0.13260000 -0.754 1.91815 1.94810 + $atom:id16 $mol:m1 @atom:type16_h_unk_85ed8 0.13260000 -0.668 0.14046 1.98715 + $atom:id17 $mol:m1 @atom:type17_h_unk_85ed8 0.13330000 -2.799 3.03174 1.16452 + $atom:id18 $mol:m1 @atom:type18_h_unk_85ed8 0.13330000 -4.315 2.08800 0.95866 + $atom:id19 $mol:m1 @atom:type19_h_unk_85ed8 0.13330000 -3.043 1.99257 -0.29005 + $atom:id20 $mol:m1 @atom:type20_h_unk_85ed8 0.14000000 -4.047 1.37465 3.04863 + $atom:id21 $mol:m1 @atom:type21_h_unk_85ed8 0.14000000 -2.347 1.64341 3.55563 + $atom:id22 $mol:m1 @atom:type22_h_unk_85ed8 0.13130000 -3.553 -0.62986 4.35749 + $atom:id23 $mol:m1 @atom:type23_h_unk_85ed8 0.13130000 -1.950 -0.78345 3.62753 + $atom:id24 $mol:m1 @atom:type24_h_unk_85ed8 0.12990000 -4.658 -1.22398 2.32887 + $atom:id25 $mol:m1 @atom:type25_h_unk_85ed8 0.12990000 -3.215 -2.23529 2.21330 + $atom:id26 $mol:m1 @atom:type26_h_unk_85ed8 0.13920000 -4.009 -0.22490 0.36433 + $atom:id27 $mol:m1 @atom:type27_h_unk_85ed8 0.13920000 -2.374 -0.93675 0.45413 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_85ed8 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_85ed8 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_85ed8 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_85ed8 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_85ed8 $atom:id6 $atom:id4 + $bond:id6 @bond:type6_unk_85ed8 $atom:id7 $atom:id6 + $bond:id7 @bond:type7_unk_85ed8 $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_85ed8 $atom:id9 $atom:id4 + $bond:id9 @bond:type9_unk_85ed8 $atom:id10 $atom:id1 + $bond:id10 @bond:type10_unk_85ed8 $atom:id11 $atom:id1 + $bond:id11 @bond:type11_unk_85ed8 $atom:id12 $atom:id1 + $bond:id12 @bond:type12_unk_85ed8 $atom:id13 $atom:id2 + $bond:id13 @bond:type13_unk_85ed8 $atom:id14 $atom:id2 + $bond:id14 @bond:type14_unk_85ed8 $atom:id15 $atom:id3 + $bond:id15 @bond:type15_unk_85ed8 $atom:id16 $atom:id3 + $bond:id16 @bond:type16_unk_85ed8 $atom:id17 $atom:id5 + $bond:id17 @bond:type17_unk_85ed8 $atom:id18 $atom:id5 + $bond:id18 @bond:type18_unk_85ed8 $atom:id19 $atom:id5 + $bond:id19 @bond:type19_unk_85ed8 $atom:id20 $atom:id6 + $bond:id20 @bond:type20_unk_85ed8 $atom:id21 $atom:id6 + $bond:id21 @bond:type21_unk_85ed8 $atom:id22 $atom:id7 + $bond:id22 @bond:type22_unk_85ed8 $atom:id23 $atom:id7 + $bond:id23 @bond:type23_unk_85ed8 $atom:id24 $atom:id8 + $bond:id24 @bond:type24_unk_85ed8 $atom:id25 $atom:id8 + $bond:id25 @bond:type25_unk_85ed8 $atom:id26 $atom:id9 + $bond:id26 @bond:type26_unk_85ed8 $atom:id27 $atom:id9 + $bond:id27 @bond:type27_unk_85ed8 $atom:id9 $atom:id8 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_85ed8 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_85ed8 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_85ed8 $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_85ed8 $atom:id3 $atom:id4 $atom:id6 + $angle:id5 @angle:type5_unk_85ed8 $atom:id4 $atom:id6 $atom:id7 + $angle:id6 @angle:type6_unk_85ed8 $atom:id6 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_85ed8 $atom:id3 $atom:id4 $atom:id9 + $angle:id8 @angle:type8_unk_85ed8 $atom:id2 $atom:id1 $atom:id10 + $angle:id9 @angle:type9_unk_85ed8 $atom:id2 $atom:id1 $atom:id11 + $angle:id10 @angle:type10_unk_85ed8 $atom:id2 $atom:id1 $atom:id12 + $angle:id11 @angle:type11_unk_85ed8 $atom:id1 $atom:id2 $atom:id13 + $angle:id12 @angle:type12_unk_85ed8 $atom:id1 $atom:id2 $atom:id14 + $angle:id13 @angle:type13_unk_85ed8 $atom:id2 $atom:id3 $atom:id15 + $angle:id14 @angle:type14_unk_85ed8 $atom:id2 $atom:id3 $atom:id16 + $angle:id15 @angle:type15_unk_85ed8 $atom:id4 $atom:id5 $atom:id17 + $angle:id16 @angle:type16_unk_85ed8 $atom:id4 $atom:id5 $atom:id18 + $angle:id17 @angle:type17_unk_85ed8 $atom:id4 $atom:id5 $atom:id19 + $angle:id18 @angle:type18_unk_85ed8 $atom:id4 $atom:id6 $atom:id20 + $angle:id19 @angle:type19_unk_85ed8 $atom:id4 $atom:id6 $atom:id21 + $angle:id20 @angle:type20_unk_85ed8 $atom:id6 $atom:id7 $atom:id22 + $angle:id21 @angle:type21_unk_85ed8 $atom:id6 $atom:id7 $atom:id23 + $angle:id22 @angle:type22_unk_85ed8 $atom:id7 $atom:id8 $atom:id24 + $angle:id23 @angle:type23_unk_85ed8 $atom:id7 $atom:id8 $atom:id25 + $angle:id24 @angle:type24_unk_85ed8 $atom:id4 $atom:id9 $atom:id26 + $angle:id25 @angle:type25_unk_85ed8 $atom:id4 $atom:id9 $atom:id27 + $angle:id26 @angle:type26_unk_85ed8 $atom:id5 $atom:id4 $atom:id6 + $angle:id27 @angle:type27_unk_85ed8 $atom:id9 $atom:id8 $atom:id25 + $angle:id28 @angle:type28_unk_85ed8 $atom:id3 $atom:id2 $atom:id14 + $angle:id29 @angle:type29_unk_85ed8 $atom:id8 $atom:id9 $atom:id26 + $angle:id30 @angle:type30_unk_85ed8 $atom:id13 $atom:id2 $atom:id14 + $angle:id31 @angle:type31_unk_85ed8 $atom:id17 $atom:id5 $atom:id19 + $angle:id32 @angle:type32_unk_85ed8 $atom:id9 $atom:id8 $atom:id24 + $angle:id33 @angle:type33_unk_85ed8 $atom:id5 $atom:id4 $atom:id9 + $angle:id34 @angle:type34_unk_85ed8 $atom:id26 $atom:id9 $atom:id27 + $angle:id35 @angle:type35_unk_85ed8 $atom:id8 $atom:id9 $atom:id27 + $angle:id36 @angle:type36_unk_85ed8 $atom:id7 $atom:id8 $atom:id9 + $angle:id37 @angle:type37_unk_85ed8 $atom:id17 $atom:id5 $atom:id18 + $angle:id38 @angle:type38_unk_85ed8 $atom:id15 $atom:id3 $atom:id16 + $angle:id39 @angle:type39_unk_85ed8 $atom:id4 $atom:id9 $atom:id8 + $angle:id40 @angle:type40_unk_85ed8 $atom:id8 $atom:id7 $atom:id23 + $angle:id41 @angle:type41_unk_85ed8 $atom:id11 $atom:id1 $atom:id12 + $angle:id42 @angle:type42_unk_85ed8 $atom:id6 $atom:id4 $atom:id9 + $angle:id43 @angle:type43_unk_85ed8 $atom:id8 $atom:id7 $atom:id22 + $angle:id44 @angle:type44_unk_85ed8 $atom:id10 $atom:id1 $atom:id11 + $angle:id45 @angle:type45_unk_85ed8 $atom:id3 $atom:id2 $atom:id13 + $angle:id46 @angle:type46_unk_85ed8 $atom:id7 $atom:id6 $atom:id20 + $angle:id47 @angle:type47_unk_85ed8 $atom:id18 $atom:id5 $atom:id19 + $angle:id48 @angle:type48_unk_85ed8 $atom:id22 $atom:id7 $atom:id23 + $angle:id49 @angle:type49_unk_85ed8 $atom:id24 $atom:id8 $atom:id25 + $angle:id50 @angle:type50_unk_85ed8 $atom:id4 $atom:id3 $atom:id16 + $angle:id51 @angle:type51_unk_85ed8 $atom:id20 $atom:id6 $atom:id21 + $angle:id52 @angle:type52_unk_85ed8 $atom:id7 $atom:id6 $atom:id21 + $angle:id53 @angle:type53_unk_85ed8 $atom:id4 $atom:id3 $atom:id15 + $angle:id54 @angle:type54_unk_85ed8 $atom:id10 $atom:id1 $atom:id12 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_85ed8 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_85ed8 $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_85ed8 $atom:id7 $atom:id6 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_85ed8 $atom:id8 $atom:id7 $atom:id6 $atom:id4 + $dihedral:id5 @dihedral:type5_unk_85ed8 $atom:id10 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id6 @dihedral:type6_unk_85ed8 $atom:id17 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id7 @dihedral:type7_unk_85ed8 $atom:id26 $atom:id9 $atom:id4 $atom:id5 + $dihedral:id8 @dihedral:type8_unk_85ed8 $atom:id15 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id9 @dihedral:type9_unk_85ed8 $atom:id16 $atom:id3 $atom:id4 $atom:id9 + $dihedral:id10 @dihedral:type10_unk_85ed8 $atom:id25 $atom:id8 $atom:id7 $atom:id22 + $dihedral:id11 @dihedral:type11_unk_85ed8 $atom:id27 $atom:id9 $atom:id8 $atom:id24 + $dihedral:id12 @dihedral:type12_unk_85ed8 $atom:id26 $atom:id9 $atom:id8 $atom:id25 + $dihedral:id13 @dihedral:type13_unk_85ed8 $atom:id20 $atom:id6 $atom:id4 $atom:id3 + $dihedral:id14 @dihedral:type14_unk_85ed8 $atom:id23 $atom:id7 $atom:id6 $atom:id20 + $dihedral:id15 @dihedral:type15_unk_85ed8 $atom:id14 $atom:id2 $atom:id1 $atom:id11 + $dihedral:id16 @dihedral:type16_unk_85ed8 $atom:id21 $atom:id6 $atom:id4 $atom:id9 + $dihedral:id17 @dihedral:type17_unk_85ed8 $atom:id16 $atom:id3 $atom:id2 $atom:id13 + $dihedral:id18 @dihedral:type18_unk_85ed8 $atom:id11 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id19 @dihedral:type19_unk_85ed8 $atom:id16 $atom:id3 $atom:id4 $atom:id6 + $dihedral:id20 @dihedral:type20_unk_85ed8 $atom:id23 $atom:id7 $atom:id8 $atom:id9 + $dihedral:id21 @dihedral:type21_unk_85ed8 $atom:id22 $atom:id7 $atom:id6 $atom:id21 + $dihedral:id22 @dihedral:type22_unk_85ed8 $atom:id25 $atom:id8 $atom:id7 $atom:id23 + $dihedral:id23 @dihedral:type23_unk_85ed8 $atom:id17 $atom:id5 $atom:id4 $atom:id6 + $dihedral:id24 @dihedral:type24_unk_85ed8 $atom:id15 $atom:id3 $atom:id2 $atom:id14 + $dihedral:id25 @dihedral:type25_unk_85ed8 $atom:id17 $atom:id5 $atom:id4 $atom:id9 + $dihedral:id26 @dihedral:type26_unk_85ed8 $atom:id27 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id27 @dihedral:type27_unk_85ed8 $atom:id27 $atom:id9 $atom:id8 $atom:id25 + $dihedral:id28 @dihedral:type28_unk_85ed8 $atom:id25 $atom:id8 $atom:id9 $atom:id4 + $dihedral:id29 @dihedral:type29_unk_85ed8 $atom:id21 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id30 @dihedral:type30_unk_85ed8 $atom:id24 $atom:id8 $atom:id7 $atom:id22 + $dihedral:id31 @dihedral:type31_unk_85ed8 $atom:id18 $atom:id5 $atom:id4 $atom:id6 + $dihedral:id32 @dihedral:type32_unk_85ed8 $atom:id6 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id33 @dihedral:type33_unk_85ed8 $atom:id13 $atom:id2 $atom:id1 $atom:id12 + $dihedral:id34 @dihedral:type34_unk_85ed8 $atom:id22 $atom:id7 $atom:id8 $atom:id9 + $dihedral:id35 @dihedral:type35_unk_85ed8 $atom:id21 $atom:id6 $atom:id4 $atom:id3 + $dihedral:id36 @dihedral:type36_unk_85ed8 $atom:id16 $atom:id3 $atom:id2 $atom:id14 + $dihedral:id37 @dihedral:type37_unk_85ed8 $atom:id12 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id38 @dihedral:type38_unk_85ed8 $atom:id22 $atom:id7 $atom:id6 $atom:id20 + $dihedral:id39 @dihedral:type39_unk_85ed8 $atom:id18 $atom:id5 $atom:id4 $atom:id9 + $dihedral:id40 @dihedral:type40_unk_85ed8 $atom:id20 $atom:id6 $atom:id4 $atom:id9 + $dihedral:id41 @dihedral:type41_unk_85ed8 $atom:id15 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id42 @dihedral:type42_unk_85ed8 $atom:id20 $atom:id6 $atom:id4 $atom:id5 + $dihedral:id43 @dihedral:type43_unk_85ed8 $atom:id13 $atom:id2 $atom:id1 $atom:id11 + $dihedral:id44 @dihedral:type44_unk_85ed8 $atom:id22 $atom:id7 $atom:id6 $atom:id4 + $dihedral:id45 @dihedral:type45_unk_85ed8 $atom:id14 $atom:id2 $atom:id1 $atom:id10 + $dihedral:id46 @dihedral:type46_unk_85ed8 $atom:id24 $atom:id8 $atom:id9 $atom:id4 + $dihedral:id47 @dihedral:type47_unk_85ed8 $atom:id13 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id48 @dihedral:type48_unk_85ed8 $atom:id16 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id49 @dihedral:type49_unk_85ed8 $atom:id14 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id50 @dihedral:type50_unk_85ed8 $atom:id9 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id51 @dihedral:type51_unk_85ed8 $atom:id9 $atom:id4 $atom:id6 $atom:id7 + $dihedral:id52 @dihedral:type52_unk_85ed8 $atom:id19 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id53 @dihedral:type53_unk_85ed8 $atom:id26 $atom:id9 $atom:id8 $atom:id24 + $dihedral:id54 @dihedral:type54_unk_85ed8 $atom:id20 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id55 @dihedral:type55_unk_85ed8 $atom:id23 $atom:id7 $atom:id6 $atom:id4 + $dihedral:id56 @dihedral:type56_unk_85ed8 $atom:id27 $atom:id9 $atom:id4 $atom:id6 + $dihedral:id57 @dihedral:type57_unk_85ed8 $atom:id26 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id58 @dihedral:type58_unk_85ed8 $atom:id19 $atom:id5 $atom:id4 $atom:id6 + $dihedral:id59 @dihedral:type59_unk_85ed8 $atom:id24 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id60 @dihedral:type60_unk_85ed8 $atom:id24 $atom:id8 $atom:id7 $atom:id23 + $dihedral:id61 @dihedral:type61_unk_85ed8 $atom:id19 $atom:id5 $atom:id4 $atom:id9 + $dihedral:id62 @dihedral:type62_unk_85ed8 $atom:id26 $atom:id9 $atom:id4 $atom:id3 + $dihedral:id63 @dihedral:type63_unk_85ed8 $atom:id15 $atom:id3 $atom:id4 $atom:id9 + $dihedral:id64 @dihedral:type64_unk_85ed8 $atom:id8 $atom:id9 $atom:id4 $atom:id6 + $dihedral:id65 @dihedral:type65_unk_85ed8 $atom:id8 $atom:id9 $atom:id4 $atom:id5 + $dihedral:id66 @dihedral:type66_unk_85ed8 $atom:id26 $atom:id9 $atom:id4 $atom:id6 + $dihedral:id67 @dihedral:type67_unk_85ed8 $atom:id25 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id68 @dihedral:type68_unk_85ed8 $atom:id13 $atom:id2 $atom:id1 $atom:id10 + $dihedral:id69 @dihedral:type69_unk_85ed8 $atom:id23 $atom:id7 $atom:id6 $atom:id21 + $dihedral:id70 @dihedral:type70_unk_85ed8 $atom:id9 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id71 @dihedral:type71_unk_85ed8 $atom:id27 $atom:id9 $atom:id4 $atom:id5 + $dihedral:id72 @dihedral:type72_unk_85ed8 $atom:id8 $atom:id9 $atom:id4 $atom:id3 + $dihedral:id73 @dihedral:type73_unk_85ed8 $atom:id15 $atom:id3 $atom:id4 $atom:id6 + $dihedral:id74 @dihedral:type74_unk_85ed8 $atom:id16 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id75 @dihedral:type75_unk_85ed8 $atom:id27 $atom:id9 $atom:id4 $atom:id3 + $dihedral:id76 @dihedral:type76_unk_85ed8 $atom:id14 $atom:id2 $atom:id1 $atom:id12 + $dihedral:id77 @dihedral:type77_unk_85ed8 $atom:id18 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id78 @dihedral:type78_unk_85ed8 $atom:id21 $atom:id6 $atom:id4 $atom:id5 + $dihedral:id79 @dihedral:type79_unk_85ed8 $atom:id7 $atom:id6 $atom:id4 $atom:id5 + $dihedral:id80 @dihedral:type80_unk_85ed8 $atom:id7 $atom:id8 $atom:id9 $atom:id4 + $dihedral:id81 @dihedral:type81_unk_85ed8 $atom:id15 $atom:id3 $atom:id2 $atom:id13 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_85ed8 $atom:id4 $atom:id3 $atom:id5 $atom:id6 + $improper:id2 @improper:type2_unk_85ed8 $atom:id4 $atom:id9 $atom:id3 $atom:id5 + $improper:id3 @improper:type3_unk_85ed8 $atom:id1 $atom:id2 $atom:id11 $atom:id10 + $improper:id4 @improper:type4_unk_85ed8 $atom:id1 $atom:id2 $atom:id12 $atom:id10 + $improper:id5 @improper:type5_unk_85ed8 $atom:id2 $atom:id1 $atom:id3 $atom:id13 + $improper:id6 @improper:type6_unk_85ed8 $atom:id2 $atom:id1 $atom:id3 $atom:id14 + $improper:id7 @improper:type7_unk_85ed8 $atom:id3 $atom:id2 $atom:id4 $atom:id15 + $improper:id8 @improper:type8_unk_85ed8 $atom:id3 $atom:id2 $atom:id4 $atom:id16 + $improper:id9 @improper:type9_unk_85ed8 $atom:id5 $atom:id17 $atom:id18 $atom:id4 + $improper:id10 @improper:type10_unk_85ed8 $atom:id5 $atom:id17 $atom:id19 $atom:id4 + $improper:id11 @improper:type11_unk_85ed8 $atom:id6 $atom:id4 $atom:id20 $atom:id7 + $improper:id12 @improper:type12_unk_85ed8 $atom:id6 $atom:id4 $atom:id21 $atom:id7 + $improper:id13 @improper:type13_unk_85ed8 $atom:id7 $atom:id8 $atom:id22 $atom:id6 + $improper:id14 @improper:type14_unk_85ed8 $atom:id7 $atom:id8 $atom:id23 $atom:id6 + $improper:id15 @improper:type15_unk_85ed8 $atom:id8 $atom:id9 $atom:id7 $atom:id24 + $improper:id16 @improper:type16_unk_85ed8 $atom:id8 $atom:id25 $atom:id9 $atom:id7 + $improper:id17 @improper:type17_unk_85ed8 $atom:id9 $atom:id26 $atom:id4 $atom:id8 + $improper:id18 @improper:type18_unk_85ed8 $atom:id9 $atom:id27 $atom:id4 $atom:id8 + } +} # end of "C8H18N+ inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C8H18N+.pdb b/electrolytes/ff/C8H18N+.pdb new file mode 100644 index 0000000..1277e63 --- /dev/null +++ b/electrolytes/ff/C8H18N+.pdb @@ -0,0 +1,57 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.523 1.000 0.000 +ATOM 3 C02 UNK 1 -1.060 1.000 1.432 +ATOM 4 N03 UNK 1 -2.601 0.935 1.518 +ATOM 5 C04 UNK 1 -3.235 2.105 0.780 +ATOM 6 C05 UNK 1 -3.023 0.985 3.002 +ATOM 7 C06 UNK 1 -2.980 -0.461 3.441 +ATOM 8 C07 UNK 1 -3.565 -1.199 2.258 +ATOM 9 C08 UNK 1 -3.151 -0.416 1.017 +ATOM 10 H09 UNK 1 1.378 1.001 -1.027 +ATOM 11 H0A UNK 1 1.393 0.112 0.506 +ATOM 12 H0B UNK 1 1.390 1.891 0.504 +ATOM 13 H0C UNK 1 -0.864 0.123 -0.559 +ATOM 14 H0D UNK 1 -0.862 1.887 -0.543 +ATOM 15 H0E UNK 1 -0.754 1.918 1.948 +ATOM 16 H0F UNK 1 -0.668 0.140 1.987 +ATOM 17 H0G UNK 1 -2.799 3.032 1.165 +ATOM 18 H0H UNK 1 -4.315 2.088 0.959 +ATOM 19 H0I UNK 1 -3.043 1.993 -0.290 +ATOM 20 H0J UNK 1 -4.047 1.375 3.049 +ATOM 21 H0K UNK 1 -2.347 1.643 3.556 +ATOM 22 H0M UNK 1 -3.553 -0.630 4.357 +ATOM 23 H0N UNK 1 -1.950 -0.783 3.628 +ATOM 24 H0O UNK 1 -4.658 -1.224 2.329 +ATOM 25 H0P UNK 1 -3.215 -2.235 2.213 +ATOM 26 H0Q UNK 1 -4.009 -0.225 0.364 +ATOM 27 H0R UNK 1 -2.374 -0.937 0.454 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 4 6 +CONECT 6 7 +CONECT 7 8 +CONECT 4 9 +CONECT 1 10 +CONECT 1 11 +CONECT 1 12 +CONECT 2 13 +CONECT 2 14 +CONECT 3 15 +CONECT 3 16 +CONECT 5 17 +CONECT 5 18 +CONECT 5 19 +CONECT 6 20 +CONECT 6 21 +CONECT 7 22 +CONECT 7 23 +CONECT 8 24 +CONECT 8 25 +CONECT 9 26 +CONECT 9 27 +CONECT 8 9 +END \ No newline at end of file diff --git a/electrolytes/ff/C8H18N+.xyz b/electrolytes/ff/C8H18N+.xyz new file mode 100644 index 0000000..9ca0a68 --- /dev/null +++ b/electrolytes/ff/C8H18N+.xyz @@ -0,0 +1,28 @@ + 27 /tmp/UNK.pdb MM2 parameters + 1 C 1.000000 1.000000 0.000000 800 2 10 11 12 + 2 C -0.523000 1.000000 0.000000 801 1 3 13 14 + 3 C -1.060000 1.000000 1.432000 802 2 4 15 16 + 4 N -2.601000 0.935000 1.518000 803 3 5 6 9 + 5 C -3.235000 2.105000 0.780000 804 4 17 18 19 + 6 C -3.023000 0.985000 3.002000 805 4 7 20 21 + 7 C -2.980000 -0.461000 3.441000 806 6 8 22 23 + 8 C -3.565000 -1.199000 2.258000 807 7 24 25 9 + 9 C -3.151000 -0.416000 1.017000 808 4 26 27 8 + 10 H 1.378000 1.001000 -1.027000 809 1 + 11 H 1.393000 0.112000 0.506000 810 1 + 12 H 1.390000 1.891000 0.504000 811 1 + 13 H -0.864000 0.123000 -0.559000 812 2 + 14 H -0.862000 1.887000 -0.543000 813 2 + 15 H -0.754000 1.918000 1.948000 814 3 + 16 H -0.668000 0.140000 1.987000 815 3 + 17 H -2.799000 3.032000 1.165000 816 5 + 18 H -4.315000 2.088000 0.959000 817 5 + 19 H -3.043000 1.993000 -0.290000 818 5 + 20 H -4.047000 1.375000 3.049000 819 6 + 21 H -2.347000 1.643000 3.556000 820 6 + 22 H -3.553000 -0.630000 4.357000 821 7 + 23 H -1.950000 -0.783000 3.628000 822 7 + 24 H -4.658000 -1.224000 2.329000 823 8 + 25 H -3.215000 -2.235000 2.213000 824 8 + 26 H -4.009000 -0.225000 0.364000 825 9 + 27 H -2.374000 -0.937000 0.454000 826 9 diff --git a/electrolytes/ff/C8H20NO+.lt b/electrolytes/ff/C8H20NO+.lt new file mode 100644 index 0000000..37ffe97 --- /dev/null +++ b/electrolytes/ff/C8H20NO+.lt @@ -0,0 +1,462 @@ +C8H20NO+ inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_fbb01 @atom:type1_c_unk_fbb01 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_fbb01 @atom:type2_c_unk_fbb01 0.066 3.5000000 + pair_coeff @atom:type3_n_unk_fbb01 @atom:type3_n_unk_fbb01 0.170 3.2500000 + pair_coeff @atom:type4_c_unk_fbb01 @atom:type4_c_unk_fbb01 0.066 3.5000000 + pair_coeff @atom:type5_c_unk_fbb01 @atom:type5_c_unk_fbb01 0.066 3.5000000 + pair_coeff @atom:type6_c_unk_fbb01 @atom:type6_c_unk_fbb01 0.066 3.5000000 + pair_coeff @atom:type7_c_unk_fbb01 @atom:type7_c_unk_fbb01 0.066 3.5000000 + pair_coeff @atom:type8_c_unk_fbb01 @atom:type8_c_unk_fbb01 0.066 3.5000000 + pair_coeff @atom:type9_o_unk_fbb01 @atom:type9_o_unk_fbb01 0.140 2.9000000 + pair_coeff @atom:type10_c_unk_fbb01 @atom:type10_c_unk_fbb01 0.066 3.5000000 + pair_coeff @atom:type11_h_unk_fbb01 @atom:type11_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_fbb01 @atom:type12_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_fbb01 @atom:type13_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_fbb01 @atom:type14_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_fbb01 @atom:type15_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_fbb01 @atom:type16_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_fbb01 @atom:type17_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_fbb01 @atom:type18_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type19_h_unk_fbb01 @atom:type19_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type20_h_unk_fbb01 @atom:type20_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type21_h_unk_fbb01 @atom:type21_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type22_h_unk_fbb01 @atom:type22_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type23_h_unk_fbb01 @atom:type23_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type24_h_unk_fbb01 @atom:type24_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type25_h_unk_fbb01 @atom:type25_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type26_h_unk_fbb01 @atom:type26_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type27_h_unk_fbb01 @atom:type27_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type28_h_unk_fbb01 @atom:type28_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type29_h_unk_fbb01 @atom:type29_h_unk_fbb01 0.030 2.5000000 + pair_coeff @atom:type30_h_unk_fbb01 @atom:type30_h_unk_fbb01 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_fbb01 268.0000 1.5290 + bond_coeff @bond:type2_unk_fbb01 367.0000 1.4710 + bond_coeff @bond:type3_unk_fbb01 367.0000 1.4710 + bond_coeff @bond:type4_unk_fbb01 367.0000 1.4710 + bond_coeff @bond:type5_unk_fbb01 268.0000 1.5290 + bond_coeff @bond:type6_unk_fbb01 367.0000 1.4710 + bond_coeff @bond:type7_unk_fbb01 268.0000 1.5290 + bond_coeff @bond:type8_unk_fbb01 320.0000 1.4100 + bond_coeff @bond:type9_unk_fbb01 320.0000 1.4100 + bond_coeff @bond:type10_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type11_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type12_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type13_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type14_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type15_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type16_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type17_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type18_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type19_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type20_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type21_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type22_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type23_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type24_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type25_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type26_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type27_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type28_unk_fbb01 340.0000 1.0900 + bond_coeff @bond:type29_unk_fbb01 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_fbb01 80.000 111.200 + angle_coeff @angle:type2_unk_fbb01 50.000 113.000 + angle_coeff @angle:type3_unk_fbb01 50.000 113.000 + angle_coeff @angle:type4_unk_fbb01 80.000 111.200 + angle_coeff @angle:type5_unk_fbb01 50.000 113.000 + angle_coeff @angle:type6_unk_fbb01 80.000 111.200 + angle_coeff @angle:type7_unk_fbb01 50.000 109.500 + angle_coeff @angle:type8_unk_fbb01 60.000 109.500 + angle_coeff @angle:type9_unk_fbb01 37.500 110.700 + angle_coeff @angle:type10_unk_fbb01 37.500 110.700 + angle_coeff @angle:type11_unk_fbb01 37.500 110.700 + angle_coeff @angle:type12_unk_fbb01 37.500 110.700 + angle_coeff @angle:type13_unk_fbb01 37.500 110.700 + angle_coeff @angle:type14_unk_fbb01 35.000 109.500 + angle_coeff @angle:type15_unk_fbb01 35.000 109.500 + angle_coeff @angle:type16_unk_fbb01 35.000 109.500 + angle_coeff @angle:type17_unk_fbb01 35.000 109.500 + angle_coeff @angle:type18_unk_fbb01 35.000 109.500 + angle_coeff @angle:type19_unk_fbb01 37.500 110.700 + angle_coeff @angle:type20_unk_fbb01 37.500 110.700 + angle_coeff @angle:type21_unk_fbb01 37.500 110.700 + angle_coeff @angle:type22_unk_fbb01 35.000 109.500 + angle_coeff @angle:type23_unk_fbb01 35.000 109.500 + angle_coeff @angle:type24_unk_fbb01 37.500 110.700 + angle_coeff @angle:type25_unk_fbb01 37.500 110.700 + angle_coeff @angle:type26_unk_fbb01 35.000 109.500 + angle_coeff @angle:type27_unk_fbb01 35.000 109.500 + angle_coeff @angle:type28_unk_fbb01 35.000 109.500 + angle_coeff @angle:type29_unk_fbb01 35.000 109.500 + angle_coeff @angle:type30_unk_fbb01 33.000 107.800 + angle_coeff @angle:type31_unk_fbb01 37.500 110.700 + angle_coeff @angle:type32_unk_fbb01 33.000 107.800 + angle_coeff @angle:type33_unk_fbb01 35.000 109.500 + angle_coeff @angle:type34_unk_fbb01 33.000 107.800 + angle_coeff @angle:type35_unk_fbb01 50.000 113.000 + angle_coeff @angle:type36_unk_fbb01 33.000 107.800 + angle_coeff @angle:type37_unk_fbb01 33.000 107.800 + angle_coeff @angle:type38_unk_fbb01 50.000 113.000 + angle_coeff @angle:type39_unk_fbb01 33.000 107.800 + angle_coeff @angle:type40_unk_fbb01 50.000 113.000 + angle_coeff @angle:type41_unk_fbb01 33.000 107.800 + angle_coeff @angle:type42_unk_fbb01 33.000 107.800 + angle_coeff @angle:type43_unk_fbb01 37.500 110.700 + angle_coeff @angle:type44_unk_fbb01 33.000 107.800 + angle_coeff @angle:type45_unk_fbb01 33.000 107.800 + angle_coeff @angle:type46_unk_fbb01 37.500 110.700 + angle_coeff @angle:type47_unk_fbb01 33.000 107.800 + angle_coeff @angle:type48_unk_fbb01 33.000 107.800 + angle_coeff @angle:type49_unk_fbb01 35.000 109.500 + angle_coeff @angle:type50_unk_fbb01 37.500 110.700 + angle_coeff @angle:type51_unk_fbb01 33.000 107.800 + angle_coeff @angle:type52_unk_fbb01 33.000 107.800 + angle_coeff @angle:type53_unk_fbb01 33.000 107.800 + angle_coeff @angle:type54_unk_fbb01 33.000 107.800 + angle_coeff @angle:type55_unk_fbb01 35.000 109.500 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_fbb01 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type2_unk_fbb01 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type3_unk_fbb01 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type4_unk_fbb01 opls 8.000 0.000 0.000 0.000 + dihedral_coeff @dihedral:type5_unk_fbb01 opls 0.650 -0.250 0.670 0.000 + dihedral_coeff @dihedral:type6_unk_fbb01 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type7_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type8_unk_fbb01 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type9_unk_fbb01 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type10_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type11_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type12_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type13_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type14_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type15_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type16_unk_fbb01 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type17_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type18_unk_fbb01 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type19_unk_fbb01 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type20_unk_fbb01 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type21_unk_fbb01 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type22_unk_fbb01 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type23_unk_fbb01 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type24_unk_fbb01 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type25_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type26_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type27_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type28_unk_fbb01 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type29_unk_fbb01 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type30_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type31_unk_fbb01 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type32_unk_fbb01 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type33_unk_fbb01 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type34_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type35_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type36_unk_fbb01 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type37_unk_fbb01 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type38_unk_fbb01 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type39_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type40_unk_fbb01 opls 0.000 0.000 0.468 0.000 + dihedral_coeff @dihedral:type41_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type42_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type43_unk_fbb01 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type44_unk_fbb01 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type45_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type46_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type47_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type48_unk_fbb01 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type49_unk_fbb01 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type50_unk_fbb01 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type51_unk_fbb01 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type52_unk_fbb01 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type53_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type54_unk_fbb01 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type55_unk_fbb01 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type56_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type57_unk_fbb01 opls 0.000 0.000 0.760 0.000 + dihedral_coeff @dihedral:type58_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type59_unk_fbb01 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type60_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type61_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type62_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type63_unk_fbb01 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type64_unk_fbb01 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type65_unk_fbb01 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type66_unk_fbb01 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type67_unk_fbb01 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type68_unk_fbb01 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type69_unk_fbb01 opls 1.438 -0.124 0.264 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type2_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type3_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type4_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type5_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type6_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type7_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type8_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type9_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type10_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type11_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type12_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type13_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type14_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type15_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type16_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type17_unk_fbb01 0.000 -1 2 + improper_coeff @improper:type18_unk_fbb01 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_fbb01 12.011 + @atom:type2_c_unk_fbb01 12.011 + @atom:type3_n_unk_fbb01 14.007 + @atom:type4_c_unk_fbb01 12.011 + @atom:type5_c_unk_fbb01 12.011 + @atom:type6_c_unk_fbb01 12.011 + @atom:type7_c_unk_fbb01 12.011 + @atom:type8_c_unk_fbb01 12.011 + @atom:type9_o_unk_fbb01 15.999 + @atom:type10_c_unk_fbb01 12.011 + @atom:type11_h_unk_fbb01 1.008 + @atom:type12_h_unk_fbb01 1.008 + @atom:type13_h_unk_fbb01 1.008 + @atom:type14_h_unk_fbb01 1.008 + @atom:type15_h_unk_fbb01 1.008 + @atom:type16_h_unk_fbb01 1.008 + @atom:type17_h_unk_fbb01 1.008 + @atom:type18_h_unk_fbb01 1.008 + @atom:type19_h_unk_fbb01 1.008 + @atom:type20_h_unk_fbb01 1.008 + @atom:type21_h_unk_fbb01 1.008 + @atom:type22_h_unk_fbb01 1.008 + @atom:type23_h_unk_fbb01 1.008 + @atom:type24_h_unk_fbb01 1.008 + @atom:type25_h_unk_fbb01 1.008 + @atom:type26_h_unk_fbb01 1.008 + @atom:type27_h_unk_fbb01 1.008 + @atom:type28_h_unk_fbb01 1.008 + @atom:type29_h_unk_fbb01 1.008 + @atom:type30_h_unk_fbb01 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_fbb01 -0.24560000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_fbb01 -0.08430000 -0.519 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_n_unk_fbb01 -0.06860000 -1.158 1.00000 1.40430 + $atom:id4 $mol:m1 @atom:type4_c_unk_fbb01 -0.14840000 -0.767 -0.27004 2.17513 + $atom:id5 $mol:m1 @atom:type5_c_unk_fbb01 -0.08010000 -0.692 2.19785 2.27368 + $atom:id6 $mol:m1 @atom:type6_c_unk_fbb01 -0.24530000 -1.121 3.55697 1.74692 + $atom:id7 $mol:m1 @atom:type7_c_unk_fbb01 -0.09330000 -2.713 1.04189 1.26164 + $atom:id8 $mol:m1 @atom:type8_c_unk_fbb01 -0.00600000 -3.317 -0.15459 0.50527 + $atom:id9 $mol:m1 @atom:type9_o_unk_fbb01 -0.32060000 -4.733 0.00396 0.44293 + $atom:id10 $mol:m1 @atom:type10_c_unk_fbb01 -0.05050000 -5.340 -1.03653 -0.32308 + $atom:id11 $mol:m1 @atom:type11_h_unk_fbb01 0.11270000 1.357 0.89519 -1.03149 + $atom:id12 $mol:m1 @atom:type12_h_unk_fbb01 0.11270000 1.416 0.16178 0.56504 + $atom:id13 $mol:m1 @atom:type13_h_unk_fbb01 0.11270000 1.412 1.93368 0.38942 + $atom:id14 $mol:m1 @atom:type14_h_unk_fbb01 0.13260000 -0.856 0.09152 -0.50692 + $atom:id15 $mol:m1 @atom:type15_h_unk_fbb01 0.13260000 -0.910 1.86566 -0.54428 + $atom:id16 $mol:m1 @atom:type16_h_unk_fbb01 0.13280000 0.296 -0.21887 2.42463 + $atom:id17 $mol:m1 @atom:type17_h_unk_fbb01 0.13280000 -0.964 -1.14122 1.54702 + $atom:id18 $mol:m1 @atom:type18_h_unk_fbb01 0.13280000 -1.359 -0.30865 3.09505 + $atom:id19 $mol:m1 @atom:type19_h_unk_fbb01 0.13260000 0.399 2.14076 2.34770 + $atom:id20 $mol:m1 @atom:type20_h_unk_fbb01 0.13260000 -1.105 2.04405 3.27733 + $atom:id21 $mol:m1 @atom:type21_h_unk_fbb01 0.11380000 -0.876 3.70092 0.69272 + $atom:id22 $mol:m1 @atom:type22_h_unk_fbb01 0.11380000 -0.608 4.34276 2.31314 + $atom:id23 $mol:m1 @atom:type23_h_unk_fbb01 0.11380000 -2.194 3.71753 1.88579 + $atom:id24 $mol:m1 @atom:type24_h_unk_fbb01 0.14410000 -2.970 1.96682 0.73188 + $atom:id25 $mol:m1 @atom:type25_h_unk_fbb01 0.14410000 -3.131 1.10671 2.27297 + $atom:id26 $mol:m1 @atom:type26_h_unk_fbb01 0.08370000 -3.095 -1.09317 1.01545 + $atom:id27 $mol:m1 @atom:type27_h_unk_fbb01 0.08370000 -2.936 -0.19824 -0.52004 + $atom:id28 $mol:m1 @atom:type28_h_unk_fbb01 0.09280000 -6.420 -0.87184 -0.33979 + $atom:id29 $mol:m1 @atom:type29_h_unk_fbb01 0.09280000 -5.139 -2.01128 0.13642 + $atom:id30 $mol:m1 @atom:type30_h_unk_fbb01 0.09280000 -4.965 -1.02105 -1.35054 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_fbb01 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_fbb01 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_fbb01 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_fbb01 $atom:id5 $atom:id3 + $bond:id5 @bond:type5_unk_fbb01 $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_fbb01 $atom:id7 $atom:id3 + $bond:id7 @bond:type7_unk_fbb01 $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_fbb01 $atom:id9 $atom:id8 + $bond:id9 @bond:type9_unk_fbb01 $atom:id10 $atom:id9 + $bond:id10 @bond:type10_unk_fbb01 $atom:id11 $atom:id1 + $bond:id11 @bond:type11_unk_fbb01 $atom:id12 $atom:id1 + $bond:id12 @bond:type12_unk_fbb01 $atom:id13 $atom:id1 + $bond:id13 @bond:type13_unk_fbb01 $atom:id14 $atom:id2 + $bond:id14 @bond:type14_unk_fbb01 $atom:id15 $atom:id2 + $bond:id15 @bond:type15_unk_fbb01 $atom:id16 $atom:id4 + $bond:id16 @bond:type16_unk_fbb01 $atom:id17 $atom:id4 + $bond:id17 @bond:type17_unk_fbb01 $atom:id18 $atom:id4 + $bond:id18 @bond:type18_unk_fbb01 $atom:id19 $atom:id5 + $bond:id19 @bond:type19_unk_fbb01 $atom:id20 $atom:id5 + $bond:id20 @bond:type20_unk_fbb01 $atom:id21 $atom:id6 + $bond:id21 @bond:type21_unk_fbb01 $atom:id22 $atom:id6 + $bond:id22 @bond:type22_unk_fbb01 $atom:id23 $atom:id6 + $bond:id23 @bond:type23_unk_fbb01 $atom:id24 $atom:id7 + $bond:id24 @bond:type24_unk_fbb01 $atom:id25 $atom:id7 + $bond:id25 @bond:type25_unk_fbb01 $atom:id26 $atom:id8 + $bond:id26 @bond:type26_unk_fbb01 $atom:id27 $atom:id8 + $bond:id27 @bond:type27_unk_fbb01 $atom:id28 $atom:id10 + $bond:id28 @bond:type28_unk_fbb01 $atom:id29 $atom:id10 + $bond:id29 @bond:type29_unk_fbb01 $atom:id30 $atom:id10 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_fbb01 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_fbb01 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_fbb01 $atom:id2 $atom:id3 $atom:id5 + $angle:id4 @angle:type4_unk_fbb01 $atom:id3 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_fbb01 $atom:id2 $atom:id3 $atom:id7 + $angle:id6 @angle:type6_unk_fbb01 $atom:id3 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_fbb01 $atom:id7 $atom:id8 $atom:id9 + $angle:id8 @angle:type8_unk_fbb01 $atom:id8 $atom:id9 $atom:id10 + $angle:id9 @angle:type9_unk_fbb01 $atom:id2 $atom:id1 $atom:id11 + $angle:id10 @angle:type10_unk_fbb01 $atom:id2 $atom:id1 $atom:id12 + $angle:id11 @angle:type11_unk_fbb01 $atom:id2 $atom:id1 $atom:id13 + $angle:id12 @angle:type12_unk_fbb01 $atom:id1 $atom:id2 $atom:id14 + $angle:id13 @angle:type13_unk_fbb01 $atom:id1 $atom:id2 $atom:id15 + $angle:id14 @angle:type14_unk_fbb01 $atom:id3 $atom:id4 $atom:id16 + $angle:id15 @angle:type15_unk_fbb01 $atom:id3 $atom:id4 $atom:id17 + $angle:id16 @angle:type16_unk_fbb01 $atom:id3 $atom:id4 $atom:id18 + $angle:id17 @angle:type17_unk_fbb01 $atom:id3 $atom:id5 $atom:id19 + $angle:id18 @angle:type18_unk_fbb01 $atom:id3 $atom:id5 $atom:id20 + $angle:id19 @angle:type19_unk_fbb01 $atom:id5 $atom:id6 $atom:id21 + $angle:id20 @angle:type20_unk_fbb01 $atom:id5 $atom:id6 $atom:id22 + $angle:id21 @angle:type21_unk_fbb01 $atom:id5 $atom:id6 $atom:id23 + $angle:id22 @angle:type22_unk_fbb01 $atom:id3 $atom:id7 $atom:id24 + $angle:id23 @angle:type23_unk_fbb01 $atom:id3 $atom:id7 $atom:id25 + $angle:id24 @angle:type24_unk_fbb01 $atom:id7 $atom:id8 $atom:id26 + $angle:id25 @angle:type25_unk_fbb01 $atom:id7 $atom:id8 $atom:id27 + $angle:id26 @angle:type26_unk_fbb01 $atom:id9 $atom:id10 $atom:id28 + $angle:id27 @angle:type27_unk_fbb01 $atom:id9 $atom:id10 $atom:id29 + $angle:id28 @angle:type28_unk_fbb01 $atom:id9 $atom:id10 $atom:id30 + $angle:id29 @angle:type29_unk_fbb01 $atom:id3 $atom:id2 $atom:id14 + $angle:id30 @angle:type30_unk_fbb01 $atom:id11 $atom:id1 $atom:id13 + $angle:id31 @angle:type31_unk_fbb01 $atom:id6 $atom:id5 $atom:id19 + $angle:id32 @angle:type32_unk_fbb01 $atom:id21 $atom:id6 $atom:id22 + $angle:id33 @angle:type33_unk_fbb01 $atom:id3 $atom:id2 $atom:id15 + $angle:id34 @angle:type34_unk_fbb01 $atom:id29 $atom:id10 $atom:id30 + $angle:id35 @angle:type35_unk_fbb01 $atom:id5 $atom:id3 $atom:id7 + $angle:id36 @angle:type36_unk_fbb01 $atom:id17 $atom:id4 $atom:id18 + $angle:id37 @angle:type37_unk_fbb01 $atom:id24 $atom:id7 $atom:id25 + $angle:id38 @angle:type38_unk_fbb01 $atom:id4 $atom:id3 $atom:id7 + $angle:id39 @angle:type39_unk_fbb01 $atom:id28 $atom:id10 $atom:id29 + $angle:id40 @angle:type40_unk_fbb01 $atom:id4 $atom:id3 $atom:id5 + $angle:id41 @angle:type41_unk_fbb01 $atom:id21 $atom:id6 $atom:id23 + $angle:id42 @angle:type42_unk_fbb01 $atom:id19 $atom:id5 $atom:id20 + $angle:id43 @angle:type43_unk_fbb01 $atom:id8 $atom:id7 $atom:id25 + $angle:id44 @angle:type44_unk_fbb01 $atom:id11 $atom:id1 $atom:id12 + $angle:id45 @angle:type45_unk_fbb01 $atom:id12 $atom:id1 $atom:id13 + $angle:id46 @angle:type46_unk_fbb01 $atom:id6 $atom:id5 $atom:id20 + $angle:id47 @angle:type47_unk_fbb01 $atom:id16 $atom:id4 $atom:id17 + $angle:id48 @angle:type48_unk_fbb01 $atom:id14 $atom:id2 $atom:id15 + $angle:id49 @angle:type49_unk_fbb01 $atom:id9 $atom:id8 $atom:id26 + $angle:id50 @angle:type50_unk_fbb01 $atom:id8 $atom:id7 $atom:id24 + $angle:id51 @angle:type51_unk_fbb01 $atom:id26 $atom:id8 $atom:id27 + $angle:id52 @angle:type52_unk_fbb01 $atom:id28 $atom:id10 $atom:id30 + $angle:id53 @angle:type53_unk_fbb01 $atom:id22 $atom:id6 $atom:id23 + $angle:id54 @angle:type54_unk_fbb01 $atom:id16 $atom:id4 $atom:id18 + $angle:id55 @angle:type55_unk_fbb01 $atom:id9 $atom:id8 $atom:id27 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_fbb01 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_fbb01 $atom:id6 $atom:id5 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_fbb01 $atom:id8 $atom:id7 $atom:id3 $atom:id2 + $dihedral:id4 @dihedral:type4_unk_fbb01 $atom:id9 $atom:id8 $atom:id7 $atom:id3 + $dihedral:id5 @dihedral:type5_unk_fbb01 $atom:id10 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id6 @dihedral:type6_unk_fbb01 $atom:id11 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id7 @dihedral:type7_unk_fbb01 $atom:id16 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id8 @dihedral:type8_unk_fbb01 $atom:id21 $atom:id6 $atom:id5 $atom:id3 + $dihedral:id9 @dihedral:type9_unk_fbb01 $atom:id28 $atom:id10 $atom:id9 $atom:id8 + $dihedral:id10 @dihedral:type10_unk_fbb01 $atom:id15 $atom:id2 $atom:id3 $atom:id7 + $dihedral:id11 @dihedral:type11_unk_fbb01 $atom:id15 $atom:id2 $atom:id3 $atom:id5 + $dihedral:id12 @dihedral:type12_unk_fbb01 $atom:id14 $atom:id2 $atom:id3 $atom:id5 + $dihedral:id13 @dihedral:type13_unk_fbb01 $atom:id15 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id14 @dihedral:type14_unk_fbb01 $atom:id25 $atom:id7 $atom:id3 $atom:id5 + $dihedral:id15 @dihedral:type15_unk_fbb01 $atom:id17 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id16 @dihedral:type16_unk_fbb01 $atom:id12 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id17 @dihedral:type17_unk_fbb01 $atom:id18 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id18 @dihedral:type18_unk_fbb01 $atom:id14 $atom:id2 $atom:id1 $atom:id13 + $dihedral:id19 @dihedral:type19_unk_fbb01 $atom:id5 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id20 @dihedral:type20_unk_fbb01 $atom:id21 $atom:id6 $atom:id5 $atom:id19 + $dihedral:id21 @dihedral:type21_unk_fbb01 $atom:id21 $atom:id6 $atom:id5 $atom:id20 + $dihedral:id22 @dihedral:type22_unk_fbb01 $atom:id22 $atom:id6 $atom:id5 $atom:id19 + $dihedral:id23 @dihedral:type23_unk_fbb01 $atom:id27 $atom:id8 $atom:id7 $atom:id3 + $dihedral:id24 @dihedral:type24_unk_fbb01 $atom:id22 $atom:id6 $atom:id5 $atom:id20 + $dihedral:id25 @dihedral:type25_unk_fbb01 $atom:id18 $atom:id4 $atom:id3 $atom:id5 + $dihedral:id26 @dihedral:type26_unk_fbb01 $atom:id19 $atom:id5 $atom:id3 $atom:id4 + $dihedral:id27 @dihedral:type27_unk_fbb01 $atom:id16 $atom:id4 $atom:id3 $atom:id7 + $dihedral:id28 @dihedral:type28_unk_fbb01 $atom:id7 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id29 @dihedral:type29_unk_fbb01 $atom:id15 $atom:id2 $atom:id1 $atom:id12 + $dihedral:id30 @dihedral:type30_unk_fbb01 $atom:id25 $atom:id7 $atom:id3 $atom:id4 + $dihedral:id31 @dihedral:type31_unk_fbb01 $atom:id6 $atom:id5 $atom:id3 $atom:id4 + $dihedral:id32 @dihedral:type32_unk_fbb01 $atom:id23 $atom:id6 $atom:id5 $atom:id3 + $dihedral:id33 @dihedral:type33_unk_fbb01 $atom:id22 $atom:id6 $atom:id5 $atom:id3 + $dihedral:id34 @dihedral:type34_unk_fbb01 $atom:id20 $atom:id5 $atom:id3 $atom:id4 + $dihedral:id35 @dihedral:type35_unk_fbb01 $atom:id25 $atom:id7 $atom:id3 $atom:id2 + $dihedral:id36 @dihedral:type36_unk_fbb01 $atom:id25 $atom:id7 $atom:id8 $atom:id9 + $dihedral:id37 @dihedral:type37_unk_fbb01 $atom:id29 $atom:id10 $atom:id9 $atom:id8 + $dihedral:id38 @dihedral:type38_unk_fbb01 $atom:id23 $atom:id6 $atom:id5 $atom:id20 + $dihedral:id39 @dihedral:type39_unk_fbb01 $atom:id18 $atom:id4 $atom:id3 $atom:id7 + $dihedral:id40 @dihedral:type40_unk_fbb01 $atom:id24 $atom:id7 $atom:id8 $atom:id9 + $dihedral:id41 @dihedral:type41_unk_fbb01 $atom:id19 $atom:id5 $atom:id3 $atom:id2 + $dihedral:id42 @dihedral:type42_unk_fbb01 $atom:id14 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id43 @dihedral:type43_unk_fbb01 $atom:id27 $atom:id8 $atom:id7 $atom:id25 + $dihedral:id44 @dihedral:type44_unk_fbb01 $atom:id30 $atom:id10 $atom:id9 $atom:id8 + $dihedral:id45 @dihedral:type45_unk_fbb01 $atom:id17 $atom:id4 $atom:id3 $atom:id5 + $dihedral:id46 @dihedral:type46_unk_fbb01 $atom:id20 $atom:id5 $atom:id3 $atom:id2 + $dihedral:id47 @dihedral:type47_unk_fbb01 $atom:id17 $atom:id4 $atom:id3 $atom:id7 + $dihedral:id48 @dihedral:type48_unk_fbb01 $atom:id27 $atom:id8 $atom:id7 $atom:id24 + $dihedral:id49 @dihedral:type49_unk_fbb01 $atom:id23 $atom:id6 $atom:id5 $atom:id19 + $dihedral:id50 @dihedral:type50_unk_fbb01 $atom:id26 $atom:id8 $atom:id7 $atom:id3 + $dihedral:id51 @dihedral:type51_unk_fbb01 $atom:id13 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id52 @dihedral:type52_unk_fbb01 $atom:id8 $atom:id7 $atom:id3 $atom:id5 + $dihedral:id53 @dihedral:type53_unk_fbb01 $atom:id20 $atom:id5 $atom:id3 $atom:id7 + $dihedral:id54 @dihedral:type54_unk_fbb01 $atom:id26 $atom:id8 $atom:id7 $atom:id24 + $dihedral:id55 @dihedral:type55_unk_fbb01 $atom:id27 $atom:id8 $atom:id9 $atom:id10 + $dihedral:id56 @dihedral:type56_unk_fbb01 $atom:id24 $atom:id7 $atom:id3 $atom:id2 + $dihedral:id57 @dihedral:type57_unk_fbb01 $atom:id26 $atom:id8 $atom:id9 $atom:id10 + $dihedral:id58 @dihedral:type58_unk_fbb01 $atom:id19 $atom:id5 $atom:id3 $atom:id7 + $dihedral:id59 @dihedral:type59_unk_fbb01 $atom:id7 $atom:id3 $atom:id5 $atom:id6 + $dihedral:id60 @dihedral:type60_unk_fbb01 $atom:id24 $atom:id7 $atom:id3 $atom:id5 + $dihedral:id61 @dihedral:type61_unk_fbb01 $atom:id14 $atom:id2 $atom:id3 $atom:id7 + $dihedral:id62 @dihedral:type62_unk_fbb01 $atom:id16 $atom:id4 $atom:id3 $atom:id5 + $dihedral:id63 @dihedral:type63_unk_fbb01 $atom:id15 $atom:id2 $atom:id1 $atom:id11 + $dihedral:id64 @dihedral:type64_unk_fbb01 $atom:id14 $atom:id2 $atom:id1 $atom:id12 + $dihedral:id65 @dihedral:type65_unk_fbb01 $atom:id14 $atom:id2 $atom:id1 $atom:id11 + $dihedral:id66 @dihedral:type66_unk_fbb01 $atom:id24 $atom:id7 $atom:id3 $atom:id4 + $dihedral:id67 @dihedral:type67_unk_fbb01 $atom:id26 $atom:id8 $atom:id7 $atom:id25 + $dihedral:id68 @dihedral:type68_unk_fbb01 $atom:id15 $atom:id2 $atom:id1 $atom:id13 + $dihedral:id69 @dihedral:type69_unk_fbb01 $atom:id8 $atom:id7 $atom:id3 $atom:id4 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_fbb01 $atom:id3 $atom:id2 $atom:id4 $atom:id5 + $improper:id2 @improper:type2_unk_fbb01 $atom:id3 $atom:id2 $atom:id4 $atom:id7 + $improper:id3 @improper:type3_unk_fbb01 $atom:id1 $atom:id2 $atom:id11 $atom:id12 + $improper:id4 @improper:type4_unk_fbb01 $atom:id1 $atom:id2 $atom:id11 $atom:id13 + $improper:id5 @improper:type5_unk_fbb01 $atom:id2 $atom:id1 $atom:id3 $atom:id14 + $improper:id6 @improper:type6_unk_fbb01 $atom:id2 $atom:id1 $atom:id3 $atom:id15 + $improper:id7 @improper:type7_unk_fbb01 $atom:id4 $atom:id17 $atom:id3 $atom:id16 + $improper:id8 @improper:type8_unk_fbb01 $atom:id4 $atom:id18 $atom:id3 $atom:id16 + $improper:id9 @improper:type9_unk_fbb01 $atom:id5 $atom:id19 $atom:id3 $atom:id6 + $improper:id10 @improper:type10_unk_fbb01 $atom:id5 $atom:id3 $atom:id20 $atom:id6 + $improper:id11 @improper:type11_unk_fbb01 $atom:id6 $atom:id21 $atom:id5 $atom:id22 + $improper:id12 @improper:type12_unk_fbb01 $atom:id6 $atom:id21 $atom:id5 $atom:id23 + $improper:id13 @improper:type13_unk_fbb01 $atom:id7 $atom:id3 $atom:id8 $atom:id24 + $improper:id14 @improper:type14_unk_fbb01 $atom:id7 $atom:id25 $atom:id3 $atom:id8 + $improper:id15 @improper:type15_unk_fbb01 $atom:id8 $atom:id9 $atom:id26 $atom:id7 + $improper:id16 @improper:type16_unk_fbb01 $atom:id8 $atom:id9 $atom:id27 $atom:id7 + $improper:id17 @improper:type17_unk_fbb01 $atom:id10 $atom:id9 $atom:id28 $atom:id29 + $improper:id18 @improper:type18_unk_fbb01 $atom:id10 $atom:id9 $atom:id28 $atom:id30 + } +} # end of "C8H20NO+ inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C8H20NO+.pdb b/electrolytes/ff/C8H20NO+.pdb new file mode 100644 index 0000000..d151766 --- /dev/null +++ b/electrolytes/ff/C8H20NO+.pdb @@ -0,0 +1,62 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.519 1.000 0.000 +ATOM 3 N02 UNK 1 -1.158 1.000 1.404 +ATOM 4 C03 UNK 1 -0.767 -0.270 2.175 +ATOM 5 C04 UNK 1 -0.692 2.198 2.274 +ATOM 6 C05 UNK 1 -1.121 3.557 1.747 +ATOM 7 C06 UNK 1 -2.714 1.042 1.262 +ATOM 8 C07 UNK 1 -3.317 -0.155 0.505 +ATOM 9 O08 UNK 1 -4.733 0.004 0.443 +ATOM 10 C09 UNK 1 -5.340 -1.037 -0.323 +ATOM 11 H0A UNK 1 1.357 0.895 -1.031 +ATOM 12 H0B UNK 1 1.416 0.162 0.565 +ATOM 13 H0C UNK 1 1.412 1.934 0.389 +ATOM 14 H0D UNK 1 -0.856 0.092 -0.507 +ATOM 15 H0E UNK 1 -0.910 1.866 -0.544 +ATOM 16 H0F UNK 1 0.296 -0.219 2.425 +ATOM 17 H0G UNK 1 -0.964 -1.141 1.547 +ATOM 18 H0H UNK 1 -1.359 -0.309 3.095 +ATOM 19 H0I UNK 1 0.399 2.141 2.348 +ATOM 20 H0J UNK 1 -1.105 2.044 3.277 +ATOM 21 H0K UNK 1 -0.876 3.701 0.693 +ATOM 22 H0M UNK 1 -0.608 4.343 2.313 +ATOM 23 H0N UNK 1 -2.194 3.718 1.886 +ATOM 24 H0O UNK 1 -2.970 1.967 0.732 +ATOM 25 H0P UNK 1 -3.131 1.107 2.273 +ATOM 26 H0Q UNK 1 -3.095 -1.093 1.015 +ATOM 27 H0R UNK 1 -2.936 -0.198 -0.520 +ATOM 28 H0S UNK 1 -6.420 -0.872 -0.340 +ATOM 29 H0T UNK 1 -5.139 -2.011 0.136 +ATOM 30 H0U UNK 1 -4.965 -1.021 -1.351 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 3 5 +CONECT 5 6 +CONECT 3 7 +CONECT 7 8 +CONECT 8 9 +CONECT 9 10 +CONECT 1 11 +CONECT 1 12 +CONECT 1 13 +CONECT 2 14 +CONECT 2 15 +CONECT 4 16 +CONECT 4 17 +CONECT 4 18 +CONECT 5 19 +CONECT 5 20 +CONECT 6 21 +CONECT 6 22 +CONECT 6 23 +CONECT 7 24 +CONECT 7 25 +CONECT 8 26 +CONECT 8 27 +CONECT 10 28 +CONECT 10 29 +CONECT 10 30 +END \ No newline at end of file diff --git a/electrolytes/ff/C9H18NO+.lt b/electrolytes/ff/C9H18NO+.lt new file mode 100644 index 0000000..c3a916f --- /dev/null +++ b/electrolytes/ff/C9H18NO+.lt @@ -0,0 +1,495 @@ +C9H18NO+ inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_95701 @atom:type1_c_unk_95701 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_95701 @atom:type2_c_unk_95701 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_95701 @atom:type3_c_unk_95701 0.066 3.5000000 + pair_coeff @atom:type4_c_unk_95701 @atom:type4_c_unk_95701 0.066 3.5000000 + pair_coeff @atom:type5_c_unk_95701 @atom:type5_c_unk_95701 0.066 3.5000000 + pair_coeff @atom:type6_c_unk_95701 @atom:type6_c_unk_95701 0.066 3.5000000 + pair_coeff @atom:type7_n_unk_95701 @atom:type7_n_unk_95701 0.170 3.2500000 + pair_coeff @atom:type8_o_unk_95701 @atom:type8_o_unk_95701 0.170 2.9600000 + pair_coeff @atom:type9_c_unk_95701 @atom:type9_c_unk_95701 0.066 3.5000000 + pair_coeff @atom:type10_c_unk_95701 @atom:type10_c_unk_95701 0.066 3.5000000 + pair_coeff @atom:type11_c_unk_95701 @atom:type11_c_unk_95701 0.066 3.5000000 + pair_coeff @atom:type12_h_unk_95701 @atom:type12_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_95701 @atom:type13_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_95701 @atom:type14_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_95701 @atom:type15_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_95701 @atom:type16_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_95701 @atom:type17_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_95701 @atom:type18_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type19_h_unk_95701 @atom:type19_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type20_h_unk_95701 @atom:type20_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type21_h_unk_95701 @atom:type21_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type22_h_unk_95701 @atom:type22_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type23_h_unk_95701 @atom:type23_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type24_h_unk_95701 @atom:type24_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type25_h_unk_95701 @atom:type25_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type26_h_unk_95701 @atom:type26_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type27_h_unk_95701 @atom:type27_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type28_h_unk_95701 @atom:type28_h_unk_95701 0.030 2.5000000 + pair_coeff @atom:type29_h_unk_95701 @atom:type29_h_unk_95701 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_95701 268.0000 1.5290 + bond_coeff @bond:type2_unk_95701 268.0000 1.5290 + bond_coeff @bond:type3_unk_95701 268.0000 1.5290 + bond_coeff @bond:type4_unk_95701 268.0000 1.5290 + bond_coeff @bond:type5_unk_95701 268.0000 1.5290 + bond_coeff @bond:type6_unk_95701 337.0000 1.4490 + bond_coeff @bond:type7_unk_95701 500.0000 1.2700 + bond_coeff @bond:type8_unk_95701 268.0000 1.5290 + bond_coeff @bond:type9_unk_95701 268.0000 1.5290 + bond_coeff @bond:type10_unk_95701 268.0000 1.5290 + bond_coeff @bond:type11_unk_95701 340.0000 1.0900 + bond_coeff @bond:type12_unk_95701 340.0000 1.0900 + bond_coeff @bond:type13_unk_95701 340.0000 1.0900 + bond_coeff @bond:type14_unk_95701 340.0000 1.0900 + bond_coeff @bond:type15_unk_95701 340.0000 1.0900 + bond_coeff @bond:type16_unk_95701 340.0000 1.0900 + bond_coeff @bond:type17_unk_95701 340.0000 1.0900 + bond_coeff @bond:type18_unk_95701 340.0000 1.0900 + bond_coeff @bond:type19_unk_95701 340.0000 1.0900 + bond_coeff @bond:type20_unk_95701 340.0000 1.0900 + bond_coeff @bond:type21_unk_95701 340.0000 1.0900 + bond_coeff @bond:type22_unk_95701 340.0000 1.0900 + bond_coeff @bond:type23_unk_95701 340.0000 1.0900 + bond_coeff @bond:type24_unk_95701 340.0000 1.0900 + bond_coeff @bond:type25_unk_95701 340.0000 1.0900 + bond_coeff @bond:type26_unk_95701 340.0000 1.0900 + bond_coeff @bond:type27_unk_95701 340.0000 1.0900 + bond_coeff @bond:type28_unk_95701 340.0000 1.0900 + bond_coeff @bond:type29_unk_95701 337.0000 1.4490 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_95701 58.350 112.700 + angle_coeff @angle:type2_unk_95701 58.350 112.700 + angle_coeff @angle:type3_unk_95701 58.350 112.700 + angle_coeff @angle:type4_unk_95701 58.350 112.700 + angle_coeff @angle:type5_unk_95701 80.000 109.700 + angle_coeff @angle:type6_unk_95701 48.370 118.330 + angle_coeff @angle:type7_unk_95701 58.350 112.700 + angle_coeff @angle:type8_unk_95701 58.350 112.700 + angle_coeff @angle:type9_unk_95701 58.350 112.700 + angle_coeff @angle:type10_unk_95701 37.500 110.700 + angle_coeff @angle:type11_unk_95701 37.500 110.700 + angle_coeff @angle:type12_unk_95701 37.500 110.700 + angle_coeff @angle:type13_unk_95701 37.500 110.700 + angle_coeff @angle:type14_unk_95701 37.500 110.700 + angle_coeff @angle:type15_unk_95701 37.500 110.700 + angle_coeff @angle:type16_unk_95701 37.500 110.700 + angle_coeff @angle:type17_unk_95701 37.500 110.700 + angle_coeff @angle:type18_unk_95701 37.500 110.700 + angle_coeff @angle:type19_unk_95701 37.500 110.700 + angle_coeff @angle:type20_unk_95701 37.500 110.700 + angle_coeff @angle:type21_unk_95701 37.500 110.700 + angle_coeff @angle:type22_unk_95701 37.500 110.700 + angle_coeff @angle:type23_unk_95701 37.500 110.700 + angle_coeff @angle:type24_unk_95701 37.500 110.700 + angle_coeff @angle:type25_unk_95701 37.500 110.700 + angle_coeff @angle:type26_unk_95701 37.500 110.700 + angle_coeff @angle:type27_unk_95701 37.500 110.700 + angle_coeff @angle:type28_unk_95701 33.000 107.800 + angle_coeff @angle:type29_unk_95701 80.000 109.700 + angle_coeff @angle:type30_unk_95701 33.000 107.800 + angle_coeff @angle:type31_unk_95701 37.500 110.700 + angle_coeff @angle:type32_unk_95701 33.000 107.800 + angle_coeff @angle:type33_unk_95701 33.000 107.800 + angle_coeff @angle:type34_unk_95701 50.000 118.000 + angle_coeff @angle:type35_unk_95701 33.000 107.800 + angle_coeff @angle:type36_unk_95701 33.000 107.800 + angle_coeff @angle:type37_unk_95701 80.000 109.700 + angle_coeff @angle:type38_unk_95701 33.000 107.800 + angle_coeff @angle:type39_unk_95701 33.000 107.800 + angle_coeff @angle:type40_unk_95701 80.000 109.700 + angle_coeff @angle:type41_unk_95701 33.000 107.800 + angle_coeff @angle:type42_unk_95701 48.370 118.330 + angle_coeff @angle:type43_unk_95701 33.000 107.800 + angle_coeff @angle:type44_unk_95701 58.350 112.700 + angle_coeff @angle:type45_unk_95701 33.000 107.800 + angle_coeff @angle:type46_unk_95701 33.000 107.800 + angle_coeff @angle:type47_unk_95701 33.000 107.800 + angle_coeff @angle:type48_unk_95701 37.500 110.700 + angle_coeff @angle:type49_unk_95701 58.350 112.700 + angle_coeff @angle:type50_unk_95701 80.000 109.700 + angle_coeff @angle:type51_unk_95701 33.000 107.800 + angle_coeff @angle:type52_unk_95701 33.000 107.800 + angle_coeff @angle:type53_unk_95701 37.500 110.700 + angle_coeff @angle:type54_unk_95701 80.000 109.700 + angle_coeff @angle:type55_unk_95701 37.500 110.700 + angle_coeff @angle:type56_unk_95701 37.500 110.700 + angle_coeff @angle:type57_unk_95701 37.500 110.700 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_95701 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type2_unk_95701 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type3_unk_95701 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type4_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type5_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type6_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type7_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type8_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type9_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type12_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type13_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type15_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type16_unk_95701 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type17_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type18_unk_95701 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type19_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type20_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type21_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type22_unk_95701 opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type23_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type24_unk_95701 opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type25_unk_95701 opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type26_unk_95701 opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type27_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type28_unk_95701 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type29_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type30_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type31_unk_95701 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type32_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type33_unk_95701 opls 0.845 -0.962 0.713 0.000 + dihedral_coeff @dihedral:type34_unk_95701 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type35_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type36_unk_95701 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type37_unk_95701 opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type38_unk_95701 opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type39_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type40_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type41_unk_95701 opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type42_unk_95701 opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type43_unk_95701 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type44_unk_95701 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type45_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type46_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type47_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type48_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type49_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type50_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type51_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type52_unk_95701 opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type53_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type54_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type55_unk_95701 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type56_unk_95701 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type57_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type58_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type59_unk_95701 opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type60_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type61_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type62_unk_95701 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type63_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type64_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type65_unk_95701 opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type66_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type67_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type68_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type69_unk_95701 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type70_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type71_unk_95701 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type72_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type73_unk_95701 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type74_unk_95701 opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type75_unk_95701 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type76_unk_95701 opls 0.845 -0.962 0.713 0.000 + dihedral_coeff @dihedral:type77_unk_95701 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type78_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type79_unk_95701 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type80_unk_95701 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type81_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type82_unk_95701 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type83_unk_95701 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type84_unk_95701 opls 0.000 0.000 0.300 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_95701 0.000 -1 2 + improper_coeff @improper:type2_unk_95701 2.500 -1 2 + improper_coeff @improper:type3_unk_95701 0.000 -1 2 + improper_coeff @improper:type4_unk_95701 0.000 -1 2 + improper_coeff @improper:type5_unk_95701 0.000 -1 2 + improper_coeff @improper:type6_unk_95701 0.000 -1 2 + improper_coeff @improper:type7_unk_95701 0.000 -1 2 + improper_coeff @improper:type8_unk_95701 0.000 -1 2 + improper_coeff @improper:type9_unk_95701 0.000 -1 2 + improper_coeff @improper:type10_unk_95701 0.000 -1 2 + improper_coeff @improper:type11_unk_95701 0.000 -1 2 + improper_coeff @improper:type12_unk_95701 0.000 -1 2 + improper_coeff @improper:type13_unk_95701 0.000 -1 2 + improper_coeff @improper:type14_unk_95701 0.000 -1 2 + improper_coeff @improper:type15_unk_95701 0.000 -1 2 + improper_coeff @improper:type16_unk_95701 0.000 -1 2 + improper_coeff @improper:type17_unk_95701 0.000 -1 2 + improper_coeff @improper:type18_unk_95701 0.000 -1 2 + improper_coeff @improper:type19_unk_95701 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_95701 12.011 + @atom:type2_c_unk_95701 12.011 + @atom:type3_c_unk_95701 12.011 + @atom:type4_c_unk_95701 12.011 + @atom:type5_c_unk_95701 12.011 + @atom:type6_c_unk_95701 12.011 + @atom:type7_n_unk_95701 14.007 + @atom:type8_o_unk_95701 15.999 + @atom:type9_c_unk_95701 12.011 + @atom:type10_c_unk_95701 12.011 + @atom:type11_c_unk_95701 12.011 + @atom:type12_h_unk_95701 1.008 + @atom:type13_h_unk_95701 1.008 + @atom:type14_h_unk_95701 1.008 + @atom:type15_h_unk_95701 1.008 + @atom:type16_h_unk_95701 1.008 + @atom:type17_h_unk_95701 1.008 + @atom:type18_h_unk_95701 1.008 + @atom:type19_h_unk_95701 1.008 + @atom:type20_h_unk_95701 1.008 + @atom:type21_h_unk_95701 1.008 + @atom:type22_h_unk_95701 1.008 + @atom:type23_h_unk_95701 1.008 + @atom:type24_h_unk_95701 1.008 + @atom:type25_h_unk_95701 1.008 + @atom:type26_h_unk_95701 1.008 + @atom:type27_h_unk_95701 1.008 + @atom:type28_h_unk_95701 1.008 + @atom:type29_h_unk_95701 1.008 + } + write("Data Atoms") { +$atom:id1 $mol:m1 @atom:type1_c_unk_95701 -0.239089655172414 1.000 1.00000 0.00000 +$atom:id2 $mol:m1 @atom:type2_c_unk_95701 0.002410344827586 -0.553 1.00000 0.00000 +$atom:id3 $mol:m1 @atom:type3_c_unk_95701 -0.147389655172414 -1.074 1.00000 1.46119 +$atom:id4 $mol:m1 @atom:type4_c_unk_95701 -0.188989655172414 -0.922 2.34813 2.15709 +$atom:id5 $mol:m1 @atom:type5_c_unk_95701 -0.146789655172414 -1.553 3.46159 1.32810 +$atom:id6 $mol:m1 @atom:type6_c_unk_95701 0.000410344827586 -1.042 3.50488 -0.13623 +$atom:id7 $mol:m1 @atom:type7_n_unk_95701 0.258610344827586 -1.061 2.16420 -0.80195 +$atom:id8 $mol:m1 @atom:type8_o_unk_95701 -0.057989655172414 -2.395 1.88515 -1.15029 +$atom:id9 $mol:m1 @atom:type9_c_unk_95701 -0.238689655172414 0.397 4.08690 -0.17166 +$atom:id10 $mol:m1 @atom:type10_c_unk_95701 -0.228289655172414 -1.885 4.57478 -0.90866 +$atom:id11 $mol:m1 @atom:type11_c_unk_95701 -0.228089655172414 -0.910 -0.38335 -0.64071 +$atom:id12 $mol:m1 @atom:type12_h_unk_95701 0.115410344827586 1.437 1.72649 0.68352 +$atom:id13 $mol:m1 @atom:type13_h_unk_95701 0.115410344827586 1.395 1.18610 -1.00567 +$atom:id14 $mol:m1 @atom:type14_h_unk_95701 0.115410344827586 1.395 0.02959 0.32590 +$atom:id15 $mol:m1 @atom:type15_h_unk_95701 0.135810344827586 -0.550 0.23470 2.04834 +$atom:id16 $mol:m1 @atom:type16_h_unk_95701 0.135810344827586 -2.137 0.72235 1.47630 +$atom:id17 $mol:m1 @atom:type17_h_unk_95701 0.128510344827586 0.134 2.56351 2.34911 +$atom:id18 $mol:m1 @atom:type18_h_unk_95701 0.128510344827586 -1.410 2.30621 3.13831 +$atom:id19 $mol:m1 @atom:type19_h_unk_95701 0.135910344827586 -1.364 4.42293 1.82285 +$atom:id20 $mol:m1 @atom:type20_h_unk_95701 0.135910344827586 -2.642 3.32193 1.33841 +$atom:id21 $mol:m1 @atom:type21_h_unk_95701 0.115410344827586 1.062 3.65409 0.57423 +$atom:id22 $mol:m1 @atom:type22_h_unk_95701 0.115410344827586 0.393 5.16344 0.04136 +$atom:id23 $mol:m1 @atom:type23_h_unk_95701 0.115410344827586 0.851 3.95705 -1.16093 +$atom:id24 $mol:m1 @atom:type24_h_unk_95701 0.120110344827586 -2.960 4.36750 -0.87771 +$atom:id25 $mol:m1 @atom:type25_h_unk_95701 0.120110344827586 -1.576 4.63792 -1.95923 +$atom:id26 $mol:m1 @atom:type26_h_unk_95701 0.120110344827586 -1.757 5.57044 -0.46617 +$atom:id27 $mol:m1 @atom:type27_h_unk_95701 0.120210344827586 -0.426 -1.20485 -0.09781 +$atom:id28 $mol:m1 @atom:type28_h_unk_95701 0.120210344827586 -0.572 -0.43527 -1.68277 +$atom:id29 $mol:m1 @atom:type29_h_unk_95701 0.120210344827586 -1.985 -0.59619 -0.61343 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_95701 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_95701 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_95701 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_95701 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_95701 $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_95701 $atom:id7 $atom:id2 + $bond:id7 @bond:type7_unk_95701 $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_95701 $atom:id9 $atom:id6 + $bond:id9 @bond:type9_unk_95701 $atom:id10 $atom:id6 + $bond:id10 @bond:type10_unk_95701 $atom:id11 $atom:id2 + $bond:id11 @bond:type11_unk_95701 $atom:id12 $atom:id1 + $bond:id12 @bond:type12_unk_95701 $atom:id13 $atom:id1 + $bond:id13 @bond:type13_unk_95701 $atom:id14 $atom:id1 + $bond:id14 @bond:type14_unk_95701 $atom:id15 $atom:id3 + $bond:id15 @bond:type15_unk_95701 $atom:id16 $atom:id3 + $bond:id16 @bond:type16_unk_95701 $atom:id17 $atom:id4 + $bond:id17 @bond:type17_unk_95701 $atom:id18 $atom:id4 + $bond:id18 @bond:type18_unk_95701 $atom:id19 $atom:id5 + $bond:id19 @bond:type19_unk_95701 $atom:id20 $atom:id5 + $bond:id20 @bond:type20_unk_95701 $atom:id21 $atom:id9 + $bond:id21 @bond:type21_unk_95701 $atom:id22 $atom:id9 + $bond:id22 @bond:type22_unk_95701 $atom:id23 $atom:id9 + $bond:id23 @bond:type23_unk_95701 $atom:id24 $atom:id10 + $bond:id24 @bond:type24_unk_95701 $atom:id25 $atom:id10 + $bond:id25 @bond:type25_unk_95701 $atom:id26 $atom:id10 + $bond:id26 @bond:type26_unk_95701 $atom:id27 $atom:id11 + $bond:id27 @bond:type27_unk_95701 $atom:id28 $atom:id11 + $bond:id28 @bond:type28_unk_95701 $atom:id29 $atom:id11 + $bond:id29 @bond:type29_unk_95701 $atom:id7 $atom:id6 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_95701 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_95701 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_95701 $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_95701 $atom:id4 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_95701 $atom:id1 $atom:id2 $atom:id7 + $angle:id6 @angle:type6_unk_95701 $atom:id2 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_95701 $atom:id5 $atom:id6 $atom:id9 + $angle:id8 @angle:type8_unk_95701 $atom:id5 $atom:id6 $atom:id10 + $angle:id9 @angle:type9_unk_95701 $atom:id1 $atom:id2 $atom:id11 + $angle:id10 @angle:type10_unk_95701 $atom:id2 $atom:id1 $atom:id12 + $angle:id11 @angle:type11_unk_95701 $atom:id2 $atom:id1 $atom:id13 + $angle:id12 @angle:type12_unk_95701 $atom:id2 $atom:id1 $atom:id14 + $angle:id13 @angle:type13_unk_95701 $atom:id2 $atom:id3 $atom:id15 + $angle:id14 @angle:type14_unk_95701 $atom:id2 $atom:id3 $atom:id16 + $angle:id15 @angle:type15_unk_95701 $atom:id3 $atom:id4 $atom:id17 + $angle:id16 @angle:type16_unk_95701 $atom:id3 $atom:id4 $atom:id18 + $angle:id17 @angle:type17_unk_95701 $atom:id4 $atom:id5 $atom:id19 + $angle:id18 @angle:type18_unk_95701 $atom:id4 $atom:id5 $atom:id20 + $angle:id19 @angle:type19_unk_95701 $atom:id6 $atom:id9 $atom:id21 + $angle:id20 @angle:type20_unk_95701 $atom:id6 $atom:id9 $atom:id22 + $angle:id21 @angle:type21_unk_95701 $atom:id6 $atom:id9 $atom:id23 + $angle:id22 @angle:type22_unk_95701 $atom:id6 $atom:id10 $atom:id24 + $angle:id23 @angle:type23_unk_95701 $atom:id6 $atom:id10 $atom:id25 + $angle:id24 @angle:type24_unk_95701 $atom:id6 $atom:id10 $atom:id26 + $angle:id25 @angle:type25_unk_95701 $atom:id2 $atom:id11 $atom:id27 + $angle:id26 @angle:type26_unk_95701 $atom:id2 $atom:id11 $atom:id28 + $angle:id27 @angle:type27_unk_95701 $atom:id2 $atom:id11 $atom:id29 + $angle:id28 @angle:type28_unk_95701 $atom:id21 $atom:id9 $atom:id23 + $angle:id29 @angle:type29_unk_95701 $atom:id7 $atom:id6 $atom:id9 + $angle:id30 @angle:type30_unk_95701 $atom:id13 $atom:id1 $atom:id14 + $angle:id31 @angle:type31_unk_95701 $atom:id6 $atom:id5 $atom:id19 + $angle:id32 @angle:type32_unk_95701 $atom:id25 $atom:id10 $atom:id26 + $angle:id33 @angle:type33_unk_95701 $atom:id24 $atom:id10 $atom:id25 + $angle:id34 @angle:type34_unk_95701 $atom:id2 $atom:id7 $atom:id6 + $angle:id35 @angle:type35_unk_95701 $atom:id28 $atom:id11 $atom:id29 + $angle:id36 @angle:type36_unk_95701 $atom:id12 $atom:id1 $atom:id14 + $angle:id37 @angle:type37_unk_95701 $atom:id5 $atom:id6 $atom:id7 + $angle:id38 @angle:type38_unk_95701 $atom:id17 $atom:id4 $atom:id18 + $angle:id39 @angle:type39_unk_95701 $atom:id22 $atom:id9 $atom:id23 + $angle:id40 @angle:type40_unk_95701 $atom:id7 $atom:id2 $atom:id11 + $angle:id41 @angle:type41_unk_95701 $atom:id15 $atom:id3 $atom:id16 + $angle:id42 @angle:type42_unk_95701 $atom:id6 $atom:id7 $atom:id8 + $angle:id43 @angle:type43_unk_95701 $atom:id27 $atom:id11 $atom:id29 + $angle:id44 @angle:type44_unk_95701 $atom:id3 $atom:id2 $atom:id11 + $angle:id45 @angle:type45_unk_95701 $atom:id21 $atom:id9 $atom:id22 + $angle:id46 @angle:type46_unk_95701 $atom:id19 $atom:id5 $atom:id20 + $angle:id47 @angle:type47_unk_95701 $atom:id12 $atom:id1 $atom:id13 + $angle:id48 @angle:type48_unk_95701 $atom:id6 $atom:id5 $atom:id20 + $angle:id49 @angle:type49_unk_95701 $atom:id9 $atom:id6 $atom:id10 + $angle:id50 @angle:type50_unk_95701 $atom:id7 $atom:id6 $atom:id10 + $angle:id51 @angle:type51_unk_95701 $atom:id24 $atom:id10 $atom:id26 + $angle:id52 @angle:type52_unk_95701 $atom:id27 $atom:id11 $atom:id28 + $angle:id53 @angle:type53_unk_95701 $atom:id4 $atom:id3 $atom:id16 + $angle:id54 @angle:type54_unk_95701 $atom:id3 $atom:id2 $atom:id7 + $angle:id55 @angle:type55_unk_95701 $atom:id5 $atom:id4 $atom:id18 + $angle:id56 @angle:type56_unk_95701 $atom:id4 $atom:id3 $atom:id15 + $angle:id57 @angle:type57_unk_95701 $atom:id5 $atom:id4 $atom:id17 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_95701 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_95701 $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_95701 $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_95701 $atom:id12 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id5 @dihedral:type5_unk_95701 $atom:id21 $atom:id9 $atom:id6 $atom:id5 + $dihedral:id6 @dihedral:type6_unk_95701 $atom:id24 $atom:id10 $atom:id6 $atom:id5 + $dihedral:id7 @dihedral:type7_unk_95701 $atom:id27 $atom:id11 $atom:id2 $atom:id1 + $dihedral:id8 @dihedral:type8_unk_95701 $atom:id18 $atom:id4 $atom:id3 $atom:id16 + $dihedral:id9 @dihedral:type9_unk_95701 $atom:id26 $atom:id10 $atom:id6 $atom:id9 + $dihedral:id10 @dihedral:type10_unk_95701 $atom:id22 $atom:id9 $atom:id6 $atom:id5 + $dihedral:id11 @dihedral:type11_unk_95701 $atom:id15 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id12 @dihedral:type12_unk_95701 $atom:id14 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id13 @dihedral:type13_unk_95701 $atom:id26 $atom:id10 $atom:id6 $atom:id5 + $dihedral:id14 @dihedral:type14_unk_95701 $atom:id17 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id15 @dihedral:type15_unk_95701 $atom:id15 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id16 @dihedral:type16_unk_95701 $atom:id10 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id17 @dihedral:type17_unk_95701 $atom:id18 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id18 @dihedral:type18_unk_95701 $atom:id29 $atom:id11 $atom:id2 $atom:id7 + $dihedral:id19 @dihedral:type19_unk_95701 $atom:id20 $atom:id5 $atom:id4 $atom:id17 + $dihedral:id20 @dihedral:type20_unk_95701 $atom:id23 $atom:id9 $atom:id6 $atom:id5 + $dihedral:id21 @dihedral:type21_unk_95701 $atom:id29 $atom:id11 $atom:id2 $atom:id3 + $dihedral:id22 @dihedral:type22_unk_95701 $atom:id11 $atom:id2 $atom:id7 $atom:id6 + $dihedral:id23 @dihedral:type23_unk_95701 $atom:id15 $atom:id3 $atom:id2 $atom:id11 + $dihedral:id24 @dihedral:type24_unk_95701 $atom:id6 $atom:id7 $atom:id2 $atom:id3 + $dihedral:id25 @dihedral:type25_unk_95701 $atom:id6 $atom:id7 $atom:id2 $atom:id1 + $dihedral:id26 @dihedral:type26_unk_95701 $atom:id8 $atom:id7 $atom:id2 $atom:id1 + $dihedral:id27 @dihedral:type27_unk_95701 $atom:id29 $atom:id11 $atom:id2 $atom:id1 + $dihedral:id28 @dihedral:type28_unk_95701 $atom:id24 $atom:id10 $atom:id6 $atom:id7 + $dihedral:id29 @dihedral:type29_unk_95701 $atom:id20 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id30 @dihedral:type30_unk_95701 $atom:id27 $atom:id11 $atom:id2 $atom:id3 + $dihedral:id31 @dihedral:type31_unk_95701 $atom:id21 $atom:id9 $atom:id6 $atom:id7 + $dihedral:id32 @dihedral:type32_unk_95701 $atom:id19 $atom:id5 $atom:id4 $atom:id18 + $dihedral:id33 @dihedral:type33_unk_95701 $atom:id7 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id34 @dihedral:type34_unk_95701 $atom:id16 $atom:id3 $atom:id2 $atom:id7 + $dihedral:id35 @dihedral:type35_unk_95701 $atom:id18 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id36 @dihedral:type36_unk_95701 $atom:id26 $atom:id10 $atom:id6 $atom:id7 + $dihedral:id37 @dihedral:type37_unk_95701 $atom:id8 $atom:id7 $atom:id2 $atom:id3 + $dihedral:id38 @dihedral:type38_unk_95701 $atom:id9 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id39 @dihedral:type39_unk_95701 $atom:id20 $atom:id5 $atom:id4 $atom:id18 + $dihedral:id40 @dihedral:type40_unk_95701 $atom:id16 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id41 @dihedral:type41_unk_95701 $atom:id10 $atom:id6 $atom:id7 $atom:id2 + $dihedral:id42 @dihedral:type42_unk_95701 $atom:id8 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id43 @dihedral:type43_unk_95701 $atom:id19 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id44 @dihedral:type44_unk_95701 $atom:id20 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id45 @dihedral:type45_unk_95701 $atom:id19 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id46 @dihedral:type46_unk_95701 $atom:id13 $atom:id1 $atom:id2 $atom:id11 + $dihedral:id47 @dihedral:type47_unk_95701 $atom:id24 $atom:id10 $atom:id6 $atom:id9 + $dihedral:id48 @dihedral:type48_unk_95701 $atom:id13 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id49 @dihedral:type49_unk_95701 $atom:id17 $atom:id4 $atom:id3 $atom:id16 + $dihedral:id50 @dihedral:type50_unk_95701 $atom:id20 $atom:id5 $atom:id6 $atom:id9 + $dihedral:id51 @dihedral:type51_unk_95701 $atom:id19 $atom:id5 $atom:id6 $atom:id10 + $dihedral:id52 @dihedral:type52_unk_95701 $atom:id11 $atom:id2 $atom:id7 $atom:id8 + $dihedral:id53 @dihedral:type53_unk_95701 $atom:id16 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id54 @dihedral:type54_unk_95701 $atom:id17 $atom:id4 $atom:id3 $atom:id15 + $dihedral:id55 @dihedral:type55_unk_95701 $atom:id9 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id56 @dihedral:type56_unk_95701 $atom:id25 $atom:id10 $atom:id6 $atom:id7 + $dihedral:id57 @dihedral:type57_unk_95701 $atom:id16 $atom:id3 $atom:id2 $atom:id11 + $dihedral:id58 @dihedral:type58_unk_95701 $atom:id12 $atom:id1 $atom:id2 $atom:id11 + $dihedral:id59 @dihedral:type59_unk_95701 $atom:id9 $atom:id6 $atom:id7 $atom:id2 + $dihedral:id60 @dihedral:type60_unk_95701 $atom:id22 $atom:id9 $atom:id6 $atom:id10 + $dihedral:id61 @dihedral:type61_unk_95701 $atom:id28 $atom:id11 $atom:id2 $atom:id1 + $dihedral:id62 @dihedral:type62_unk_95701 $atom:id14 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id63 @dihedral:type63_unk_95701 $atom:id25 $atom:id10 $atom:id6 $atom:id9 + $dihedral:id64 @dihedral:type64_unk_95701 $atom:id14 $atom:id1 $atom:id2 $atom:id11 + $dihedral:id65 @dihedral:type65_unk_95701 $atom:id5 $atom:id6 $atom:id7 $atom:id2 + $dihedral:id66 @dihedral:type66_unk_95701 $atom:id18 $atom:id4 $atom:id3 $atom:id15 + $dihedral:id67 @dihedral:type67_unk_95701 $atom:id21 $atom:id9 $atom:id6 $atom:id10 + $dihedral:id68 @dihedral:type68_unk_95701 $atom:id28 $atom:id11 $atom:id2 $atom:id3 + $dihedral:id69 @dihedral:type69_unk_95701 $atom:id12 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id70 @dihedral:type70_unk_95701 $atom:id25 $atom:id10 $atom:id6 $atom:id5 + $dihedral:id71 @dihedral:type71_unk_95701 $atom:id28 $atom:id11 $atom:id2 $atom:id7 + $dihedral:id72 @dihedral:type72_unk_95701 $atom:id20 $atom:id5 $atom:id6 $atom:id10 + $dihedral:id73 @dihedral:type73_unk_95701 $atom:id27 $atom:id11 $atom:id2 $atom:id7 + $dihedral:id74 @dihedral:type74_unk_95701 $atom:id10 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id75 @dihedral:type75_unk_95701 $atom:id15 $atom:id3 $atom:id2 $atom:id7 + $dihedral:id76 @dihedral:type76_unk_95701 $atom:id7 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id77 @dihedral:type77_unk_95701 $atom:id22 $atom:id9 $atom:id6 $atom:id7 + $dihedral:id78 @dihedral:type78_unk_95701 $atom:id19 $atom:id5 $atom:id6 $atom:id9 + $dihedral:id79 @dihedral:type79_unk_95701 $atom:id23 $atom:id9 $atom:id6 $atom:id7 + $dihedral:id80 @dihedral:type80_unk_95701 $atom:id11 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id81 @dihedral:type81_unk_95701 $atom:id23 $atom:id9 $atom:id6 $atom:id10 + $dihedral:id82 @dihedral:type82_unk_95701 $atom:id19 $atom:id5 $atom:id4 $atom:id17 + $dihedral:id83 @dihedral:type83_unk_95701 $atom:id13 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id84 @dihedral:type84_unk_95701 $atom:id17 $atom:id4 $atom:id5 $atom:id6 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_95701 $atom:id2 $atom:id1 $atom:id3 $atom:id7 + $improper:id2 @improper:type2_unk_95701 $atom:id7 $atom:id2 $atom:id6 $atom:id8 + $improper:id3 @improper:type3_unk_95701 $atom:id6 $atom:id9 $atom:id5 $atom:id7 + $improper:id4 @improper:type4_unk_95701 $atom:id6 $atom:id10 $atom:id5 $atom:id7 + $improper:id5 @improper:type5_unk_95701 $atom:id2 $atom:id1 $atom:id11 $atom:id3 + $improper:id6 @improper:type6_unk_95701 $atom:id1 $atom:id2 $atom:id12 $atom:id13 + $improper:id7 @improper:type7_unk_95701 $atom:id1 $atom:id2 $atom:id12 $atom:id14 + $improper:id8 @improper:type8_unk_95701 $atom:id3 $atom:id2 $atom:id4 $atom:id15 + $improper:id9 @improper:type9_unk_95701 $atom:id3 $atom:id2 $atom:id4 $atom:id16 + $improper:id10 @improper:type10_unk_95701 $atom:id4 $atom:id17 $atom:id3 $atom:id5 + $improper:id11 @improper:type11_unk_95701 $atom:id4 $atom:id18 $atom:id3 $atom:id5 + $improper:id12 @improper:type12_unk_95701 $atom:id5 $atom:id19 $atom:id4 $atom:id6 + $improper:id13 @improper:type13_unk_95701 $atom:id5 $atom:id4 $atom:id20 $atom:id6 + $improper:id14 @improper:type14_unk_95701 $atom:id9 $atom:id21 $atom:id22 $atom:id6 + $improper:id15 @improper:type15_unk_95701 $atom:id9 $atom:id21 $atom:id6 $atom:id23 + $improper:id16 @improper:type16_unk_95701 $atom:id10 $atom:id25 $atom:id6 $atom:id24 + $improper:id17 @improper:type17_unk_95701 $atom:id10 $atom:id26 $atom:id24 $atom:id6 + $improper:id18 @improper:type18_unk_95701 $atom:id11 $atom:id2 $atom:id28 $atom:id27 + $improper:id19 @improper:type19_unk_95701 $atom:id11 $atom:id2 $atom:id29 $atom:id27 + } +} # end of "C9H18NO+ inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C9H18NO+.pdb b/electrolytes/ff/C9H18NO+.pdb new file mode 100644 index 0000000..b50b10d --- /dev/null +++ b/electrolytes/ff/C9H18NO+.pdb @@ -0,0 +1,61 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C10 UNK 1 1.000 1.000 0.000 +ATOM 2 C11 UNK 1 -0.553 1.000 0.000 +ATOM 3 C12 UNK 1 -1.074 1.000 1.461 +ATOM 4 C13 UNK 1 -0.922 2.348 2.157 +ATOM 5 C14 UNK 1 -1.553 3.462 1.328 +ATOM 6 C15 UNK 1 -1.042 3.505 -0.136 +ATOM 7 N16 UNK 1 -1.061 2.164 -0.802 +ATOM 8 O17 UNK 1 -2.395 1.885 -1.150 +ATOM 9 C18 UNK 1 0.397 4.087 -0.172 +ATOM 10 C19 UNK 1 -1.885 4.575 -0.909 +ATOM 11 C1A UNK 1 -0.910 -0.383 -0.641 +ATOM 12 H1B UNK 1 1.437 1.726 0.684 +ATOM 13 H1C UNK 1 1.395 1.186 -1.006 +ATOM 14 H1D UNK 1 1.395 0.030 0.326 +ATOM 15 H1E UNK 1 -0.550 0.235 2.048 +ATOM 16 H1F UNK 1 -2.137 0.722 1.476 +ATOM 17 H1G UNK 1 0.134 2.564 2.349 +ATOM 18 H1H UNK 1 -1.410 2.306 3.138 +ATOM 19 H1I UNK 1 -1.364 4.423 1.823 +ATOM 20 H1J UNK 1 -2.642 3.322 1.338 +ATOM 21 H1K UNK 1 1.062 3.654 0.574 +ATOM 22 H1M UNK 1 0.393 5.163 0.041 +ATOM 23 H1N UNK 1 0.851 3.957 -1.161 +ATOM 24 H1O UNK 1 -2.960 4.367 -0.878 +ATOM 25 H1P UNK 1 -1.576 4.638 -1.959 +ATOM 26 H1Q UNK 1 -1.757 5.570 -0.466 +ATOM 27 H1R UNK 1 -0.426 -1.205 -0.098 +ATOM 28 H1S UNK 1 -0.572 -0.435 -1.683 +ATOM 29 H1T UNK 1 -1.985 -0.596 -0.613 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 5 6 +CONECT 2 7 +CONECT 7 8 +CONECT 6 9 +CONECT 6 10 +CONECT 2 11 +CONECT 1 12 +CONECT 1 13 +CONECT 1 14 +CONECT 3 15 +CONECT 3 16 +CONECT 4 17 +CONECT 4 18 +CONECT 5 19 +CONECT 5 20 +CONECT 9 21 +CONECT 9 22 +CONECT 9 23 +CONECT 10 24 +CONECT 10 25 +CONECT 10 26 +CONECT 11 27 +CONECT 11 28 +CONECT 11 29 +CONECT 6 7 +END diff --git a/electrolytes/ff/C9H18NO-.lt b/electrolytes/ff/C9H18NO-.lt new file mode 100644 index 0000000..f6f3e4e --- /dev/null +++ b/electrolytes/ff/C9H18NO-.lt @@ -0,0 +1,495 @@ +C9H18NO- inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_b7890 @atom:type1_c_unk_b7890 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_b7890 @atom:type2_c_unk_b7890 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_b7890 @atom:type3_c_unk_b7890 0.066 3.5000000 + pair_coeff @atom:type4_c_unk_b7890 @atom:type4_c_unk_b7890 0.066 3.5000000 + pair_coeff @atom:type5_c_unk_b7890 @atom:type5_c_unk_b7890 0.066 3.5000000 + pair_coeff @atom:type6_c_unk_b7890 @atom:type6_c_unk_b7890 0.066 3.5000000 + pair_coeff @atom:type7_n_unk_b7890 @atom:type7_n_unk_b7890 0.170 3.2500000 + pair_coeff @atom:type8_o_unk_b7890 @atom:type8_o_unk_b7890 0.170 2.9600000 + pair_coeff @atom:type9_c_unk_b7890 @atom:type9_c_unk_b7890 0.066 3.5000000 + pair_coeff @atom:type10_c_unk_b7890 @atom:type10_c_unk_b7890 0.066 3.5000000 + pair_coeff @atom:type11_c_unk_b7890 @atom:type11_c_unk_b7890 0.066 3.5000000 + pair_coeff @atom:type12_h_unk_b7890 @atom:type12_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_b7890 @atom:type13_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_b7890 @atom:type14_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_b7890 @atom:type15_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_b7890 @atom:type16_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_b7890 @atom:type17_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_b7890 @atom:type18_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type19_h_unk_b7890 @atom:type19_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type20_h_unk_b7890 @atom:type20_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type21_h_unk_b7890 @atom:type21_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type22_h_unk_b7890 @atom:type22_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type23_h_unk_b7890 @atom:type23_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type24_h_unk_b7890 @atom:type24_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type25_h_unk_b7890 @atom:type25_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type26_h_unk_b7890 @atom:type26_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type27_h_unk_b7890 @atom:type27_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type28_h_unk_b7890 @atom:type28_h_unk_b7890 0.030 2.5000000 + pair_coeff @atom:type29_h_unk_b7890 @atom:type29_h_unk_b7890 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_b7890 268.0000 1.5290 + bond_coeff @bond:type2_unk_b7890 268.0000 1.5290 + bond_coeff @bond:type3_unk_b7890 268.0000 1.5290 + bond_coeff @bond:type4_unk_b7890 268.0000 1.5290 + bond_coeff @bond:type5_unk_b7890 268.0000 1.5290 + bond_coeff @bond:type6_unk_b7890 337.0000 1.4490 + bond_coeff @bond:type7_unk_b7890 500.0000 1.2700 + bond_coeff @bond:type8_unk_b7890 268.0000 1.5290 + bond_coeff @bond:type9_unk_b7890 268.0000 1.5290 + bond_coeff @bond:type10_unk_b7890 268.0000 1.5290 + bond_coeff @bond:type11_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type12_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type13_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type14_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type15_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type16_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type17_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type18_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type19_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type20_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type21_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type22_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type23_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type24_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type25_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type26_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type27_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type28_unk_b7890 340.0000 1.0900 + bond_coeff @bond:type29_unk_b7890 337.0000 1.4490 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_b7890 58.350 112.700 + angle_coeff @angle:type2_unk_b7890 58.350 112.700 + angle_coeff @angle:type3_unk_b7890 58.350 112.700 + angle_coeff @angle:type4_unk_b7890 58.350 112.700 + angle_coeff @angle:type5_unk_b7890 80.000 109.700 + angle_coeff @angle:type6_unk_b7890 48.370 118.330 + angle_coeff @angle:type7_unk_b7890 58.350 112.700 + angle_coeff @angle:type8_unk_b7890 58.350 112.700 + angle_coeff @angle:type9_unk_b7890 58.350 112.700 + angle_coeff @angle:type10_unk_b7890 37.500 110.700 + angle_coeff @angle:type11_unk_b7890 37.500 110.700 + angle_coeff @angle:type12_unk_b7890 37.500 110.700 + angle_coeff @angle:type13_unk_b7890 37.500 110.700 + angle_coeff @angle:type14_unk_b7890 37.500 110.700 + angle_coeff @angle:type15_unk_b7890 37.500 110.700 + angle_coeff @angle:type16_unk_b7890 37.500 110.700 + angle_coeff @angle:type17_unk_b7890 37.500 110.700 + angle_coeff @angle:type18_unk_b7890 37.500 110.700 + angle_coeff @angle:type19_unk_b7890 37.500 110.700 + angle_coeff @angle:type20_unk_b7890 37.500 110.700 + angle_coeff @angle:type21_unk_b7890 37.500 110.700 + angle_coeff @angle:type22_unk_b7890 37.500 110.700 + angle_coeff @angle:type23_unk_b7890 37.500 110.700 + angle_coeff @angle:type24_unk_b7890 37.500 110.700 + angle_coeff @angle:type25_unk_b7890 37.500 110.700 + angle_coeff @angle:type26_unk_b7890 37.500 110.700 + angle_coeff @angle:type27_unk_b7890 37.500 110.700 + angle_coeff @angle:type28_unk_b7890 33.000 107.800 + angle_coeff @angle:type29_unk_b7890 80.000 109.700 + angle_coeff @angle:type30_unk_b7890 33.000 107.800 + angle_coeff @angle:type31_unk_b7890 37.500 110.700 + angle_coeff @angle:type32_unk_b7890 33.000 107.800 + angle_coeff @angle:type33_unk_b7890 33.000 107.800 + angle_coeff @angle:type34_unk_b7890 50.000 118.000 + angle_coeff @angle:type35_unk_b7890 33.000 107.800 + angle_coeff @angle:type36_unk_b7890 33.000 107.800 + angle_coeff @angle:type37_unk_b7890 80.000 109.700 + angle_coeff @angle:type38_unk_b7890 33.000 107.800 + angle_coeff @angle:type39_unk_b7890 33.000 107.800 + angle_coeff @angle:type40_unk_b7890 80.000 109.700 + angle_coeff @angle:type41_unk_b7890 33.000 107.800 + angle_coeff @angle:type42_unk_b7890 48.370 118.330 + angle_coeff @angle:type43_unk_b7890 33.000 107.800 + angle_coeff @angle:type44_unk_b7890 58.350 112.700 + angle_coeff @angle:type45_unk_b7890 33.000 107.800 + angle_coeff @angle:type46_unk_b7890 33.000 107.800 + angle_coeff @angle:type47_unk_b7890 33.000 107.800 + angle_coeff @angle:type48_unk_b7890 37.500 110.700 + angle_coeff @angle:type49_unk_b7890 58.350 112.700 + angle_coeff @angle:type50_unk_b7890 80.000 109.700 + angle_coeff @angle:type51_unk_b7890 33.000 107.800 + angle_coeff @angle:type52_unk_b7890 33.000 107.800 + angle_coeff @angle:type53_unk_b7890 37.500 110.700 + angle_coeff @angle:type54_unk_b7890 80.000 109.700 + angle_coeff @angle:type55_unk_b7890 37.500 110.700 + angle_coeff @angle:type56_unk_b7890 37.500 110.700 + angle_coeff @angle:type57_unk_b7890 37.500 110.700 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_b7890 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type2_unk_b7890 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type3_unk_b7890 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type4_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type5_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type6_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type7_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type8_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type9_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type12_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type13_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type15_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type16_unk_b7890 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type17_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type18_unk_b7890 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type19_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type20_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type21_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type22_unk_b7890 opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type23_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type24_unk_b7890 opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type25_unk_b7890 opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type26_unk_b7890 opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type27_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type28_unk_b7890 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type29_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type30_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type31_unk_b7890 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type32_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type33_unk_b7890 opls 0.845 -0.962 0.713 0.000 + dihedral_coeff @dihedral:type34_unk_b7890 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type35_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type36_unk_b7890 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type37_unk_b7890 opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type38_unk_b7890 opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type39_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type40_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type41_unk_b7890 opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type42_unk_b7890 opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type43_unk_b7890 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type44_unk_b7890 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type45_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type46_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type47_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type48_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type49_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type50_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type51_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type52_unk_b7890 opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type53_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type54_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type55_unk_b7890 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type56_unk_b7890 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type57_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type58_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type59_unk_b7890 opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type60_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type61_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type62_unk_b7890 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type63_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type64_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type65_unk_b7890 opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type66_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type67_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type68_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type69_unk_b7890 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type70_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type71_unk_b7890 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type72_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type73_unk_b7890 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type74_unk_b7890 opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type75_unk_b7890 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type76_unk_b7890 opls 0.845 -0.962 0.713 0.000 + dihedral_coeff @dihedral:type77_unk_b7890 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type78_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type79_unk_b7890 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type80_unk_b7890 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type81_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type82_unk_b7890 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type83_unk_b7890 opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type84_unk_b7890 opls 0.000 0.000 0.300 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_b7890 0.000 -1 2 + improper_coeff @improper:type2_unk_b7890 2.500 -1 2 + improper_coeff @improper:type3_unk_b7890 0.000 -1 2 + improper_coeff @improper:type4_unk_b7890 0.000 -1 2 + improper_coeff @improper:type5_unk_b7890 0.000 -1 2 + improper_coeff @improper:type6_unk_b7890 0.000 -1 2 + improper_coeff @improper:type7_unk_b7890 0.000 -1 2 + improper_coeff @improper:type8_unk_b7890 0.000 -1 2 + improper_coeff @improper:type9_unk_b7890 0.000 -1 2 + improper_coeff @improper:type10_unk_b7890 0.000 -1 2 + improper_coeff @improper:type11_unk_b7890 0.000 -1 2 + improper_coeff @improper:type12_unk_b7890 0.000 -1 2 + improper_coeff @improper:type13_unk_b7890 0.000 -1 2 + improper_coeff @improper:type14_unk_b7890 0.000 -1 2 + improper_coeff @improper:type15_unk_b7890 0.000 -1 2 + improper_coeff @improper:type16_unk_b7890 0.000 -1 2 + improper_coeff @improper:type17_unk_b7890 0.000 -1 2 + improper_coeff @improper:type18_unk_b7890 0.000 -1 2 + improper_coeff @improper:type19_unk_b7890 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_b7890 12.011 + @atom:type2_c_unk_b7890 12.011 + @atom:type3_c_unk_b7890 12.011 + @atom:type4_c_unk_b7890 12.011 + @atom:type5_c_unk_b7890 12.011 + @atom:type6_c_unk_b7890 12.011 + @atom:type7_n_unk_b7890 14.007 + @atom:type8_o_unk_b7890 15.999 + @atom:type9_c_unk_b7890 12.011 + @atom:type10_c_unk_b7890 12.011 + @atom:type11_c_unk_b7890 12.011 + @atom:type12_h_unk_b7890 1.008 + @atom:type13_h_unk_b7890 1.008 + @atom:type14_h_unk_b7890 1.008 + @atom:type15_h_unk_b7890 1.008 + @atom:type16_h_unk_b7890 1.008 + @atom:type17_h_unk_b7890 1.008 + @atom:type18_h_unk_b7890 1.008 + @atom:type19_h_unk_b7890 1.008 + @atom:type20_h_unk_b7890 1.008 + @atom:type21_h_unk_b7890 1.008 + @atom:type22_h_unk_b7890 1.008 + @atom:type23_h_unk_b7890 1.008 + @atom:type24_h_unk_b7890 1.008 + @atom:type25_h_unk_b7890 1.008 + @atom:type26_h_unk_b7890 1.008 + @atom:type27_h_unk_b7890 1.008 + @atom:type28_h_unk_b7890 1.008 + @atom:type29_h_unk_b7890 1.008 + } + write("Data Atoms") { +$atom:id1 $mol:m1 @atom:type1_c_unk_b7890 -0.196496551724138 1.000 1.00000 0.00000 +$atom:id2 $mol:m1 @atom:type2_c_unk_b7890 0.096003448275862 -0.552 1.00000 0.00000 +$atom:id3 $mol:m1 @atom:type3_c_unk_b7890 -0.155996551724138 -1.074 1.00000 1.46123 +$atom:id4 $mol:m1 @atom:type4_c_unk_b7890 -0.138596551724138 -0.923 2.34852 2.15665 +$atom:id5 $mol:m1 @atom:type5_c_unk_b7890 -0.156296551724138 -1.555 3.46095 1.32737 +$atom:id6 $mol:m1 @atom:type6_c_unk_b7890 0.097703448275862 -1.044 3.50422 -0.13705 +$atom:id7 $mol:m1 @atom:type7_n_unk_b7890 -0.207896551724138 -1.061 2.16415 -0.80192 +$atom:id8 $mol:m1 @atom:type8_o_unk_b7890 -0.724196551724138 -2.395 1.88424 -1.15191 +$atom:id9 $mol:m1 @atom:type9_c_unk_b7890 -0.196596551724138 0.394 4.08881 -0.17116 +$atom:id10 $mol:m1 @atom:type10_c_unk_b7890 -0.159196551724138 -1.888 4.57350 -0.90961 +$atom:id11 $mol:m1 @atom:type11_c_unk_b7890 -0.159096551724138 -0.910 -0.38332 -0.64069 +$atom:id12 $mol:m1 @atom:type12_h_unk_b7890 0.045803448275862 1.437 1.72555 0.68451 +$atom:id13 $mol:m1 @atom:type13_h_unk_b7890 0.045803448275862 1.395 1.18748 -1.00544 +$atom:id14 $mol:m1 @atom:type14_h_unk_b7890 0.045803448275862 1.395 0.02920 0.32455 +$atom:id15 $mol:m1 @atom:type15_h_unk_b7890 0.057803448275862 -0.550 0.23546 2.04861 +$atom:id16 $mol:m1 @atom:type16_h_unk_b7890 0.057803448275862 -2.137 0.72130 1.47643 +$atom:id17 $mol:m1 @atom:type17_h_unk_b7890 0.043703448275862 0.132 2.56499 2.34859 +$atom:id18 $mol:m1 @atom:type18_h_unk_b7890 0.043703448275862 -1.411 2.30646 3.13797 +$atom:id19 $mol:m1 @atom:type19_h_unk_b7890 0.057803448275862 -1.367 4.42265 1.82179 +$atom:id20 $mol:m1 @atom:type20_h_unk_b7890 0.057803448275862 -2.644 3.32021 1.33773 +$atom:id21 $mol:m1 @atom:type21_h_unk_b7890 0.045903448275862 1.059 3.65636 0.57454 +$atom:id22 $mol:m1 @atom:type22_h_unk_b7890 0.045903448275862 0.388 5.16495 0.04300 +$atom:id23 $mol:m1 @atom:type23_h_unk_b7890 0.045903448275862 0.849 3.96081 -1.16046 +$atom:id24 $mol:m1 @atom:type24_h_unk_b7890 0.051203448275862 -2.963 4.36571 -0.87861 +$atom:id25 $mol:m1 @atom:type25_h_unk_b7890 0.051203448275862 -1.579 4.63660 -1.96017 +$atom:id26 $mol:m1 @atom:type26_h_unk_b7890 0.051203448275862 -1.760 5.56932 -0.46729 +$atom:id27 $mol:m1 @atom:type27_h_unk_b7890 0.051103448275862 -0.426 -1.20473 -0.09785 +$atom:id28 $mol:m1 @atom:type28_h_unk_b7890 0.051103448275862 -0.572 -0.43524 -1.68273 +$atom:id29 $mol:m1 @atom:type29_h_unk_b7890 0.051103448275862 -1.985 -0.59616 -0.61341 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_b7890 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_b7890 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_b7890 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_b7890 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_b7890 $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_b7890 $atom:id7 $atom:id2 + $bond:id7 @bond:type7_unk_b7890 $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_b7890 $atom:id9 $atom:id6 + $bond:id9 @bond:type9_unk_b7890 $atom:id10 $atom:id6 + $bond:id10 @bond:type10_unk_b7890 $atom:id11 $atom:id2 + $bond:id11 @bond:type11_unk_b7890 $atom:id12 $atom:id1 + $bond:id12 @bond:type12_unk_b7890 $atom:id13 $atom:id1 + $bond:id13 @bond:type13_unk_b7890 $atom:id14 $atom:id1 + $bond:id14 @bond:type14_unk_b7890 $atom:id15 $atom:id3 + $bond:id15 @bond:type15_unk_b7890 $atom:id16 $atom:id3 + $bond:id16 @bond:type16_unk_b7890 $atom:id17 $atom:id4 + $bond:id17 @bond:type17_unk_b7890 $atom:id18 $atom:id4 + $bond:id18 @bond:type18_unk_b7890 $atom:id19 $atom:id5 + $bond:id19 @bond:type19_unk_b7890 $atom:id20 $atom:id5 + $bond:id20 @bond:type20_unk_b7890 $atom:id21 $atom:id9 + $bond:id21 @bond:type21_unk_b7890 $atom:id22 $atom:id9 + $bond:id22 @bond:type22_unk_b7890 $atom:id23 $atom:id9 + $bond:id23 @bond:type23_unk_b7890 $atom:id24 $atom:id10 + $bond:id24 @bond:type24_unk_b7890 $atom:id25 $atom:id10 + $bond:id25 @bond:type25_unk_b7890 $atom:id26 $atom:id10 + $bond:id26 @bond:type26_unk_b7890 $atom:id27 $atom:id11 + $bond:id27 @bond:type27_unk_b7890 $atom:id28 $atom:id11 + $bond:id28 @bond:type28_unk_b7890 $atom:id29 $atom:id11 + $bond:id29 @bond:type29_unk_b7890 $atom:id7 $atom:id6 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_b7890 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_b7890 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_b7890 $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_b7890 $atom:id4 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_b7890 $atom:id1 $atom:id2 $atom:id7 + $angle:id6 @angle:type6_unk_b7890 $atom:id2 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_b7890 $atom:id5 $atom:id6 $atom:id9 + $angle:id8 @angle:type8_unk_b7890 $atom:id5 $atom:id6 $atom:id10 + $angle:id9 @angle:type9_unk_b7890 $atom:id1 $atom:id2 $atom:id11 + $angle:id10 @angle:type10_unk_b7890 $atom:id2 $atom:id1 $atom:id12 + $angle:id11 @angle:type11_unk_b7890 $atom:id2 $atom:id1 $atom:id13 + $angle:id12 @angle:type12_unk_b7890 $atom:id2 $atom:id1 $atom:id14 + $angle:id13 @angle:type13_unk_b7890 $atom:id2 $atom:id3 $atom:id15 + $angle:id14 @angle:type14_unk_b7890 $atom:id2 $atom:id3 $atom:id16 + $angle:id15 @angle:type15_unk_b7890 $atom:id3 $atom:id4 $atom:id17 + $angle:id16 @angle:type16_unk_b7890 $atom:id3 $atom:id4 $atom:id18 + $angle:id17 @angle:type17_unk_b7890 $atom:id4 $atom:id5 $atom:id19 + $angle:id18 @angle:type18_unk_b7890 $atom:id4 $atom:id5 $atom:id20 + $angle:id19 @angle:type19_unk_b7890 $atom:id6 $atom:id9 $atom:id21 + $angle:id20 @angle:type20_unk_b7890 $atom:id6 $atom:id9 $atom:id22 + $angle:id21 @angle:type21_unk_b7890 $atom:id6 $atom:id9 $atom:id23 + $angle:id22 @angle:type22_unk_b7890 $atom:id6 $atom:id10 $atom:id24 + $angle:id23 @angle:type23_unk_b7890 $atom:id6 $atom:id10 $atom:id25 + $angle:id24 @angle:type24_unk_b7890 $atom:id6 $atom:id10 $atom:id26 + $angle:id25 @angle:type25_unk_b7890 $atom:id2 $atom:id11 $atom:id27 + $angle:id26 @angle:type26_unk_b7890 $atom:id2 $atom:id11 $atom:id28 + $angle:id27 @angle:type27_unk_b7890 $atom:id2 $atom:id11 $atom:id29 + $angle:id28 @angle:type28_unk_b7890 $atom:id21 $atom:id9 $atom:id23 + $angle:id29 @angle:type29_unk_b7890 $atom:id7 $atom:id6 $atom:id9 + $angle:id30 @angle:type30_unk_b7890 $atom:id13 $atom:id1 $atom:id14 + $angle:id31 @angle:type31_unk_b7890 $atom:id6 $atom:id5 $atom:id19 + $angle:id32 @angle:type32_unk_b7890 $atom:id25 $atom:id10 $atom:id26 + $angle:id33 @angle:type33_unk_b7890 $atom:id24 $atom:id10 $atom:id25 + $angle:id34 @angle:type34_unk_b7890 $atom:id2 $atom:id7 $atom:id6 + $angle:id35 @angle:type35_unk_b7890 $atom:id28 $atom:id11 $atom:id29 + $angle:id36 @angle:type36_unk_b7890 $atom:id12 $atom:id1 $atom:id14 + $angle:id37 @angle:type37_unk_b7890 $atom:id5 $atom:id6 $atom:id7 + $angle:id38 @angle:type38_unk_b7890 $atom:id17 $atom:id4 $atom:id18 + $angle:id39 @angle:type39_unk_b7890 $atom:id22 $atom:id9 $atom:id23 + $angle:id40 @angle:type40_unk_b7890 $atom:id7 $atom:id2 $atom:id11 + $angle:id41 @angle:type41_unk_b7890 $atom:id15 $atom:id3 $atom:id16 + $angle:id42 @angle:type42_unk_b7890 $atom:id6 $atom:id7 $atom:id8 + $angle:id43 @angle:type43_unk_b7890 $atom:id27 $atom:id11 $atom:id29 + $angle:id44 @angle:type44_unk_b7890 $atom:id3 $atom:id2 $atom:id11 + $angle:id45 @angle:type45_unk_b7890 $atom:id21 $atom:id9 $atom:id22 + $angle:id46 @angle:type46_unk_b7890 $atom:id19 $atom:id5 $atom:id20 + $angle:id47 @angle:type47_unk_b7890 $atom:id12 $atom:id1 $atom:id13 + $angle:id48 @angle:type48_unk_b7890 $atom:id6 $atom:id5 $atom:id20 + $angle:id49 @angle:type49_unk_b7890 $atom:id9 $atom:id6 $atom:id10 + $angle:id50 @angle:type50_unk_b7890 $atom:id7 $atom:id6 $atom:id10 + $angle:id51 @angle:type51_unk_b7890 $atom:id24 $atom:id10 $atom:id26 + $angle:id52 @angle:type52_unk_b7890 $atom:id27 $atom:id11 $atom:id28 + $angle:id53 @angle:type53_unk_b7890 $atom:id4 $atom:id3 $atom:id16 + $angle:id54 @angle:type54_unk_b7890 $atom:id3 $atom:id2 $atom:id7 + $angle:id55 @angle:type55_unk_b7890 $atom:id5 $atom:id4 $atom:id18 + $angle:id56 @angle:type56_unk_b7890 $atom:id4 $atom:id3 $atom:id15 + $angle:id57 @angle:type57_unk_b7890 $atom:id5 $atom:id4 $atom:id17 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_b7890 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_b7890 $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_b7890 $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_b7890 $atom:id12 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id5 @dihedral:type5_unk_b7890 $atom:id21 $atom:id9 $atom:id6 $atom:id5 + $dihedral:id6 @dihedral:type6_unk_b7890 $atom:id24 $atom:id10 $atom:id6 $atom:id5 + $dihedral:id7 @dihedral:type7_unk_b7890 $atom:id27 $atom:id11 $atom:id2 $atom:id1 + $dihedral:id8 @dihedral:type8_unk_b7890 $atom:id18 $atom:id4 $atom:id3 $atom:id16 + $dihedral:id9 @dihedral:type9_unk_b7890 $atom:id26 $atom:id10 $atom:id6 $atom:id9 + $dihedral:id10 @dihedral:type10_unk_b7890 $atom:id22 $atom:id9 $atom:id6 $atom:id5 + $dihedral:id11 @dihedral:type11_unk_b7890 $atom:id15 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id12 @dihedral:type12_unk_b7890 $atom:id14 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id13 @dihedral:type13_unk_b7890 $atom:id26 $atom:id10 $atom:id6 $atom:id5 + $dihedral:id14 @dihedral:type14_unk_b7890 $atom:id17 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id15 @dihedral:type15_unk_b7890 $atom:id15 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id16 @dihedral:type16_unk_b7890 $atom:id10 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id17 @dihedral:type17_unk_b7890 $atom:id18 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id18 @dihedral:type18_unk_b7890 $atom:id29 $atom:id11 $atom:id2 $atom:id7 + $dihedral:id19 @dihedral:type19_unk_b7890 $atom:id20 $atom:id5 $atom:id4 $atom:id17 + $dihedral:id20 @dihedral:type20_unk_b7890 $atom:id23 $atom:id9 $atom:id6 $atom:id5 + $dihedral:id21 @dihedral:type21_unk_b7890 $atom:id29 $atom:id11 $atom:id2 $atom:id3 + $dihedral:id22 @dihedral:type22_unk_b7890 $atom:id11 $atom:id2 $atom:id7 $atom:id6 + $dihedral:id23 @dihedral:type23_unk_b7890 $atom:id15 $atom:id3 $atom:id2 $atom:id11 + $dihedral:id24 @dihedral:type24_unk_b7890 $atom:id6 $atom:id7 $atom:id2 $atom:id3 + $dihedral:id25 @dihedral:type25_unk_b7890 $atom:id6 $atom:id7 $atom:id2 $atom:id1 + $dihedral:id26 @dihedral:type26_unk_b7890 $atom:id8 $atom:id7 $atom:id2 $atom:id1 + $dihedral:id27 @dihedral:type27_unk_b7890 $atom:id29 $atom:id11 $atom:id2 $atom:id1 + $dihedral:id28 @dihedral:type28_unk_b7890 $atom:id24 $atom:id10 $atom:id6 $atom:id7 + $dihedral:id29 @dihedral:type29_unk_b7890 $atom:id20 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id30 @dihedral:type30_unk_b7890 $atom:id27 $atom:id11 $atom:id2 $atom:id3 + $dihedral:id31 @dihedral:type31_unk_b7890 $atom:id21 $atom:id9 $atom:id6 $atom:id7 + $dihedral:id32 @dihedral:type32_unk_b7890 $atom:id19 $atom:id5 $atom:id4 $atom:id18 + $dihedral:id33 @dihedral:type33_unk_b7890 $atom:id7 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id34 @dihedral:type34_unk_b7890 $atom:id16 $atom:id3 $atom:id2 $atom:id7 + $dihedral:id35 @dihedral:type35_unk_b7890 $atom:id18 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id36 @dihedral:type36_unk_b7890 $atom:id26 $atom:id10 $atom:id6 $atom:id7 + $dihedral:id37 @dihedral:type37_unk_b7890 $atom:id8 $atom:id7 $atom:id2 $atom:id3 + $dihedral:id38 @dihedral:type38_unk_b7890 $atom:id9 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id39 @dihedral:type39_unk_b7890 $atom:id20 $atom:id5 $atom:id4 $atom:id18 + $dihedral:id40 @dihedral:type40_unk_b7890 $atom:id16 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id41 @dihedral:type41_unk_b7890 $atom:id10 $atom:id6 $atom:id7 $atom:id2 + $dihedral:id42 @dihedral:type42_unk_b7890 $atom:id8 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id43 @dihedral:type43_unk_b7890 $atom:id19 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id44 @dihedral:type44_unk_b7890 $atom:id20 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id45 @dihedral:type45_unk_b7890 $atom:id19 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id46 @dihedral:type46_unk_b7890 $atom:id13 $atom:id1 $atom:id2 $atom:id11 + $dihedral:id47 @dihedral:type47_unk_b7890 $atom:id24 $atom:id10 $atom:id6 $atom:id9 + $dihedral:id48 @dihedral:type48_unk_b7890 $atom:id13 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id49 @dihedral:type49_unk_b7890 $atom:id17 $atom:id4 $atom:id3 $atom:id16 + $dihedral:id50 @dihedral:type50_unk_b7890 $atom:id20 $atom:id5 $atom:id6 $atom:id9 + $dihedral:id51 @dihedral:type51_unk_b7890 $atom:id19 $atom:id5 $atom:id6 $atom:id10 + $dihedral:id52 @dihedral:type52_unk_b7890 $atom:id11 $atom:id2 $atom:id7 $atom:id8 + $dihedral:id53 @dihedral:type53_unk_b7890 $atom:id16 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id54 @dihedral:type54_unk_b7890 $atom:id17 $atom:id4 $atom:id3 $atom:id15 + $dihedral:id55 @dihedral:type55_unk_b7890 $atom:id9 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id56 @dihedral:type56_unk_b7890 $atom:id25 $atom:id10 $atom:id6 $atom:id7 + $dihedral:id57 @dihedral:type57_unk_b7890 $atom:id16 $atom:id3 $atom:id2 $atom:id11 + $dihedral:id58 @dihedral:type58_unk_b7890 $atom:id12 $atom:id1 $atom:id2 $atom:id11 + $dihedral:id59 @dihedral:type59_unk_b7890 $atom:id9 $atom:id6 $atom:id7 $atom:id2 + $dihedral:id60 @dihedral:type60_unk_b7890 $atom:id22 $atom:id9 $atom:id6 $atom:id10 + $dihedral:id61 @dihedral:type61_unk_b7890 $atom:id28 $atom:id11 $atom:id2 $atom:id1 + $dihedral:id62 @dihedral:type62_unk_b7890 $atom:id14 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id63 @dihedral:type63_unk_b7890 $atom:id25 $atom:id10 $atom:id6 $atom:id9 + $dihedral:id64 @dihedral:type64_unk_b7890 $atom:id14 $atom:id1 $atom:id2 $atom:id11 + $dihedral:id65 @dihedral:type65_unk_b7890 $atom:id5 $atom:id6 $atom:id7 $atom:id2 + $dihedral:id66 @dihedral:type66_unk_b7890 $atom:id18 $atom:id4 $atom:id3 $atom:id15 + $dihedral:id67 @dihedral:type67_unk_b7890 $atom:id21 $atom:id9 $atom:id6 $atom:id10 + $dihedral:id68 @dihedral:type68_unk_b7890 $atom:id28 $atom:id11 $atom:id2 $atom:id3 + $dihedral:id69 @dihedral:type69_unk_b7890 $atom:id12 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id70 @dihedral:type70_unk_b7890 $atom:id25 $atom:id10 $atom:id6 $atom:id5 + $dihedral:id71 @dihedral:type71_unk_b7890 $atom:id28 $atom:id11 $atom:id2 $atom:id7 + $dihedral:id72 @dihedral:type72_unk_b7890 $atom:id20 $atom:id5 $atom:id6 $atom:id10 + $dihedral:id73 @dihedral:type73_unk_b7890 $atom:id27 $atom:id11 $atom:id2 $atom:id7 + $dihedral:id74 @dihedral:type74_unk_b7890 $atom:id10 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id75 @dihedral:type75_unk_b7890 $atom:id15 $atom:id3 $atom:id2 $atom:id7 + $dihedral:id76 @dihedral:type76_unk_b7890 $atom:id7 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id77 @dihedral:type77_unk_b7890 $atom:id22 $atom:id9 $atom:id6 $atom:id7 + $dihedral:id78 @dihedral:type78_unk_b7890 $atom:id19 $atom:id5 $atom:id6 $atom:id9 + $dihedral:id79 @dihedral:type79_unk_b7890 $atom:id23 $atom:id9 $atom:id6 $atom:id7 + $dihedral:id80 @dihedral:type80_unk_b7890 $atom:id11 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id81 @dihedral:type81_unk_b7890 $atom:id23 $atom:id9 $atom:id6 $atom:id10 + $dihedral:id82 @dihedral:type82_unk_b7890 $atom:id19 $atom:id5 $atom:id4 $atom:id17 + $dihedral:id83 @dihedral:type83_unk_b7890 $atom:id13 $atom:id1 $atom:id2 $atom:id7 + $dihedral:id84 @dihedral:type84_unk_b7890 $atom:id17 $atom:id4 $atom:id5 $atom:id6 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_b7890 $atom:id2 $atom:id1 $atom:id3 $atom:id7 + $improper:id2 @improper:type2_unk_b7890 $atom:id7 $atom:id2 $atom:id6 $atom:id8 + $improper:id3 @improper:type3_unk_b7890 $atom:id6 $atom:id9 $atom:id5 $atom:id7 + $improper:id4 @improper:type4_unk_b7890 $atom:id6 $atom:id10 $atom:id5 $atom:id7 + $improper:id5 @improper:type5_unk_b7890 $atom:id2 $atom:id1 $atom:id11 $atom:id3 + $improper:id6 @improper:type6_unk_b7890 $atom:id1 $atom:id2 $atom:id12 $atom:id13 + $improper:id7 @improper:type7_unk_b7890 $atom:id1 $atom:id2 $atom:id12 $atom:id14 + $improper:id8 @improper:type8_unk_b7890 $atom:id3 $atom:id2 $atom:id4 $atom:id15 + $improper:id9 @improper:type9_unk_b7890 $atom:id3 $atom:id2 $atom:id4 $atom:id16 + $improper:id10 @improper:type10_unk_b7890 $atom:id4 $atom:id17 $atom:id3 $atom:id5 + $improper:id11 @improper:type11_unk_b7890 $atom:id4 $atom:id18 $atom:id3 $atom:id5 + $improper:id12 @improper:type12_unk_b7890 $atom:id5 $atom:id19 $atom:id4 $atom:id6 + $improper:id13 @improper:type13_unk_b7890 $atom:id5 $atom:id4 $atom:id20 $atom:id6 + $improper:id14 @improper:type14_unk_b7890 $atom:id9 $atom:id21 $atom:id22 $atom:id6 + $improper:id15 @improper:type15_unk_b7890 $atom:id9 $atom:id21 $atom:id6 $atom:id23 + $improper:id16 @improper:type16_unk_b7890 $atom:id10 $atom:id25 $atom:id6 $atom:id24 + $improper:id17 @improper:type17_unk_b7890 $atom:id10 $atom:id26 $atom:id24 $atom:id6 + $improper:id18 @improper:type18_unk_b7890 $atom:id11 $atom:id2 $atom:id28 $atom:id27 + $improper:id19 @improper:type19_unk_b7890 $atom:id11 $atom:id2 $atom:id29 $atom:id27 + } +} # end of "C9H18NO- inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C9H18NO-.pdb b/electrolytes/ff/C9H18NO-.pdb new file mode 100644 index 0000000..0373995 --- /dev/null +++ b/electrolytes/ff/C9H18NO-.pdb @@ -0,0 +1,61 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.552 1.000 0.000 +ATOM 3 C02 UNK 1 -1.074 1.000 1.461 +ATOM 4 C03 UNK 1 -0.923 2.349 2.157 +ATOM 5 C04 UNK 1 -1.555 3.461 1.327 +ATOM 6 C05 UNK 1 -1.044 3.504 -0.137 +ATOM 7 N06 UNK 1 -1.061 2.164 -0.802 +ATOM 8 O07 UNK 1 -2.395 1.884 -1.152 +ATOM 9 C08 UNK 1 0.394 4.089 -0.171 +ATOM 10 C09 UNK 1 -1.888 4.573 -0.910 +ATOM 11 C0A UNK 1 -0.910 -0.383 -0.641 +ATOM 12 H0B UNK 1 1.437 1.726 0.685 +ATOM 13 H0C UNK 1 1.395 1.187 -1.005 +ATOM 14 H0D UNK 1 1.395 0.029 0.325 +ATOM 15 H0E UNK 1 -0.550 0.235 2.049 +ATOM 16 H0F UNK 1 -2.137 0.721 1.476 +ATOM 17 H0G UNK 1 0.132 2.565 2.349 +ATOM 18 H0H UNK 1 -1.411 2.306 3.138 +ATOM 19 H0I UNK 1 -1.367 4.423 1.822 +ATOM 20 H0J UNK 1 -2.644 3.320 1.338 +ATOM 21 H0K UNK 1 1.059 3.656 0.575 +ATOM 22 H0M UNK 1 0.388 5.165 0.043 +ATOM 23 H0N UNK 1 0.849 3.961 -1.160 +ATOM 24 H0O UNK 1 -2.963 4.366 -0.879 +ATOM 25 H0P UNK 1 -1.579 4.637 -1.960 +ATOM 26 H0Q UNK 1 -1.760 5.569 -0.467 +ATOM 27 H0R UNK 1 -0.426 -1.205 -0.098 +ATOM 28 H0S UNK 1 -0.572 -0.435 -1.683 +ATOM 29 H0T UNK 1 -1.985 -0.596 -0.613 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 5 6 +CONECT 2 7 +CONECT 7 8 +CONECT 6 9 +CONECT 6 10 +CONECT 2 11 +CONECT 1 12 +CONECT 1 13 +CONECT 1 14 +CONECT 3 15 +CONECT 3 16 +CONECT 4 17 +CONECT 4 18 +CONECT 5 19 +CONECT 5 20 +CONECT 9 21 +CONECT 9 22 +CONECT 9 23 +CONECT 10 24 +CONECT 10 25 +CONECT 10 26 +CONECT 11 27 +CONECT 11 28 +CONECT 11 29 +CONECT 6 7 +END \ No newline at end of file diff --git a/electrolytes/ff/C9H18NO.lt b/electrolytes/ff/C9H18NO.lt new file mode 100644 index 0000000..4b5a6f1 --- /dev/null +++ b/electrolytes/ff/C9H18NO.lt @@ -0,0 +1,459 @@ +C9H18NO inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_n_c9h18no @atom:type1_n_c9h18no 0.170 3.2500000 + pair_coeff @atom:type2_c_c9h18no @atom:type2_c_c9h18no 0.066 3.5000000 + pair_coeff @atom:type3_c_c9h18no @atom:type3_c_c9h18no 0.066 3.5000000 + pair_coeff @atom:type4_c_c9h18no @atom:type4_c_c9h18no 0.066 3.5000000 + pair_coeff @atom:type5_c_c9h18no @atom:type5_c_c9h18no 0.066 3.5000000 + pair_coeff @atom:type6_c_c9h18no @atom:type6_c_c9h18no 0.066 3.5000000 + pair_coeff @atom:type7_o_c9h18no @atom:type7_o_c9h18no 0.170 2.9600000 + pair_coeff @atom:type8_c_c9h18no @atom:type8_c_c9h18no 0.066 3.5000000 + pair_coeff @atom:type9_c_c9h18no @atom:type9_c_c9h18no 0.066 3.5000000 + pair_coeff @atom:type10_c_c9h18no @atom:type10_c_c9h18no 0.066 3.5000000 + pair_coeff @atom:type11_c_c9h18no @atom:type11_c_c9h18no 0.066 3.5000000 + pair_coeff @atom:type12_h_c9h18no @atom:type12_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type13_h_c9h18no @atom:type13_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type14_h_c9h18no @atom:type14_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type15_h_c9h18no @atom:type15_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type16_h_c9h18no @atom:type16_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type17_h_c9h18no @atom:type17_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type18_h_c9h18no @atom:type18_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type19_h_c9h18no @atom:type19_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type20_h_c9h18no @atom:type20_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type21_h_c9h18no @atom:type21_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type22_h_c9h18no @atom:type22_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type23_h_c9h18no @atom:type23_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type24_h_c9h18no @atom:type24_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type25_h_c9h18no @atom:type25_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type26_h_c9h18no @atom:type26_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type27_h_c9h18no @atom:type27_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type28_h_c9h18no @atom:type28_h_c9h18no 0.030 2.5000000 + pair_coeff @atom:type29_h_c9h18no @atom:type29_h_c9h18no 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_c9h18no 337.0000 1.4490 + bond_coeff @bond:type2_c9h18no 268.0000 1.5290 + bond_coeff @bond:type3_c9h18no 268.0000 1.5290 + bond_coeff @bond:type4_c9h18no 268.0000 1.5290 + bond_coeff @bond:type5_c9h18no 268.0000 1.5290 + bond_coeff @bond:type6_c9h18no 500.0000 1.2700 + bond_coeff @bond:type7_c9h18no 268.0000 1.5290 + bond_coeff @bond:type8_c9h18no 268.0000 1.5290 + bond_coeff @bond:type9_c9h18no 268.0000 1.5290 + bond_coeff @bond:type10_c9h18no 268.0000 1.5290 + bond_coeff @bond:type11_c9h18no 340.0000 1.0900 + bond_coeff @bond:type12_c9h18no 340.0000 1.0900 + bond_coeff @bond:type13_c9h18no 340.0000 1.0900 + bond_coeff @bond:type14_c9h18no 340.0000 1.0900 + bond_coeff @bond:type15_c9h18no 340.0000 1.0900 + bond_coeff @bond:type16_c9h18no 340.0000 1.0900 + bond_coeff @bond:type17_c9h18no 340.0000 1.0900 + bond_coeff @bond:type18_c9h18no 340.0000 1.0900 + bond_coeff @bond:type19_c9h18no 340.0000 1.0900 + bond_coeff @bond:type20_c9h18no 340.0000 1.0900 + bond_coeff @bond:type21_c9h18no 340.0000 1.0900 + bond_coeff @bond:type22_c9h18no 340.0000 1.0900 + bond_coeff @bond:type23_c9h18no 340.0000 1.0900 + bond_coeff @bond:type24_c9h18no 340.0000 1.0900 + bond_coeff @bond:type25_c9h18no 340.0000 1.0900 + bond_coeff @bond:type26_c9h18no 340.0000 1.0900 + bond_coeff @bond:type27_c9h18no 340.0000 1.0900 + bond_coeff @bond:type28_c9h18no 340.0000 1.0900 + bond_coeff @bond:type29_c9h18no 337.0000 1.4490 + } + write_once("In Settings") { + angle_coeff @angle:type1_c9h18no 80.000 109.700 + angle_coeff @angle:type2_c9h18no 58.350 112.700 + angle_coeff @angle:type3_c9h18no 58.350 112.700 + angle_coeff @angle:type4_c9h18no 58.350 112.700 + angle_coeff @angle:type5_c9h18no 45.260 118.670 + angle_coeff @angle:type6_c9h18no 58.350 112.700 + angle_coeff @angle:type7_c9h18no 58.350 112.700 + angle_coeff @angle:type8_c9h18no 80.000 109.700 + angle_coeff @angle:type9_c9h18no 80.000 109.700 + angle_coeff @angle:type10_c9h18no 37.500 110.700 + angle_coeff @angle:type11_c9h18no 37.500 110.700 + angle_coeff @angle:type12_c9h18no 37.500 110.700 + angle_coeff @angle:type13_c9h18no 37.500 110.700 + angle_coeff @angle:type14_c9h18no 37.500 110.700 + angle_coeff @angle:type15_c9h18no 37.500 110.700 + angle_coeff @angle:type16_c9h18no 37.500 110.700 + angle_coeff @angle:type17_c9h18no 37.500 110.700 + angle_coeff @angle:type18_c9h18no 37.500 110.700 + angle_coeff @angle:type19_c9h18no 37.500 110.700 + angle_coeff @angle:type20_c9h18no 37.500 110.700 + angle_coeff @angle:type21_c9h18no 37.500 110.700 + angle_coeff @angle:type22_c9h18no 37.500 110.700 + angle_coeff @angle:type23_c9h18no 37.500 110.700 + angle_coeff @angle:type24_c9h18no 37.500 110.700 + angle_coeff @angle:type25_c9h18no 37.500 110.700 + angle_coeff @angle:type26_c9h18no 37.500 110.700 + angle_coeff @angle:type27_c9h18no 37.500 110.700 + angle_coeff @angle:type28_c9h18no 50.000 118.000 + angle_coeff @angle:type29_c9h18no 58.350 112.700 + angle_coeff @angle:type30_c9h18no 58.350 112.700 + angle_coeff @angle:type31_c9h18no 37.500 110.700 + angle_coeff @angle:type32_c9h18no 37.500 110.700 + angle_coeff @angle:type33_c9h18no 37.500 110.700 + angle_coeff @angle:type34_c9h18no 37.500 110.700 + angle_coeff @angle:type35_c9h18no 37.500 110.700 + angle_coeff @angle:type36_c9h18no 37.500 110.700 + angle_coeff @angle:type37_c9h18no 45.260 118.670 + angle_coeff @angle:type38_c9h18no 80.000 109.700 + angle_coeff @angle:type39_c9h18no 58.350 112.700 + angle_coeff @angle:type40_c9h18no 80.000 109.700 + angle_coeff @angle:type41_c9h18no 58.350 112.700 + angle_coeff @angle:type42_c9h18no 33.000 107.800 + angle_coeff @angle:type43_c9h18no 33.000 107.800 + angle_coeff @angle:type44_c9h18no 33.000 107.800 + angle_coeff @angle:type45_c9h18no 33.000 107.800 + angle_coeff @angle:type46_c9h18no 33.000 107.800 + angle_coeff @angle:type47_c9h18no 33.000 107.800 + angle_coeff @angle:type48_c9h18no 33.000 107.800 + angle_coeff @angle:type49_c9h18no 33.000 107.800 + angle_coeff @angle:type50_c9h18no 33.000 107.800 + angle_coeff @angle:type51_c9h18no 33.000 107.800 + angle_coeff @angle:type52_c9h18no 33.000 107.800 + angle_coeff @angle:type53_c9h18no 33.000 107.800 + angle_coeff @angle:type54_c9h18no 33.000 107.800 + angle_coeff @angle:type55_c9h18no 33.000 107.800 + angle_coeff @angle:type56_c9h18no 33.000 107.800 + angle_coeff @angle:type57_c9h18no 80.000 109.700 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_c9h18no opls 1.572 0.159 0.200 0.000 + dihedral_coeff @dihedral:type2_c9h18no opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type3_c9h18no opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type4_c9h18no opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type5_c9h18no opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type6_c9h18no opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type7_c9h18no opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type8_c9h18no opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type9_c9h18no opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type10_c9h18no opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type11_c9h18no opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type12_c9h18no opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type13_c9h18no opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type14_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type15_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type16_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type17_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type18_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type19_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type20_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type21_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type22_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type23_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type24_c9h18no opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type25_c9h18no opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type26_c9h18no opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type27_c9h18no opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type28_c9h18no opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type29_c9h18no opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type30_c9h18no opls 4.753 -0.734 0.000 0.000 + dihedral_coeff @dihedral:type31_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type32_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type33_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type34_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type35_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type36_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type37_c9h18no opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type38_c9h18no opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type39_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type40_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type41_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type42_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type43_c9h18no opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type44_c9h18no opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type45_c9h18no opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type46_c9h18no opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type47_c9h18no opls 0.000 0.400 0.000 0.000 + dihedral_coeff @dihedral:type48_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type49_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type50_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type51_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type52_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type53_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type54_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type55_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type56_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type57_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type58_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type59_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type60_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type61_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type62_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type63_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type64_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type65_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type66_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type67_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type68_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type69_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type70_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type71_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type72_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type73_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type74_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type75_c9h18no opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type76_c9h18no opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type77_c9h18no opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type78_c9h18no opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type79_c9h18no opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type80_c9h18no opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type81_c9h18no opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type82_c9h18no opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type83_c9h18no opls 0.000 0.000 0.464 0.000 + dihedral_coeff @dihedral:type84_c9h18no opls 1.572 0.159 0.200 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_c9h18no 2.500 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_n_c9h18no 14.007 + @atom:type2_c_c9h18no 12.011 + @atom:type3_c_c9h18no 12.011 + @atom:type4_c_c9h18no 12.011 + @atom:type5_c_c9h18no 12.011 + @atom:type6_c_c9h18no 12.011 + @atom:type7_o_c9h18no 15.999 + @atom:type8_c_c9h18no 12.011 + @atom:type9_c_c9h18no 12.011 + @atom:type10_c_c9h18no 12.011 + @atom:type11_c_c9h18no 12.011 + @atom:type12_h_c9h18no 1.008 + @atom:type13_h_c9h18no 1.008 + @atom:type14_h_c9h18no 1.008 + @atom:type15_h_c9h18no 1.008 + @atom:type16_h_c9h18no 1.008 + @atom:type17_h_c9h18no 1.008 + @atom:type18_h_c9h18no 1.008 + @atom:type19_h_c9h18no 1.008 + @atom:type20_h_c9h18no 1.008 + @atom:type21_h_c9h18no 1.008 + @atom:type22_h_c9h18no 1.008 + @atom:type23_h_c9h18no 1.008 + @atom:type24_h_c9h18no 1.008 + @atom:type25_h_c9h18no 1.008 + @atom:type26_h_c9h18no 1.008 + @atom:type27_h_c9h18no 1.008 + @atom:type28_h_c9h18no 1.008 + @atom:type29_h_c9h18no 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_n_c9h18no 0.479601 0.05400 0.64200 -0.68000 + $atom:id2 $mol:m1 @atom:type2_c_c9h18no -0.066023 1.27800 -0.03300 -0.18700 + $atom:id3 $mol:m1 @atom:type3_c_c9h18no -0.210986 1.03700 -1.56000 -0.07500 + $atom:id4 $mol:m1 @atom:type4_c_c9h18no -0.211760 -0.22800 -1.95300 0.71400 + $atom:id5 $mol:m1 @atom:type5_c_c9h18no -0.214898 -1.33300 -0.87900 0.71200 + $atom:id6 $mol:m1 @atom:type6_c_c9h18no -0.070437 -1.30400 0.07300 -0.51200 + $atom:id7 $mol:m1 @atom:type7_o_c9h18no -0.182495 0.17500 1.76300 -1.27000 + $atom:id8 $mol:m1 @atom:type8_c_c9h18no -0.249935 -1.71100 -0.65500 -1.81700 + $atom:id9 $mol:m1 @atom:type9_c_c9h18no -0.245562 -2.31300 1.22600 -0.26200 + $atom:id10 $mol:m1 @atom:type10_c_c9h18no -0.239685 1.68200 0.58800 1.17300 + $atom:id11 $mol:m1 @atom:type11_c_c9h18no -0.270058 2.43300 0.20800 -1.19500 + $atom:id12 $mol:m1 @atom:type12_h_c9h18no 0.141685 2.69100 1.26600 -1.28900 + $atom:id13 $mol:m1 @atom:type13_h_c9h18no 0.141685 2.18000 -0.13400 -2.20100 + $atom:id14 $mol:m1 @atom:type14_h_c9h18no 0.141685 3.35100 -0.30700 -0.90600 + $atom:id15 $mol:m1 @atom:type15_h_c9h18no 0.157148 1.90600 -2.06600 0.35600 + $atom:id16 $mol:m1 @atom:type16_h_c9h18no 0.157148 0.95700 -1.98600 -1.07800 + $atom:id17 $mol:m1 @atom:type17_h_c9h18no 0.137807 0.03600 -2.19100 1.74900 + $atom:id18 $mol:m1 @atom:type18_h_c9h18no 0.137807 -0.61900 -2.89300 0.31400 + $atom:id19 $mol:m1 @atom:type19_h_c9h18no 0.157871 -2.31000 -1.36300 0.81200 + $atom:id20 $mol:m1 @atom:type20_h_c9h18no 0.157871 -1.23700 -0.29100 1.62800 + $atom:id21 $mol:m1 @atom:type21_h_c9h18no 0.142609 -1.05500 -1.49100 -2.05900 + $atom:id22 $mol:m1 @atom:type22_h_c9h18no 0.142609 -1.68800 0.01600 -2.67900 + $atom:id23 $mol:m1 @atom:type23_h_c9h18no 0.142609 -2.72300 -1.06000 -1.76100 + $atom:id24 $mol:m1 @atom:type24_h_c9h18no 0.142575 -3.32600 0.85900 -0.08400 + $atom:id25 $mol:m1 @atom:type25_h_c9h18no 0.142575 -2.03800 1.83400 0.60200 + $atom:id26 $mol:m1 @atom:type26_h_c9h18no 0.142575 -2.37900 1.91200 -1.11000 + $atom:id27 $mol:m1 @atom:type27_h_c9h18no 0.145326 1.85200 1.66400 1.09300 + $atom:id28 $mol:m1 @atom:type28_h_c9h18no 0.145326 2.60400 0.15300 1.56300 + $atom:id29 $mol:m1 @atom:type29_h_c9h18no 0.005327 0.92300 0.45000 1.94300 + } + write("Data Bonds") { + $bond:id1 @bond:type1_c9h18no $atom:id2 $atom:id1 + $bond:id2 @bond:type2_c9h18no $atom:id3 $atom:id2 + $bond:id3 @bond:type3_c9h18no $atom:id4 $atom:id3 + $bond:id4 @bond:type4_c9h18no $atom:id5 $atom:id4 + $bond:id5 @bond:type5_c9h18no $atom:id6 $atom:id5 + $bond:id6 @bond:type6_c9h18no $atom:id7 $atom:id1 + $bond:id7 @bond:type7_c9h18no $atom:id8 $atom:id6 + $bond:id8 @bond:type8_c9h18no $atom:id9 $atom:id6 + $bond:id9 @bond:type9_c9h18no $atom:id10 $atom:id2 + $bond:id10 @bond:type10_c9h18no $atom:id11 $atom:id2 + $bond:id11 @bond:type11_c9h18no $atom:id12 $atom:id11 + $bond:id12 @bond:type12_c9h18no $atom:id13 $atom:id11 + $bond:id13 @bond:type13_c9h18no $atom:id14 $atom:id11 + $bond:id14 @bond:type14_c9h18no $atom:id15 $atom:id3 + $bond:id15 @bond:type15_c9h18no $atom:id16 $atom:id3 + $bond:id16 @bond:type16_c9h18no $atom:id17 $atom:id4 + $bond:id17 @bond:type17_c9h18no $atom:id18 $atom:id4 + $bond:id18 @bond:type18_c9h18no $atom:id19 $atom:id5 + $bond:id19 @bond:type19_c9h18no $atom:id20 $atom:id5 + $bond:id20 @bond:type20_c9h18no $atom:id21 $atom:id8 + $bond:id21 @bond:type21_c9h18no $atom:id22 $atom:id8 + $bond:id22 @bond:type22_c9h18no $atom:id23 $atom:id8 + $bond:id23 @bond:type23_c9h18no $atom:id24 $atom:id9 + $bond:id24 @bond:type24_c9h18no $atom:id25 $atom:id9 + $bond:id25 @bond:type25_c9h18no $atom:id26 $atom:id9 + $bond:id26 @bond:type26_c9h18no $atom:id27 $atom:id10 + $bond:id27 @bond:type27_c9h18no $atom:id28 $atom:id10 + $bond:id28 @bond:type28_c9h18no $atom:id29 $atom:id10 + $bond:id29 @bond:type29_c9h18no $atom:id6 $atom:id1 + } + write("Data Angles") { + $angle:id1 @angle:type1_c9h18no $atom:id3 $atom:id2 $atom:id1 + $angle:id2 @angle:type2_c9h18no $atom:id4 $atom:id3 $atom:id2 + $angle:id3 @angle:type3_c9h18no $atom:id5 $atom:id4 $atom:id3 + $angle:id4 @angle:type4_c9h18no $atom:id6 $atom:id5 $atom:id4 + $angle:id5 @angle:type5_c9h18no $atom:id7 $atom:id1 $atom:id2 + $angle:id6 @angle:type6_c9h18no $atom:id8 $atom:id6 $atom:id5 + $angle:id7 @angle:type7_c9h18no $atom:id9 $atom:id6 $atom:id5 + $angle:id8 @angle:type8_c9h18no $atom:id10 $atom:id2 $atom:id1 + $angle:id9 @angle:type9_c9h18no $atom:id11 $atom:id2 $atom:id1 + $angle:id10 @angle:type10_c9h18no $atom:id12 $atom:id11 $atom:id2 + $angle:id11 @angle:type11_c9h18no $atom:id13 $atom:id11 $atom:id2 + $angle:id12 @angle:type12_c9h18no $atom:id14 $atom:id11 $atom:id2 + $angle:id13 @angle:type13_c9h18no $atom:id15 $atom:id3 $atom:id2 + $angle:id14 @angle:type14_c9h18no $atom:id16 $atom:id3 $atom:id2 + $angle:id15 @angle:type15_c9h18no $atom:id17 $atom:id4 $atom:id3 + $angle:id16 @angle:type16_c9h18no $atom:id18 $atom:id4 $atom:id3 + $angle:id17 @angle:type17_c9h18no $atom:id19 $atom:id5 $atom:id4 + $angle:id18 @angle:type18_c9h18no $atom:id20 $atom:id5 $atom:id4 + $angle:id19 @angle:type19_c9h18no $atom:id21 $atom:id8 $atom:id6 + $angle:id20 @angle:type20_c9h18no $atom:id22 $atom:id8 $atom:id6 + $angle:id21 @angle:type21_c9h18no $atom:id23 $atom:id8 $atom:id6 + $angle:id22 @angle:type22_c9h18no $atom:id24 $atom:id9 $atom:id6 + $angle:id23 @angle:type23_c9h18no $atom:id25 $atom:id9 $atom:id6 + $angle:id24 @angle:type24_c9h18no $atom:id26 $atom:id9 $atom:id6 + $angle:id25 @angle:type25_c9h18no $atom:id27 $atom:id10 $atom:id2 + $angle:id26 @angle:type26_c9h18no $atom:id28 $atom:id10 $atom:id2 + $angle:id27 @angle:type27_c9h18no $atom:id29 $atom:id10 $atom:id2 + $angle:id28 @angle:type28_c9h18no $atom:id6 $atom:id1 $atom:id2 + $angle:id29 @angle:type29_c9h18no $atom:id10 $atom:id2 $atom:id3 + $angle:id30 @angle:type30_c9h18no $atom:id11 $atom:id2 $atom:id3 + $angle:id31 @angle:type31_c9h18no $atom:id15 $atom:id3 $atom:id4 + $angle:id32 @angle:type32_c9h18no $atom:id16 $atom:id3 $atom:id4 + $angle:id33 @angle:type33_c9h18no $atom:id17 $atom:id4 $atom:id5 + $angle:id34 @angle:type34_c9h18no $atom:id18 $atom:id4 $atom:id5 + $angle:id35 @angle:type35_c9h18no $atom:id19 $atom:id5 $atom:id6 + $angle:id36 @angle:type36_c9h18no $atom:id20 $atom:id5 $atom:id6 + $angle:id37 @angle:type37_c9h18no $atom:id7 $atom:id1 $atom:id6 + $angle:id38 @angle:type38_c9h18no $atom:id1 $atom:id6 $atom:id8 + $angle:id39 @angle:type39_c9h18no $atom:id9 $atom:id6 $atom:id8 + $angle:id40 @angle:type40_c9h18no $atom:id1 $atom:id6 $atom:id9 + $angle:id41 @angle:type41_c9h18no $atom:id11 $atom:id2 $atom:id10 + $angle:id42 @angle:type42_c9h18no $atom:id13 $atom:id11 $atom:id12 + $angle:id43 @angle:type43_c9h18no $atom:id14 $atom:id11 $atom:id12 + $angle:id44 @angle:type44_c9h18no $atom:id14 $atom:id11 $atom:id13 + $angle:id45 @angle:type45_c9h18no $atom:id16 $atom:id3 $atom:id15 + $angle:id46 @angle:type46_c9h18no $atom:id18 $atom:id4 $atom:id17 + $angle:id47 @angle:type47_c9h18no $atom:id20 $atom:id5 $atom:id19 + $angle:id48 @angle:type48_c9h18no $atom:id22 $atom:id8 $atom:id21 + $angle:id49 @angle:type49_c9h18no $atom:id23 $atom:id8 $atom:id21 + $angle:id50 @angle:type50_c9h18no $atom:id23 $atom:id8 $atom:id22 + $angle:id51 @angle:type51_c9h18no $atom:id25 $atom:id9 $atom:id24 + $angle:id52 @angle:type52_c9h18no $atom:id26 $atom:id9 $atom:id24 + $angle:id53 @angle:type53_c9h18no $atom:id26 $atom:id9 $atom:id25 + $angle:id54 @angle:type54_c9h18no $atom:id28 $atom:id10 $atom:id27 + $angle:id55 @angle:type55_c9h18no $atom:id29 $atom:id10 $atom:id27 + $angle:id56 @angle:type56_c9h18no $atom:id29 $atom:id10 $atom:id28 + $angle:id57 @angle:type57_c9h18no $atom:id5 $atom:id6 $atom:id1 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_c9h18no $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_c9h18no $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_c9h18no $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_c9h18no $atom:id7 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id5 @dihedral:type5_c9h18no $atom:id8 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id6 @dihedral:type6_c9h18no $atom:id9 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id7 @dihedral:type7_c9h18no $atom:id10 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id8 @dihedral:type8_c9h18no $atom:id11 $atom:id2 $atom:id1 $atom:id6 + $dihedral:id9 @dihedral:type9_c9h18no $atom:id12 $atom:id11 $atom:id2 $atom:id1 + $dihedral:id10 @dihedral:type10_c9h18no $atom:id13 $atom:id11 $atom:id2 $atom:id1 + $dihedral:id11 @dihedral:type11_c9h18no $atom:id14 $atom:id11 $atom:id2 $atom:id1 + $dihedral:id12 @dihedral:type12_c9h18no $atom:id15 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id13 @dihedral:type13_c9h18no $atom:id16 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id14 @dihedral:type14_c9h18no $atom:id17 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id15 @dihedral:type15_c9h18no $atom:id18 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id16 @dihedral:type16_c9h18no $atom:id19 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id17 @dihedral:type17_c9h18no $atom:id20 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id18 @dihedral:type18_c9h18no $atom:id21 $atom:id8 $atom:id6 $atom:id5 + $dihedral:id19 @dihedral:type19_c9h18no $atom:id22 $atom:id8 $atom:id6 $atom:id5 + $dihedral:id20 @dihedral:type20_c9h18no $atom:id23 $atom:id8 $atom:id6 $atom:id5 + $dihedral:id21 @dihedral:type21_c9h18no $atom:id24 $atom:id9 $atom:id6 $atom:id5 + $dihedral:id22 @dihedral:type22_c9h18no $atom:id25 $atom:id9 $atom:id6 $atom:id5 + $dihedral:id23 @dihedral:type23_c9h18no $atom:id26 $atom:id9 $atom:id6 $atom:id5 + $dihedral:id24 @dihedral:type24_c9h18no $atom:id27 $atom:id10 $atom:id2 $atom:id1 + $dihedral:id25 @dihedral:type25_c9h18no $atom:id28 $atom:id10 $atom:id2 $atom:id1 + $dihedral:id26 @dihedral:type26_c9h18no $atom:id29 $atom:id10 $atom:id2 $atom:id1 + $dihedral:id27 @dihedral:type27_c9h18no $atom:id5 $atom:id6 $atom:id1 $atom:id2 + $dihedral:id28 @dihedral:type28_c9h18no $atom:id8 $atom:id6 $atom:id1 $atom:id2 + $dihedral:id29 @dihedral:type29_c9h18no $atom:id9 $atom:id6 $atom:id1 $atom:id2 + $dihedral:id30 @dihedral:type30_c9h18no $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id31 @dihedral:type31_c9h18no $atom:id27 $atom:id10 $atom:id2 $atom:id3 + $dihedral:id32 @dihedral:type32_c9h18no $atom:id28 $atom:id10 $atom:id2 $atom:id3 + $dihedral:id33 @dihedral:type33_c9h18no $atom:id29 $atom:id10 $atom:id2 $atom:id3 + $dihedral:id34 @dihedral:type34_c9h18no $atom:id12 $atom:id11 $atom:id2 $atom:id3 + $dihedral:id35 @dihedral:type35_c9h18no $atom:id13 $atom:id11 $atom:id2 $atom:id3 + $dihedral:id36 @dihedral:type36_c9h18no $atom:id14 $atom:id11 $atom:id2 $atom:id3 + $dihedral:id37 @dihedral:type37_c9h18no $atom:id10 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id38 @dihedral:type38_c9h18no $atom:id11 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id39 @dihedral:type39_c9h18no $atom:id15 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id40 @dihedral:type40_c9h18no $atom:id16 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id41 @dihedral:type41_c9h18no $atom:id17 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id42 @dihedral:type42_c9h18no $atom:id18 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id43 @dihedral:type43_c9h18no $atom:id10 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id44 @dihedral:type44_c9h18no $atom:id11 $atom:id2 $atom:id1 $atom:id7 + $dihedral:id45 @dihedral:type45_c9h18no $atom:id5 $atom:id6 $atom:id1 $atom:id7 + $dihedral:id46 @dihedral:type46_c9h18no $atom:id8 $atom:id6 $atom:id1 $atom:id7 + $dihedral:id47 @dihedral:type47_c9h18no $atom:id9 $atom:id6 $atom:id1 $atom:id7 + $dihedral:id48 @dihedral:type48_c9h18no $atom:id19 $atom:id5 $atom:id6 $atom:id8 + $dihedral:id49 @dihedral:type49_c9h18no $atom:id20 $atom:id5 $atom:id6 $atom:id8 + $dihedral:id50 @dihedral:type50_c9h18no $atom:id24 $atom:id9 $atom:id6 $atom:id8 + $dihedral:id51 @dihedral:type51_c9h18no $atom:id25 $atom:id9 $atom:id6 $atom:id8 + $dihedral:id52 @dihedral:type52_c9h18no $atom:id26 $atom:id9 $atom:id6 $atom:id8 + $dihedral:id53 @dihedral:type53_c9h18no $atom:id19 $atom:id5 $atom:id6 $atom:id9 + $dihedral:id54 @dihedral:type54_c9h18no $atom:id20 $atom:id5 $atom:id6 $atom:id9 + $dihedral:id55 @dihedral:type55_c9h18no $atom:id21 $atom:id8 $atom:id6 $atom:id9 + $dihedral:id56 @dihedral:type56_c9h18no $atom:id22 $atom:id8 $atom:id6 $atom:id9 + $dihedral:id57 @dihedral:type57_c9h18no $atom:id23 $atom:id8 $atom:id6 $atom:id9 + $dihedral:id58 @dihedral:type58_c9h18no $atom:id15 $atom:id3 $atom:id2 $atom:id10 + $dihedral:id59 @dihedral:type59_c9h18no $atom:id16 $atom:id3 $atom:id2 $atom:id10 + $dihedral:id60 @dihedral:type60_c9h18no $atom:id12 $atom:id11 $atom:id2 $atom:id10 + $dihedral:id61 @dihedral:type61_c9h18no $atom:id13 $atom:id11 $atom:id2 $atom:id10 + $dihedral:id62 @dihedral:type62_c9h18no $atom:id14 $atom:id11 $atom:id2 $atom:id10 + $dihedral:id63 @dihedral:type63_c9h18no $atom:id15 $atom:id3 $atom:id2 $atom:id11 + $dihedral:id64 @dihedral:type64_c9h18no $atom:id16 $atom:id3 $atom:id2 $atom:id11 + $dihedral:id65 @dihedral:type65_c9h18no $atom:id27 $atom:id10 $atom:id2 $atom:id11 + $dihedral:id66 @dihedral:type66_c9h18no $atom:id28 $atom:id10 $atom:id2 $atom:id11 + $dihedral:id67 @dihedral:type67_c9h18no $atom:id29 $atom:id10 $atom:id2 $atom:id11 + $dihedral:id68 @dihedral:type68_c9h18no $atom:id17 $atom:id4 $atom:id3 $atom:id15 + $dihedral:id69 @dihedral:type69_c9h18no $atom:id18 $atom:id4 $atom:id3 $atom:id15 + $dihedral:id70 @dihedral:type70_c9h18no $atom:id17 $atom:id4 $atom:id3 $atom:id16 + $dihedral:id71 @dihedral:type71_c9h18no $atom:id18 $atom:id4 $atom:id3 $atom:id16 + $dihedral:id72 @dihedral:type72_c9h18no $atom:id19 $atom:id5 $atom:id4 $atom:id17 + $dihedral:id73 @dihedral:type73_c9h18no $atom:id20 $atom:id5 $atom:id4 $atom:id17 + $dihedral:id74 @dihedral:type74_c9h18no $atom:id19 $atom:id5 $atom:id4 $atom:id18 + $dihedral:id75 @dihedral:type75_c9h18no $atom:id20 $atom:id5 $atom:id4 $atom:id18 + $dihedral:id76 @dihedral:type76_c9h18no $atom:id1 $atom:id6 $atom:id5 $atom:id19 + $dihedral:id77 @dihedral:type77_c9h18no $atom:id1 $atom:id6 $atom:id5 $atom:id20 + $dihedral:id78 @dihedral:type78_c9h18no $atom:id1 $atom:id6 $atom:id8 $atom:id21 + $dihedral:id79 @dihedral:type79_c9h18no $atom:id1 $atom:id6 $atom:id8 $atom:id22 + $dihedral:id80 @dihedral:type80_c9h18no $atom:id1 $atom:id6 $atom:id8 $atom:id23 + $dihedral:id81 @dihedral:type81_c9h18no $atom:id1 $atom:id6 $atom:id9 $atom:id24 + $dihedral:id82 @dihedral:type82_c9h18no $atom:id1 $atom:id6 $atom:id9 $atom:id25 + $dihedral:id83 @dihedral:type83_c9h18no $atom:id1 $atom:id6 $atom:id9 $atom:id26 + $dihedral:id84 @dihedral:type84_c9h18no $atom:id4 $atom:id5 $atom:id6 $atom:id1 + } + write("Data Impropers") { + $improper:id1 @improper:type1_c9h18no $atom:id2 $atom:id1 $atom:id6 $atom:id7 + } +} # end of "C9H18NO inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C9H18NO.mae b/electrolytes/ff/C9H18NO.mae new file mode 100644 index 0000000..4ba3504 --- /dev/null +++ b/electrolytes/ff/C9H18NO.mae @@ -0,0 +1,161 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_entry_name + i_m_Source_File_Index + s_m_Source_Path + s_m_Source_File + s_pdb_PDB_format_version + s_m_job_name + i_j_Geometry_convergence_category + i_j_Number_of_canonical_orbitals + i_m_Spin_multiplicity + r_j_Final_Energy + r_j_Gas_Phase_Energy + r_j_S2_Value + r_j_alpha_HOMO + r_j_alpha_LUMO + r_j_beta_HOMO + r_j_beta_LUMO + s_j_Jaguar_input_file + s_j_Jaguar_log_file + s_j_Jaguar_mae_file + s_j_Jaguar_output_file + s_j_Jaguar_restart_input_file + s_j_Jaguar_restart_mae_file + s_j_QM_Basis + s_j_QM_Method + s_j_Task + s_m_subgroup_title + s_m_subgroupid + b_m_subgroup_collapsed + i_m_ct_format + ::: + "" + 326 + monomers.1 + 1 + /Users/levineds/jag_opt_wB97M-V_DEF2-TZVPD + jag_opt_wB97M-V_DEF2-TZVPD.01.mae + 3.0 + jag_opt_wB97M-V_DEF2-TZVPD + 3 + 512 + 2 + -483.669255222443 + -483.669255222443 + 0.754012773674255 + -0.288040612957612 + 0.0412807285377026 + -0.343996675026258 + 0.0318172562847479 + /Users/levineds/jag_opt_wB97M-V_DEF2-TZVPD/jag_opt_wB97M-V_DEF2-TZVPD.in + /Users/levineds/jag_opt_wB97M-V_DEF2-TZVPD/jag_opt_wB97M-V_DEF2-TZVPD.log + /Users/levineds/jag_opt_wB97M-V_DEF2-TZVPD/jag_opt_wB97M-V_DEF2-TZVPD.mae + /Users/levineds/jag_opt_wB97M-V_DEF2-TZVPD/jag_opt_wB97M-V_DEF2-TZVPD.out + /Users/levineds/jag_opt_wB97M-V_DEF2-TZVPD/jag_opt_wB97M-V_DEF2-TZVPD.01.in + /Users/levineds/jag_opt_wB97M-V_DEF2-TZVPD/jag_opt_wB97M-V_DEF2-TZVPD.01.mae + def2-tzvpd + UDFT(wb97m-v) + Optimization + jag_opt_wB97M-V_DEF2-TZVPD.01 + jag_opt_wB97M-V_DEF2-TZVPD.01 + 0 + 2 + m_atom[29] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + s_m_color_rgb + s_m_atom_name + r_ffio_custom_charge + r_m_pdb_occupancy + i_m_pdb_convert_problem + i_pdb_PDB_serial + ::: + 1 3 1.762084 -0.801749 -1.085160 1 B 24 -0.54838 -0.54838 "AAA " " C1 " 6 808080 C1 -0.54837844601224 1 4 1 + 2 3 1.325358 0.047762 0.105239 1 B 24 0.55604 0.55604 "AAA " " C2 " 6 808080 C2 0.556044992560369 1 4 2 + 3 3 0.992331 1.472029 -0.317218 1 B 24 -0.30896 -0.30896 "AAA " " C3 " 6 808080 C3 -0.308956761728329 1 4 3 + 4 3 -0.328363 1.577587 -1.051946 1 B 24 0.13154 0.13154 "AAA " " C4 " 6 808080 C4 0.131540468198944 1 4 4 + 5 3 -1.432346 1.086974 -0.137710 1 B 24 -0.30923 -0.30923 "AAA " " C5 " 6 808080 C5 -0.309234201347492 1 4 5 + 6 3 -1.245957 -0.360664 0.295204 1 B 24 0.55661 0.55661 "AAA " " C6 " 6 808080 C6 0.556613814793214 1 4 6 + 7 26 0.146737 -0.578217 0.743480 1 B 38 -0.03685 -0.03685 "AAA " " N1 " 7 2E2EFF N7 -0.0368457604692751 1 4 7 + 8 18 0.365072 -1.673220 1.349069 1 B 70 -0.37548 -0.37548 "AAA " " O1 " 8 FF2E2E O8 -0.375484903438224 1 4 8 + 9 3 -2.152395 -0.658220 1.477828 1 B 24 -0.44937 -0.44937 "AAA " " C7 " 6 808080 C9 -0.449371335564131 1 4 9 + 10 3 -1.565311 -1.330089 -0.839565 1 B 24 -0.54875 -0.54875 "AAA " " C8 " 6 808080 C10 -0.548751805016519 1 4 10 + 11 3 2.439055 0.071662 1.138560 1 B 24 -0.44909 -0.44909 "AAA " " C9 " 6 808080 C11 -0.449088698341122 1 4 11 + 12 41 1.063383 -0.735907 -1.915444 1 B 21 0.13762 0.13762 "AAA " " H1 " 1 FFFFFF H12 0.137616490168479 1 4 12 + 13 41 1.840377 -1.841421 -0.774217 1 B 21 0.14803 0.14803 "AAA " " H2 " 1 FFFFFF H13 0.14803429022178 1 4 13 + 14 41 2.737457 -0.463987 -1.433277 1 B 21 0.13156 0.13156 "AAA " " H3 " 1 FFFFFF H14 0.131559288850498 1 4 14 + 15 41 0.946992 2.096639 0.578195 1 B 21 0.06741 0.06741 "AAA " " H4 " 1 FFFFFF H15 0.0674062205988622 1 4 15 + 16 41 1.819027 1.840228 -0.925243 1 B 21 0.07798 0.07798 "AAA " " H5 " 1 FFFFFF H16 0.0779759621217424 1 4 16 + 17 41 -0.303757 0.993292 -1.972807 1 B 21 -0.02955 -0.02955 "AAA " " H6 " 1 FFFFFF H17 -0.0295506606356261 1 4 17 + 18 41 -0.513936 2.610783 -1.343087 1 B 21 0.02077 0.02077 "AAA " " H7 " 1 FFFFFF H18 0.0207746397817022 1 4 18 + 19 41 -2.410607 1.168566 -0.612087 1 B 21 0.07803 0.07803 "AAA " " H8 " 1 FFFFFF H19 0.078029462093203 1 4 19 + 20 41 -1.453533 1.715236 0.756046 1 B 21 0.06746 0.06746 "AAA " " H9 " 1 FFFFFF H20 0.0674611734320121 1 4 20 + 21 41 -2.080364 -1.702792 1.764044 1 B 21 0.12683 0.12683 "AAA " " H10" 1 FFFFFF H21 0.126827359944437 1 4 21 + 22 41 -1.870838 -0.044277 2.331854 1 B 21 0.10365 0.10365 "AAA " " H11" 1 FFFFFF H22 0.103645433625328 1 4 22 + 23 41 -3.181284 -0.429387 1.202645 1 B 21 0.10223 0.10223 "AAA " " H12" 1 FFFFFF H23 0.102225585950976 1 4 23 + 24 41 -1.047771 -1.070611 -1.759740 1 B 21 0.13770 0.13770 "AAA " " H13" 1 FFFFFF H24 0.137696524353426 1 4 24 + 25 41 -1.273536 -2.335892 -0.544685 1 B 21 0.14814 0.14814 "AAA " " H14" 1 FFFFFF H25 0.148139194744329 1 4 25 + 26 41 -2.636649 -1.317698 -1.036282 1 B 21 0.13155 0.13155 "AAA " " H15" 1 FFFFFF H26 0.13155457367066 1 4 26 + 27 41 3.297070 0.598968 0.723283 1 B 21 0.10225 0.10225 "AAA " " H16" 1 FFFFFF H27 0.102249510634973 1 4 27 + 28 41 2.733487 -0.937321 1.409593 1 B 21 0.12672 0.12672 "AAA " " H17" 1 FFFFFF H28 0.126720182994348 1 4 28 + 29 41 2.107841 0.589738 2.037153 1 B 21 0.10355 0.10355 "AAA " " H18" 1 FFFFFF H29 0.103547403813679 1 4 29 + ::: + } + m_bond[29] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 1 + 2 1 12 1 + 3 1 13 1 + 4 1 14 1 + 5 2 3 1 + 6 2 7 1 + 7 2 11 1 + 8 3 4 1 + 9 3 15 1 + 10 3 16 1 + 11 4 5 1 + 12 4 17 1 + 13 4 18 1 + 14 5 6 1 + 15 5 19 1 + 16 5 20 1 + 17 6 7 1 + 18 6 9 1 + 19 6 10 1 + 20 7 8 1 + 21 9 21 1 + 22 9 22 1 + 23 9 23 1 + 24 10 24 1 + 25 10 25 1 + 26 10 26 1 + 27 11 27 1 + 28 11 28 1 + 29 11 29 1 + ::: + } +} + diff --git a/electrolytes/ff/C9H18NO.pdb b/electrolytes/ff/C9H18NO.pdb new file mode 100644 index 0000000..4ae4198 --- /dev/null +++ b/electrolytes/ff/C9H18NO.pdb @@ -0,0 +1,62 @@ +REMARK 1 PDBFIXER FROM: C9H18NO.openmm.pdb +REMARK 1 CREATED WITH OPENMM 7.7, 2024-07-10 +HETATM 1 N00 UNK 1 0.054 0.642 -0.680 1.00 0.00 N +HETATM 2 C01 UNK 1 1.278 -0.033 -0.187 1.00 0.00 C +HETATM 3 C02 UNK 1 1.037 -1.560 -0.075 1.00 0.00 C +HETATM 4 C03 UNK 1 -0.228 -1.953 0.714 1.00 0.00 C +HETATM 5 C04 UNK 1 -1.333 -0.879 0.712 1.00 0.00 C +HETATM 6 C05 UNK 1 -1.304 0.073 -0.512 1.00 0.00 C +HETATM 7 O06 UNK 1 0.175 1.763 -1.270 1.00 0.00 O +HETATM 8 C07 UNK 1 -1.711 -0.655 -1.817 1.00 0.00 C +HETATM 9 C08 UNK 1 -2.313 1.226 -0.262 1.00 0.00 C +HETATM 10 C09 UNK 1 1.682 0.588 1.173 1.00 0.00 C +HETATM 11 C0A UNK 1 2.433 0.208 -1.195 1.00 0.00 C +HETATM 12 H0B UNK 1 2.691 1.266 -1.289 1.00 0.00 H +HETATM 13 H0C UNK 1 2.180 -0.134 -2.201 1.00 0.00 H +HETATM 14 H0D UNK 1 3.351 -0.307 -0.906 1.00 0.00 H +HETATM 15 H0E UNK 1 1.906 -2.066 0.356 1.00 0.00 H +HETATM 16 H0F UNK 1 0.957 -1.986 -1.078 1.00 0.00 H +HETATM 17 H0G UNK 1 0.036 -2.191 1.749 1.00 0.00 H +HETATM 18 H0H UNK 1 -0.619 -2.893 0.314 1.00 0.00 H +HETATM 19 H0I UNK 1 -2.310 -1.363 0.812 1.00 0.00 H +HETATM 20 H0J UNK 1 -1.237 -0.291 1.628 1.00 0.00 H +HETATM 21 H0K UNK 1 -1.055 -1.491 -2.059 1.00 0.00 H +HETATM 22 H0M UNK 1 -1.688 0.016 -2.679 1.00 0.00 H +HETATM 23 H0N UNK 1 -2.723 -1.060 -1.761 1.00 0.00 H +HETATM 24 H0O UNK 1 -3.326 0.859 -0.084 1.00 0.00 H +HETATM 25 H0P UNK 1 -2.038 1.834 0.602 1.00 0.00 H +HETATM 26 H0Q UNK 1 -2.379 1.912 -1.110 1.00 0.00 H +HETATM 27 H0R UNK 1 1.852 1.664 1.093 1.00 0.00 H +HETATM 28 H0S UNK 1 2.604 0.153 1.563 1.00 0.00 H +HETATM 29 H0T UNK 1 0.923 0.450 1.943 1.00 0.00 H +TER 30 UNK 1 +CONECT 1 7 +COONECT 1 6 +CONECT 1 2 +CONECT 2 10 +CONECT 2 3 +CONECT 2 11 +CONECT 3 4 +CONECT 3 16 +CONECT 3 15 +CONECT 4 18 +CONECT 4 17 +CONECT 4 5 +CONECT 5 19 +CONECT 5 6 +CONECT 5 20 +CONECT 6 8 +CONECT 6 9 +CONECT 8 23 +CONECT 8 22 +CONECT 8 21 +CONECT 9 25 +CONECT 9 24 +CONECT 9 26 +CONECT 10 28 +CONECT 10 27 +CONECT 10 29 +CONECT 11 14 +CONECT 11 13 +CONECT 11 12 +END diff --git a/electrolytes/ff/C9H19NO.pdb b/electrolytes/ff/C9H19NO.pdb new file mode 100644 index 0000000..a47d716 --- /dev/null +++ b/electrolytes/ff/C9H19NO.pdb @@ -0,0 +1,65 @@ +TITLE C9H19NO +REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +HETATM 1 C1 UNL 1 1.755 -0.820 -1.070 1.00 0.00 C +HETATM 2 C2 UNL 1 1.310 0.047 0.138 1.00 0.00 C +HETATM 3 C3 UNL 1 1.008 1.498 -0.319 1.00 0.00 C +HETATM 4 C4 UNL 1 -0.334 1.620 -1.034 1.00 0.00 C +HETATM 5 C5 UNL 1 -1.456 1.106 -0.137 1.00 0.00 C +HETATM 6 C6 UNL 1 -1.227 -0.356 0.326 1.00 0.00 C +HETATM 7 N1 UNL 1 0.149 -0.528 0.875 1.00 0.00 N +HETATM 8 O1 UNL 1 0.379 -1.833 1.181 1.00 0.00 O +HETATM 9 C7 UNL 1 -2.223 -0.637 1.472 1.00 0.00 C +HETATM 10 C8 UNL 1 -1.551 -1.346 -0.825 1.00 0.00 C +HETATM 11 C9 UNL 1 2.498 0.114 1.123 1.00 0.00 C +HETATM 12 H1 UNL 1 1.064 -0.750 -1.926 1.00 0.00 H +HETATM 13 H2 UNL 1 1.867 -1.888 -0.788 1.00 0.00 H +HETATM 14 H3 UNL 1 2.741 -0.473 -1.448 1.00 0.00 H +HETATM 15 H4 UNL 1 0.988 2.176 0.564 1.00 0.00 H +HETATM 16 H5 UNL 1 1.813 1.866 -0.993 1.00 0.00 H +HETATM 17 H6 UNL 1 -0.320 1.082 -2.003 1.00 0.00 H +HETATM 18 H7 UNL 1 -0.521 2.692 -1.264 1.00 0.00 H +HETATM 19 H8 UNL 1 -2.423 1.192 -0.680 1.00 0.00 H +HETATM 20 H9 UNL 1 -1.519 1.778 0.749 1.00 0.00 H +HETATM 21 H10 UNL 1 -2.165 -1.699 1.796 1.00 0.00 H +HETATM 22 H11 UNL 1 -1.994 0.002 2.352 1.00 0.00 H +HETATM 23 H12 UNL 1 -3.268 -0.430 1.153 1.00 0.00 H +HETATM 24 H13 UNL 1 -1.045 -1.086 -1.770 1.00 0.00 H +HETATM 25 H14 UNL 1 -1.286 -2.389 -0.554 1.00 0.00 H +HETATM 26 H15 UNL 1 -2.640 -1.328 -1.050 1.00 0.00 H +HETATM 27 H16 UNL 1 3.371 0.625 0.662 1.00 0.00 H +HETATM 28 H17 UNL 1 2.818 -0.906 1.428 1.00 0.00 H +HETATM 29 H18 UNL 1 2.212 0.671 2.041 1.00 0.00 H +HETATM 30 HO1 UNL 1 -0.376 -2.189 1.655 1.00 0.00 H +CONECT 1 2 12 13 14 +CONECT 2 1 3 7 11 +CONECT 3 2 4 15 16 +CONECT 4 3 5 17 18 +CONECT 5 4 6 19 20 +CONECT 6 5 7 9 10 +CONECT 7 2 6 8 +CONECT 8 7 30 +CONECT 9 6 21 22 23 +CONECT 10 6 24 25 26 +CONECT 11 2 27 28 29 +CONECT 12 1 +CONECT 13 1 +CONECT 14 1 +CONECT 15 3 +CONECT 16 3 +CONECT 17 4 +CONECT 18 4 +CONECT 19 5 +CONECT 20 5 +CONECT 21 9 +CONECT 22 9 +CONECT 23 9 +CONECT 24 10 +CONECT 25 10 +CONECT 26 10 +CONECT 27 11 +CONECT 28 11 +CONECT 29 11 +CONECT 30 8 +END diff --git a/electrolytes/ff/C9H20N+piper.lt b/electrolytes/ff/C9H20N+piper.lt new file mode 100644 index 0000000..6aad23f --- /dev/null +++ b/electrolytes/ff/C9H20N+piper.lt @@ -0,0 +1,520 @@ +C9H20N+piper inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_a2b77 @atom:type1_c_unk_a2b77 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_a2b77 @atom:type2_c_unk_a2b77 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_a2b77 @atom:type3_c_unk_a2b77 0.066 3.5000000 + pair_coeff @atom:type4_n_unk_a2b77 @atom:type4_n_unk_a2b77 0.170 3.2500000 + pair_coeff @atom:type5_c_unk_a2b77 @atom:type5_c_unk_a2b77 0.066 3.5000000 + pair_coeff @atom:type6_c_unk_a2b77 @atom:type6_c_unk_a2b77 0.066 3.5000000 + pair_coeff @atom:type7_c_unk_a2b77 @atom:type7_c_unk_a2b77 0.066 3.5000000 + pair_coeff @atom:type8_c_unk_a2b77 @atom:type8_c_unk_a2b77 0.066 3.5000000 + pair_coeff @atom:type9_c_unk_a2b77 @atom:type9_c_unk_a2b77 0.066 3.5000000 + pair_coeff @atom:type10_c_unk_a2b77 @atom:type10_c_unk_a2b77 0.066 3.5000000 + pair_coeff @atom:type11_h_unk_a2b77 @atom:type11_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_a2b77 @atom:type12_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_a2b77 @atom:type13_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_a2b77 @atom:type14_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_a2b77 @atom:type15_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_a2b77 @atom:type16_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_a2b77 @atom:type17_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_a2b77 @atom:type18_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type19_h_unk_a2b77 @atom:type19_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type20_h_unk_a2b77 @atom:type20_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type21_h_unk_a2b77 @atom:type21_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type22_h_unk_a2b77 @atom:type22_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type23_h_unk_a2b77 @atom:type23_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type24_h_unk_a2b77 @atom:type24_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type25_h_unk_a2b77 @atom:type25_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type26_h_unk_a2b77 @atom:type26_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type27_h_unk_a2b77 @atom:type27_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type28_h_unk_a2b77 @atom:type28_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type29_h_unk_a2b77 @atom:type29_h_unk_a2b77 0.030 2.5000000 + pair_coeff @atom:type30_h_unk_a2b77 @atom:type30_h_unk_a2b77 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_a2b77 268.0000 1.5290 + bond_coeff @bond:type2_unk_a2b77 268.0000 1.5290 + bond_coeff @bond:type3_unk_a2b77 367.0000 1.4710 + bond_coeff @bond:type4_unk_a2b77 367.0000 1.4710 + bond_coeff @bond:type5_unk_a2b77 268.0000 1.5290 + bond_coeff @bond:type6_unk_a2b77 268.0000 1.5290 + bond_coeff @bond:type7_unk_a2b77 268.0000 1.5290 + bond_coeff @bond:type8_unk_a2b77 367.0000 1.4710 + bond_coeff @bond:type9_unk_a2b77 367.0000 1.4710 + bond_coeff @bond:type10_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type11_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type12_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type13_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type14_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type15_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type16_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type17_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type18_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type19_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type20_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type21_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type22_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type23_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type24_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type25_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type26_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type27_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type28_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type29_unk_a2b77 340.0000 1.0900 + bond_coeff @bond:type30_unk_a2b77 268.0000 1.5290 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_a2b77 58.350 112.700 + angle_coeff @angle:type2_unk_a2b77 80.000 111.200 + angle_coeff @angle:type3_unk_a2b77 50.000 113.000 + angle_coeff @angle:type4_unk_a2b77 80.000 111.200 + angle_coeff @angle:type5_unk_a2b77 58.350 112.700 + angle_coeff @angle:type6_unk_a2b77 58.350 112.700 + angle_coeff @angle:type7_unk_a2b77 50.000 113.000 + angle_coeff @angle:type8_unk_a2b77 50.000 113.000 + angle_coeff @angle:type9_unk_a2b77 37.500 110.700 + angle_coeff @angle:type10_unk_a2b77 37.500 110.700 + angle_coeff @angle:type11_unk_a2b77 37.500 110.700 + angle_coeff @angle:type12_unk_a2b77 37.500 110.700 + angle_coeff @angle:type13_unk_a2b77 37.500 110.700 + angle_coeff @angle:type14_unk_a2b77 37.500 110.700 + angle_coeff @angle:type15_unk_a2b77 37.500 110.700 + angle_coeff @angle:type16_unk_a2b77 35.000 109.500 + angle_coeff @angle:type17_unk_a2b77 35.000 109.500 + angle_coeff @angle:type18_unk_a2b77 37.500 110.700 + angle_coeff @angle:type19_unk_a2b77 37.500 110.700 + angle_coeff @angle:type20_unk_a2b77 37.500 110.700 + angle_coeff @angle:type21_unk_a2b77 37.500 110.700 + angle_coeff @angle:type22_unk_a2b77 37.500 110.700 + angle_coeff @angle:type23_unk_a2b77 37.500 110.700 + angle_coeff @angle:type24_unk_a2b77 35.000 109.500 + angle_coeff @angle:type25_unk_a2b77 35.000 109.500 + angle_coeff @angle:type26_unk_a2b77 35.000 109.500 + angle_coeff @angle:type27_unk_a2b77 35.000 109.500 + angle_coeff @angle:type28_unk_a2b77 35.000 109.500 + angle_coeff @angle:type29_unk_a2b77 37.500 110.700 + angle_coeff @angle:type30_unk_a2b77 37.500 110.700 + angle_coeff @angle:type31_unk_a2b77 37.500 110.700 + angle_coeff @angle:type32_unk_a2b77 33.000 107.800 + angle_coeff @angle:type33_unk_a2b77 33.000 107.800 + angle_coeff @angle:type34_unk_a2b77 37.500 110.700 + angle_coeff @angle:type35_unk_a2b77 37.500 110.700 + angle_coeff @angle:type36_unk_a2b77 50.000 113.000 + angle_coeff @angle:type37_unk_a2b77 33.000 107.800 + angle_coeff @angle:type38_unk_a2b77 50.000 113.000 + angle_coeff @angle:type39_unk_a2b77 33.000 107.800 + angle_coeff @angle:type40_unk_a2b77 80.000 111.200 + angle_coeff @angle:type41_unk_a2b77 37.500 110.700 + angle_coeff @angle:type42_unk_a2b77 33.000 107.800 + angle_coeff @angle:type43_unk_a2b77 37.500 110.700 + angle_coeff @angle:type44_unk_a2b77 33.000 107.800 + angle_coeff @angle:type45_unk_a2b77 33.000 107.800 + angle_coeff @angle:type46_unk_a2b77 37.500 110.700 + angle_coeff @angle:type47_unk_a2b77 33.000 107.800 + angle_coeff @angle:type48_unk_a2b77 37.500 110.700 + angle_coeff @angle:type49_unk_a2b77 33.000 107.800 + angle_coeff @angle:type50_unk_a2b77 33.000 107.800 + angle_coeff @angle:type51_unk_a2b77 35.000 109.500 + angle_coeff @angle:type52_unk_a2b77 35.000 109.500 + angle_coeff @angle:type53_unk_a2b77 50.000 113.000 + angle_coeff @angle:type54_unk_a2b77 33.000 107.800 + angle_coeff @angle:type55_unk_a2b77 33.000 107.800 + angle_coeff @angle:type56_unk_a2b77 58.350 112.700 + angle_coeff @angle:type57_unk_a2b77 37.500 110.700 + angle_coeff @angle:type58_unk_a2b77 37.500 110.700 + angle_coeff @angle:type59_unk_a2b77 37.500 110.700 + angle_coeff @angle:type60_unk_a2b77 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_a2b77 opls 2.732 -0.229 0.485 0.000 + dihedral_coeff @dihedral:type2_unk_a2b77 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type3_unk_a2b77 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type4_unk_a2b77 opls 2.732 -0.229 0.485 0.000 + dihedral_coeff @dihedral:type5_unk_a2b77 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type6_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type7_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type8_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type9_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type11_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type12_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type13_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type14_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type15_unk_a2b77 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type16_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type17_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type18_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type19_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type20_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type21_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type22_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type23_unk_a2b77 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type24_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type25_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type26_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type27_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type28_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type29_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type30_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type31_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type32_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type33_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type34_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type35_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type36_unk_a2b77 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type37_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type38_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type39_unk_a2b77 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type40_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type41_unk_a2b77 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type42_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type43_unk_a2b77 opls 2.732 -0.229 0.485 0.000 + dihedral_coeff @dihedral:type44_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type45_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type46_unk_a2b77 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type47_unk_a2b77 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type48_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type49_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type50_unk_a2b77 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type51_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type52_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type53_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type54_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type55_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type56_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type57_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type58_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type59_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type60_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type61_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type62_unk_a2b77 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type63_unk_a2b77 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type64_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type65_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type66_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type67_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type68_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type69_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type70_unk_a2b77 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type71_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type72_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type73_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type74_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type75_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type76_unk_a2b77 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type77_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type78_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type79_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type80_unk_a2b77 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type81_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type82_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type83_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type84_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type85_unk_a2b77 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type86_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type87_unk_a2b77 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type88_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type89_unk_a2b77 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type90_unk_a2b77 opls 0.000 0.000 0.302 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type2_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type3_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type4_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type5_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type6_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type7_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type8_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type9_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type10_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type11_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type12_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type13_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type14_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type15_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type16_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type17_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type18_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type19_unk_a2b77 0.000 -1 2 + improper_coeff @improper:type20_unk_a2b77 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_a2b77 12.011 + @atom:type2_c_unk_a2b77 12.011 + @atom:type3_c_unk_a2b77 12.011 + @atom:type4_n_unk_a2b77 14.007 + @atom:type5_c_unk_a2b77 12.011 + @atom:type6_c_unk_a2b77 12.011 + @atom:type7_c_unk_a2b77 12.011 + @atom:type8_c_unk_a2b77 12.011 + @atom:type9_c_unk_a2b77 12.011 + @atom:type10_c_unk_a2b77 12.011 + @atom:type11_h_unk_a2b77 1.008 + @atom:type12_h_unk_a2b77 1.008 + @atom:type13_h_unk_a2b77 1.008 + @atom:type14_h_unk_a2b77 1.008 + @atom:type15_h_unk_a2b77 1.008 + @atom:type16_h_unk_a2b77 1.008 + @atom:type17_h_unk_a2b77 1.008 + @atom:type18_h_unk_a2b77 1.008 + @atom:type19_h_unk_a2b77 1.008 + @atom:type20_h_unk_a2b77 1.008 + @atom:type21_h_unk_a2b77 1.008 + @atom:type22_h_unk_a2b77 1.008 + @atom:type23_h_unk_a2b77 1.008 + @atom:type24_h_unk_a2b77 1.008 + @atom:type25_h_unk_a2b77 1.008 + @atom:type26_h_unk_a2b77 1.008 + @atom:type27_h_unk_a2b77 1.008 + @atom:type28_h_unk_a2b77 1.008 + @atom:type29_h_unk_a2b77 1.008 + @atom:type30_h_unk_a2b77 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_a2b77 -0.21430000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_a2b77 -0.18080000 -0.523 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_a2b77 -0.08740000 -1.065 1.00000 1.43031 + $atom:id4 $mol:m1 @atom:type4_n_unk_a2b77 -0.06090000 -2.620 1.00180 1.51954 + $atom:id5 $mol:m1 @atom:type5_c_unk_a2b77 -0.08320000 -3.185 -0.23988 0.81460 + $atom:id6 $mol:m1 @atom:type6_c_unk_a2b77 -0.18400000 -4.670 -0.43839 1.09277 + $atom:id7 $mol:m1 @atom:type7_c_unk_a2b77 -0.16980000 -4.972 -0.48542 2.58145 + $atom:id8 $mol:m1 @atom:type8_c_unk_a2b77 -0.18380000 -4.447 0.75929 3.28000 + $atom:id9 $mol:m1 @atom:type9_c_unk_a2b77 -0.08380000 -2.961 0.96027 3.02673 + $atom:id10 $mol:m1 @atom:type10_c_unk_a2b77 -0.14520000 -3.160 2.29046 0.89547 + $atom:id11 $mol:m1 @atom:type11_h_unk_a2b77 0.09750000 1.377 0.95276 -1.02679 + $atom:id12 $mol:m1 @atom:type12_h_unk_a2b77 0.09750000 1.393 0.13674 0.54618 + $atom:id13 $mol:m1 @atom:type13_h_unk_a2b77 0.09750000 1.391 1.91165 0.46294 + $atom:id14 $mol:m1 @atom:type14_h_unk_a2b77 0.10080000 -0.862 0.11385 -0.54558 + $atom:id15 $mol:m1 @atom:type15_h_unk_a2b77 0.10080000 -0.861 1.88128 -0.55265 + $atom:id16 $mol:m1 @atom:type16_h_unk_a2b77 0.13110000 -0.718 1.88598 1.97597 + $atom:id17 $mol:m1 @atom:type17_h_unk_a2b77 0.13110000 -0.720 0.10490 1.96272 + $atom:id18 $mol:m1 @atom:type18_h_unk_a2b77 0.13250000 -2.610 -1.10192 1.17340 + $atom:id19 $mol:m1 @atom:type19_h_unk_a2b77 0.13250000 -3.021 -0.12121 -0.26119 + $atom:id20 $mol:m1 @atom:type20_h_unk_a2b77 0.12060000 -4.997 -1.37659 0.62958 + $atom:id21 $mol:m1 @atom:type21_h_unk_a2b77 0.12060000 -5.255 0.35901 0.62145 + $atom:id22 $mol:m1 @atom:type22_h_unk_a2b77 0.11470000 -4.507 -1.37657 3.02169 + $atom:id23 $mol:m1 @atom:type23_h_unk_a2b77 0.11470000 -6.051 -0.57612 2.74024 + $atom:id24 $mol:m1 @atom:type24_h_unk_a2b77 0.12130000 -4.616 0.66468 4.35904 + $atom:id25 $mol:m1 @atom:type25_h_unk_a2b77 0.12130000 -5.019 1.63579 2.95652 + $atom:id26 $mol:m1 @atom:type26_h_unk_a2b77 0.13140000 -2.394 0.12845 3.46116 + $atom:id27 $mol:m1 @atom:type27_h_unk_a2b77 0.13140000 -2.608 1.89791 3.47007 + $atom:id28 $mol:m1 @atom:type28_h_unk_a2b77 0.13190000 -2.946 2.28246 -0.17543 + $atom:id29 $mol:m1 @atom:type29_h_unk_a2b77 0.13190000 -2.673 3.13931 1.38316 + $atom:id30 $mol:m1 @atom:type30_h_unk_a2b77 0.13190000 -4.241 2.34228 1.04105 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_a2b77 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_a2b77 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_a2b77 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_a2b77 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_a2b77 $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_a2b77 $atom:id7 $atom:id6 + $bond:id7 @bond:type7_unk_a2b77 $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_a2b77 $atom:id9 $atom:id4 + $bond:id9 @bond:type9_unk_a2b77 $atom:id10 $atom:id4 + $bond:id10 @bond:type10_unk_a2b77 $atom:id11 $atom:id1 + $bond:id11 @bond:type11_unk_a2b77 $atom:id12 $atom:id1 + $bond:id12 @bond:type12_unk_a2b77 $atom:id13 $atom:id1 + $bond:id13 @bond:type13_unk_a2b77 $atom:id14 $atom:id2 + $bond:id14 @bond:type14_unk_a2b77 $atom:id15 $atom:id2 + $bond:id15 @bond:type15_unk_a2b77 $atom:id16 $atom:id3 + $bond:id16 @bond:type16_unk_a2b77 $atom:id17 $atom:id3 + $bond:id17 @bond:type17_unk_a2b77 $atom:id18 $atom:id5 + $bond:id18 @bond:type18_unk_a2b77 $atom:id19 $atom:id5 + $bond:id19 @bond:type19_unk_a2b77 $atom:id20 $atom:id6 + $bond:id20 @bond:type20_unk_a2b77 $atom:id21 $atom:id6 + $bond:id21 @bond:type21_unk_a2b77 $atom:id22 $atom:id7 + $bond:id22 @bond:type22_unk_a2b77 $atom:id23 $atom:id7 + $bond:id23 @bond:type23_unk_a2b77 $atom:id24 $atom:id8 + $bond:id24 @bond:type24_unk_a2b77 $atom:id25 $atom:id8 + $bond:id25 @bond:type25_unk_a2b77 $atom:id26 $atom:id9 + $bond:id26 @bond:type26_unk_a2b77 $atom:id27 $atom:id9 + $bond:id27 @bond:type27_unk_a2b77 $atom:id28 $atom:id10 + $bond:id28 @bond:type28_unk_a2b77 $atom:id29 $atom:id10 + $bond:id29 @bond:type29_unk_a2b77 $atom:id30 $atom:id10 + $bond:id30 @bond:type30_unk_a2b77 $atom:id9 $atom:id8 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_a2b77 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_a2b77 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_a2b77 $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_a2b77 $atom:id4 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_a2b77 $atom:id5 $atom:id6 $atom:id7 + $angle:id6 @angle:type6_unk_a2b77 $atom:id6 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_a2b77 $atom:id3 $atom:id4 $atom:id9 + $angle:id8 @angle:type8_unk_a2b77 $atom:id3 $atom:id4 $atom:id10 + $angle:id9 @angle:type9_unk_a2b77 $atom:id2 $atom:id1 $atom:id11 + $angle:id10 @angle:type10_unk_a2b77 $atom:id2 $atom:id1 $atom:id12 + $angle:id11 @angle:type11_unk_a2b77 $atom:id2 $atom:id1 $atom:id13 + $angle:id12 @angle:type12_unk_a2b77 $atom:id1 $atom:id2 $atom:id14 + $angle:id13 @angle:type13_unk_a2b77 $atom:id1 $atom:id2 $atom:id15 + $angle:id14 @angle:type14_unk_a2b77 $atom:id2 $atom:id3 $atom:id16 + $angle:id15 @angle:type15_unk_a2b77 $atom:id2 $atom:id3 $atom:id17 + $angle:id16 @angle:type16_unk_a2b77 $atom:id4 $atom:id5 $atom:id18 + $angle:id17 @angle:type17_unk_a2b77 $atom:id4 $atom:id5 $atom:id19 + $angle:id18 @angle:type18_unk_a2b77 $atom:id5 $atom:id6 $atom:id20 + $angle:id19 @angle:type19_unk_a2b77 $atom:id5 $atom:id6 $atom:id21 + $angle:id20 @angle:type20_unk_a2b77 $atom:id6 $atom:id7 $atom:id22 + $angle:id21 @angle:type21_unk_a2b77 $atom:id6 $atom:id7 $atom:id23 + $angle:id22 @angle:type22_unk_a2b77 $atom:id7 $atom:id8 $atom:id24 + $angle:id23 @angle:type23_unk_a2b77 $atom:id7 $atom:id8 $atom:id25 + $angle:id24 @angle:type24_unk_a2b77 $atom:id4 $atom:id9 $atom:id26 + $angle:id25 @angle:type25_unk_a2b77 $atom:id4 $atom:id9 $atom:id27 + $angle:id26 @angle:type26_unk_a2b77 $atom:id4 $atom:id10 $atom:id28 + $angle:id27 @angle:type27_unk_a2b77 $atom:id4 $atom:id10 $atom:id29 + $angle:id28 @angle:type28_unk_a2b77 $atom:id4 $atom:id10 $atom:id30 + $angle:id29 @angle:type29_unk_a2b77 $atom:id9 $atom:id8 $atom:id25 + $angle:id30 @angle:type30_unk_a2b77 $atom:id3 $atom:id2 $atom:id14 + $angle:id31 @angle:type31_unk_a2b77 $atom:id3 $atom:id2 $atom:id15 + $angle:id32 @angle:type32_unk_a2b77 $atom:id11 $atom:id1 $atom:id13 + $angle:id33 @angle:type33_unk_a2b77 $atom:id20 $atom:id6 $atom:id21 + $angle:id34 @angle:type34_unk_a2b77 $atom:id6 $atom:id5 $atom:id19 + $angle:id35 @angle:type35_unk_a2b77 $atom:id9 $atom:id8 $atom:id24 + $angle:id36 @angle:type36_unk_a2b77 $atom:id5 $atom:id4 $atom:id9 + $angle:id37 @angle:type37_unk_a2b77 $atom:id22 $atom:id7 $atom:id23 + $angle:id38 @angle:type38_unk_a2b77 $atom:id5 $atom:id4 $atom:id10 + $angle:id39 @angle:type39_unk_a2b77 $atom:id28 $atom:id10 $atom:id29 + $angle:id40 @angle:type40_unk_a2b77 $atom:id4 $atom:id9 $atom:id8 + $angle:id41 @angle:type41_unk_a2b77 $atom:id8 $atom:id7 $atom:id23 + $angle:id42 @angle:type42_unk_a2b77 $atom:id11 $atom:id1 $atom:id12 + $angle:id43 @angle:type43_unk_a2b77 $atom:id8 $atom:id9 $atom:id26 + $angle:id44 @angle:type44_unk_a2b77 $atom:id12 $atom:id1 $atom:id13 + $angle:id45 @angle:type45_unk_a2b77 $atom:id14 $atom:id2 $atom:id15 + $angle:id46 @angle:type46_unk_a2b77 $atom:id8 $atom:id7 $atom:id22 + $angle:id47 @angle:type47_unk_a2b77 $atom:id26 $atom:id9 $atom:id27 + $angle:id48 @angle:type48_unk_a2b77 $atom:id7 $atom:id6 $atom:id20 + $angle:id49 @angle:type49_unk_a2b77 $atom:id18 $atom:id5 $atom:id19 + $angle:id50 @angle:type50_unk_a2b77 $atom:id24 $atom:id8 $atom:id25 + $angle:id51 @angle:type51_unk_a2b77 $atom:id4 $atom:id3 $atom:id16 + $angle:id52 @angle:type52_unk_a2b77 $atom:id4 $atom:id3 $atom:id17 + $angle:id53 @angle:type53_unk_a2b77 $atom:id9 $atom:id4 $atom:id10 + $angle:id54 @angle:type54_unk_a2b77 $atom:id16 $atom:id3 $atom:id17 + $angle:id55 @angle:type55_unk_a2b77 $atom:id28 $atom:id10 $atom:id30 + $angle:id56 @angle:type56_unk_a2b77 $atom:id7 $atom:id8 $atom:id9 + $angle:id57 @angle:type57_unk_a2b77 $atom:id8 $atom:id9 $atom:id27 + $angle:id58 @angle:type58_unk_a2b77 $atom:id7 $atom:id6 $atom:id21 + $angle:id59 @angle:type59_unk_a2b77 $atom:id6 $atom:id5 $atom:id18 + $angle:id60 @angle:type60_unk_a2b77 $atom:id29 $atom:id10 $atom:id30 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_a2b77 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_a2b77 $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_a2b77 $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_a2b77 $atom:id7 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id5 @dihedral:type5_unk_a2b77 $atom:id8 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id6 @dihedral:type6_unk_a2b77 $atom:id11 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id7 @dihedral:type7_unk_a2b77 $atom:id28 $atom:id10 $atom:id4 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_a2b77 $atom:id22 $atom:id7 $atom:id6 $atom:id20 + $dihedral:id9 @dihedral:type9_unk_a2b77 $atom:id25 $atom:id8 $atom:id7 $atom:id22 + $dihedral:id10 @dihedral:type10_unk_a2b77 $atom:id26 $atom:id9 $atom:id8 $atom:id24 + $dihedral:id11 @dihedral:type11_unk_a2b77 $atom:id24 $atom:id8 $atom:id7 $atom:id22 + $dihedral:id12 @dihedral:type12_unk_a2b77 $atom:id17 $atom:id3 $atom:id4 $atom:id10 + $dihedral:id13 @dihedral:type13_unk_a2b77 $atom:id19 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id14 @dihedral:type14_unk_a2b77 $atom:id16 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id15 @dihedral:type15_unk_a2b77 $atom:id9 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id16 @dihedral:type16_unk_a2b77 $atom:id26 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id17 @dihedral:type17_unk_a2b77 $atom:id16 $atom:id3 $atom:id2 $atom:id14 + $dihedral:id18 @dihedral:type18_unk_a2b77 $atom:id13 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id19 @dihedral:type19_unk_a2b77 $atom:id25 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id20 @dihedral:type20_unk_a2b77 $atom:id20 $atom:id6 $atom:id5 $atom:id18 + $dihedral:id21 @dihedral:type21_unk_a2b77 $atom:id23 $atom:id7 $atom:id6 $atom:id21 + $dihedral:id22 @dihedral:type22_unk_a2b77 $atom:id21 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id23 @dihedral:type23_unk_a2b77 $atom:id9 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id24 @dihedral:type24_unk_a2b77 $atom:id28 $atom:id10 $atom:id4 $atom:id9 + $dihedral:id25 @dihedral:type25_unk_a2b77 $atom:id27 $atom:id9 $atom:id8 $atom:id24 + $dihedral:id26 @dihedral:type26_unk_a2b77 $atom:id26 $atom:id9 $atom:id8 $atom:id25 + $dihedral:id27 @dihedral:type27_unk_a2b77 $atom:id14 $atom:id2 $atom:id1 $atom:id13 + $dihedral:id28 @dihedral:type28_unk_a2b77 $atom:id15 $atom:id2 $atom:id1 $atom:id12 + $dihedral:id29 @dihedral:type29_unk_a2b77 $atom:id27 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id30 @dihedral:type30_unk_a2b77 $atom:id27 $atom:id9 $atom:id8 $atom:id25 + $dihedral:id31 @dihedral:type31_unk_a2b77 $atom:id20 $atom:id6 $atom:id5 $atom:id19 + $dihedral:id32 @dihedral:type32_unk_a2b77 $atom:id21 $atom:id6 $atom:id5 $atom:id18 + $dihedral:id33 @dihedral:type33_unk_a2b77 $atom:id22 $atom:id7 $atom:id8 $atom:id9 + $dihedral:id34 @dihedral:type34_unk_a2b77 $atom:id25 $atom:id8 $atom:id7 $atom:id23 + $dihedral:id35 @dihedral:type35_unk_a2b77 $atom:id29 $atom:id10 $atom:id4 $atom:id3 + $dihedral:id36 @dihedral:type36_unk_a2b77 $atom:id24 $atom:id8 $atom:id9 $atom:id4 + $dihedral:id37 @dihedral:type37_unk_a2b77 $atom:id17 $atom:id3 $atom:id2 $atom:id15 + $dihedral:id38 @dihedral:type38_unk_a2b77 $atom:id22 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id39 @dihedral:type39_unk_a2b77 $atom:id8 $atom:id9 $atom:id4 $atom:id5 + $dihedral:id40 @dihedral:type40_unk_a2b77 $atom:id26 $atom:id9 $atom:id4 $atom:id10 + $dihedral:id41 @dihedral:type41_unk_a2b77 $atom:id8 $atom:id9 $atom:id4 $atom:id3 + $dihedral:id42 @dihedral:type42_unk_a2b77 $atom:id29 $atom:id10 $atom:id4 $atom:id5 + $dihedral:id43 @dihedral:type43_unk_a2b77 $atom:id7 $atom:id8 $atom:id9 $atom:id4 + $dihedral:id44 @dihedral:type44_unk_a2b77 $atom:id30 $atom:id10 $atom:id4 $atom:id9 + $dihedral:id45 @dihedral:type45_unk_a2b77 $atom:id16 $atom:id3 $atom:id4 $atom:id9 + $dihedral:id46 @dihedral:type46_unk_a2b77 $atom:id15 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id47 @dihedral:type47_unk_a2b77 $atom:id20 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id48 @dihedral:type48_unk_a2b77 $atom:id23 $atom:id7 $atom:id6 $atom:id20 + $dihedral:id49 @dihedral:type49_unk_a2b77 $atom:id22 $atom:id7 $atom:id6 $atom:id21 + $dihedral:id50 @dihedral:type50_unk_a2b77 $atom:id10 $atom:id4 $atom:id9 $atom:id8 + $dihedral:id51 @dihedral:type51_unk_a2b77 $atom:id14 $atom:id2 $atom:id1 $atom:id11 + $dihedral:id52 @dihedral:type52_unk_a2b77 $atom:id12 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id53 @dihedral:type53_unk_a2b77 $atom:id19 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id54 @dihedral:type54_unk_a2b77 $atom:id26 $atom:id9 $atom:id4 $atom:id5 + $dihedral:id55 @dihedral:type55_unk_a2b77 $atom:id23 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id56 @dihedral:type56_unk_a2b77 $atom:id27 $atom:id9 $atom:id4 $atom:id10 + $dihedral:id57 @dihedral:type57_unk_a2b77 $atom:id17 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id58 @dihedral:type58_unk_a2b77 $atom:id20 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id59 @dihedral:type59_unk_a2b77 $atom:id30 $atom:id10 $atom:id4 $atom:id3 + $dihedral:id60 @dihedral:type60_unk_a2b77 $atom:id24 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id61 @dihedral:type61_unk_a2b77 $atom:id24 $atom:id8 $atom:id7 $atom:id23 + $dihedral:id62 @dihedral:type62_unk_a2b77 $atom:id21 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id63 @dihedral:type63_unk_a2b77 $atom:id9 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id64 @dihedral:type64_unk_a2b77 $atom:id27 $atom:id9 $atom:id4 $atom:id5 + $dihedral:id65 @dihedral:type65_unk_a2b77 $atom:id16 $atom:id3 $atom:id2 $atom:id15 + $dihedral:id66 @dihedral:type66_unk_a2b77 $atom:id18 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id67 @dihedral:type67_unk_a2b77 $atom:id15 $atom:id2 $atom:id1 $atom:id13 + $dihedral:id68 @dihedral:type68_unk_a2b77 $atom:id17 $atom:id3 $atom:id4 $atom:id9 + $dihedral:id69 @dihedral:type69_unk_a2b77 $atom:id16 $atom:id3 $atom:id4 $atom:id10 + $dihedral:id70 @dihedral:type70_unk_a2b77 $atom:id10 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id71 @dihedral:type71_unk_a2b77 $atom:id18 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id72 @dihedral:type72_unk_a2b77 $atom:id30 $atom:id10 $atom:id4 $atom:id5 + $dihedral:id73 @dihedral:type73_unk_a2b77 $atom:id17 $atom:id3 $atom:id2 $atom:id14 + $dihedral:id74 @dihedral:type74_unk_a2b77 $atom:id23 $atom:id7 $atom:id8 $atom:id9 + $dihedral:id75 @dihedral:type75_unk_a2b77 $atom:id28 $atom:id10 $atom:id4 $atom:id5 + $dihedral:id76 @dihedral:type76_unk_a2b77 $atom:id25 $atom:id8 $atom:id9 $atom:id4 + $dihedral:id77 @dihedral:type77_unk_a2b77 $atom:id21 $atom:id6 $atom:id5 $atom:id19 + $dihedral:id78 @dihedral:type78_unk_a2b77 $atom:id18 $atom:id5 $atom:id4 $atom:id9 + $dihedral:id79 @dihedral:type79_unk_a2b77 $atom:id29 $atom:id10 $atom:id4 $atom:id9 + $dihedral:id80 @dihedral:type80_unk_a2b77 $atom:id14 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id81 @dihedral:type81_unk_a2b77 $atom:id17 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id82 @dihedral:type82_unk_a2b77 $atom:id18 $atom:id5 $atom:id4 $atom:id10 + $dihedral:id83 @dihedral:type83_unk_a2b77 $atom:id19 $atom:id5 $atom:id4 $atom:id9 + $dihedral:id84 @dihedral:type84_unk_a2b77 $atom:id26 $atom:id9 $atom:id4 $atom:id3 + $dihedral:id85 @dihedral:type85_unk_a2b77 $atom:id10 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id86 @dihedral:type86_unk_a2b77 $atom:id16 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id87 @dihedral:type87_unk_a2b77 $atom:id27 $atom:id9 $atom:id4 $atom:id3 + $dihedral:id88 @dihedral:type88_unk_a2b77 $atom:id15 $atom:id2 $atom:id1 $atom:id11 + $dihedral:id89 @dihedral:type89_unk_a2b77 $atom:id14 $atom:id2 $atom:id1 $atom:id12 + $dihedral:id90 @dihedral:type90_unk_a2b77 $atom:id19 $atom:id5 $atom:id4 $atom:id10 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_a2b77 $atom:id4 $atom:id9 $atom:id3 $atom:id5 + $improper:id2 @improper:type2_unk_a2b77 $atom:id4 $atom:id10 $atom:id3 $atom:id5 + $improper:id3 @improper:type3_unk_a2b77 $atom:id1 $atom:id2 $atom:id11 $atom:id12 + $improper:id4 @improper:type4_unk_a2b77 $atom:id1 $atom:id2 $atom:id11 $atom:id13 + $improper:id5 @improper:type5_unk_a2b77 $atom:id2 $atom:id1 $atom:id3 $atom:id14 + $improper:id6 @improper:type6_unk_a2b77 $atom:id2 $atom:id1 $atom:id3 $atom:id15 + $improper:id7 @improper:type7_unk_a2b77 $atom:id3 $atom:id2 $atom:id4 $atom:id16 + $improper:id8 @improper:type8_unk_a2b77 $atom:id3 $atom:id17 $atom:id2 $atom:id4 + $improper:id9 @improper:type9_unk_a2b77 $atom:id5 $atom:id18 $atom:id4 $atom:id6 + $improper:id10 @improper:type10_unk_a2b77 $atom:id5 $atom:id19 $atom:id4 $atom:id6 + $improper:id11 @improper:type11_unk_a2b77 $atom:id6 $atom:id20 $atom:id5 $atom:id7 + $improper:id12 @improper:type12_unk_a2b77 $atom:id6 $atom:id5 $atom:id21 $atom:id7 + $improper:id13 @improper:type13_unk_a2b77 $atom:id7 $atom:id8 $atom:id22 $atom:id6 + $improper:id14 @improper:type14_unk_a2b77 $atom:id7 $atom:id8 $atom:id23 $atom:id6 + $improper:id15 @improper:type15_unk_a2b77 $atom:id8 $atom:id9 $atom:id7 $atom:id24 + $improper:id16 @improper:type16_unk_a2b77 $atom:id8 $atom:id25 $atom:id9 $atom:id7 + $improper:id17 @improper:type17_unk_a2b77 $atom:id9 $atom:id26 $atom:id4 $atom:id8 + $improper:id18 @improper:type18_unk_a2b77 $atom:id9 $atom:id27 $atom:id4 $atom:id8 + $improper:id19 @improper:type19_unk_a2b77 $atom:id10 $atom:id28 $atom:id4 $atom:id29 + $improper:id20 @improper:type20_unk_a2b77 $atom:id10 $atom:id28 $atom:id4 $atom:id30 + } +} # end of "C9H20N+piper inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C9H20N+piper.pdb b/electrolytes/ff/C9H20N+piper.pdb new file mode 100644 index 0000000..311a186 --- /dev/null +++ b/electrolytes/ff/C9H20N+piper.pdb @@ -0,0 +1,63 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.523 1.000 0.000 +ATOM 3 C02 UNK 1 -1.065 1.000 1.430 +ATOM 4 N03 UNK 1 -2.620 1.002 1.520 +ATOM 5 C04 UNK 1 -3.185 -0.240 0.815 +ATOM 6 C05 UNK 1 -4.670 -0.438 1.093 +ATOM 7 C06 UNK 1 -4.972 -0.485 2.581 +ATOM 8 C07 UNK 1 -4.447 0.759 3.280 +ATOM 9 C08 UNK 1 -2.961 0.960 3.027 +ATOM 10 C09 UNK 1 -3.160 2.290 0.895 +ATOM 11 H0A UNK 1 1.377 0.953 -1.027 +ATOM 12 H0B UNK 1 1.393 0.137 0.546 +ATOM 13 H0C UNK 1 1.391 1.912 0.463 +ATOM 14 H0D UNK 1 -0.862 0.114 -0.546 +ATOM 15 H0E UNK 1 -0.861 1.881 -0.553 +ATOM 16 H0F UNK 1 -0.718 1.886 1.976 +ATOM 17 H0G UNK 1 -0.720 0.105 1.963 +ATOM 18 H0H UNK 1 -2.610 -1.102 1.173 +ATOM 19 H0I UNK 1 -3.021 -0.121 -0.261 +ATOM 20 H0J UNK 1 -4.997 -1.377 0.630 +ATOM 21 H0K UNK 1 -5.255 0.359 0.621 +ATOM 22 H0M UNK 1 -4.507 -1.377 3.022 +ATOM 23 H0N UNK 1 -6.051 -0.576 2.740 +ATOM 24 H0O UNK 1 -4.616 0.665 4.359 +ATOM 25 H0P UNK 1 -5.019 1.636 2.957 +ATOM 26 H0Q UNK 1 -2.394 0.128 3.461 +ATOM 27 H0R UNK 1 -2.608 1.898 3.470 +ATOM 28 H0S UNK 1 -2.946 2.282 -0.175 +ATOM 29 H0T UNK 1 -2.673 3.139 1.383 +ATOM 30 H0U UNK 1 -4.241 2.342 1.041 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 5 6 +CONECT 6 7 +CONECT 7 8 +CONECT 4 9 +CONECT 4 10 +CONECT 1 11 +CONECT 1 12 +CONECT 1 13 +CONECT 2 14 +CONECT 2 15 +CONECT 3 16 +CONECT 3 17 +CONECT 5 18 +CONECT 5 19 +CONECT 6 20 +CONECT 6 21 +CONECT 7 22 +CONECT 7 23 +CONECT 8 24 +CONECT 8 25 +CONECT 9 26 +CONECT 9 27 +CONECT 10 28 +CONECT 10 29 +CONECT 10 30 +CONECT 8 9 +END \ No newline at end of file diff --git a/electrolytes/ff/C9H20N+pyro.lt b/electrolytes/ff/C9H20N+pyro.lt new file mode 100644 index 0000000..3a6b401 --- /dev/null +++ b/electrolytes/ff/C9H20N+pyro.lt @@ -0,0 +1,520 @@ +C9H20N+pyro inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_45b30 @atom:type1_c_unk_45b30 0.066 3.5000000 + pair_coeff @atom:type2_c_unk_45b30 @atom:type2_c_unk_45b30 0.066 3.5000000 + pair_coeff @atom:type3_c_unk_45b30 @atom:type3_c_unk_45b30 0.066 3.5000000 + pair_coeff @atom:type4_c_unk_45b30 @atom:type4_c_unk_45b30 0.066 3.5000000 + pair_coeff @atom:type5_n_unk_45b30 @atom:type5_n_unk_45b30 0.170 3.2500000 + pair_coeff @atom:type6_c_unk_45b30 @atom:type6_c_unk_45b30 0.066 3.5000000 + pair_coeff @atom:type7_c_unk_45b30 @atom:type7_c_unk_45b30 0.066 3.5000000 + pair_coeff @atom:type8_c_unk_45b30 @atom:type8_c_unk_45b30 0.066 3.5000000 + pair_coeff @atom:type9_c_unk_45b30 @atom:type9_c_unk_45b30 0.066 3.5000000 + pair_coeff @atom:type10_c_unk_45b30 @atom:type10_c_unk_45b30 0.066 3.5000000 + pair_coeff @atom:type11_h_unk_45b30 @atom:type11_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type12_h_unk_45b30 @atom:type12_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type13_h_unk_45b30 @atom:type13_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type14_h_unk_45b30 @atom:type14_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type15_h_unk_45b30 @atom:type15_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type16_h_unk_45b30 @atom:type16_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type17_h_unk_45b30 @atom:type17_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type18_h_unk_45b30 @atom:type18_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type19_h_unk_45b30 @atom:type19_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type20_h_unk_45b30 @atom:type20_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type21_h_unk_45b30 @atom:type21_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type22_h_unk_45b30 @atom:type22_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type23_h_unk_45b30 @atom:type23_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type24_h_unk_45b30 @atom:type24_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type25_h_unk_45b30 @atom:type25_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type26_h_unk_45b30 @atom:type26_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type27_h_unk_45b30 @atom:type27_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type28_h_unk_45b30 @atom:type28_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type29_h_unk_45b30 @atom:type29_h_unk_45b30 0.030 2.5000000 + pair_coeff @atom:type30_h_unk_45b30 @atom:type30_h_unk_45b30 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_45b30 268.0000 1.5290 + bond_coeff @bond:type2_unk_45b30 268.0000 1.5290 + bond_coeff @bond:type3_unk_45b30 268.0000 1.5290 + bond_coeff @bond:type4_unk_45b30 367.0000 1.4710 + bond_coeff @bond:type5_unk_45b30 367.0000 1.4710 + bond_coeff @bond:type6_unk_45b30 268.0000 1.5290 + bond_coeff @bond:type7_unk_45b30 268.0000 1.5290 + bond_coeff @bond:type8_unk_45b30 367.0000 1.4710 + bond_coeff @bond:type9_unk_45b30 367.0000 1.4710 + bond_coeff @bond:type10_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type11_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type12_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type13_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type14_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type15_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type16_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type17_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type18_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type19_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type20_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type21_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type22_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type23_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type24_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type25_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type26_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type27_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type28_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type29_unk_45b30 340.0000 1.0900 + bond_coeff @bond:type30_unk_45b30 268.0000 1.5290 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_45b30 58.350 112.700 + angle_coeff @angle:type2_unk_45b30 58.350 112.700 + angle_coeff @angle:type3_unk_45b30 80.000 111.200 + angle_coeff @angle:type4_unk_45b30 50.000 113.000 + angle_coeff @angle:type5_unk_45b30 80.000 111.200 + angle_coeff @angle:type6_unk_45b30 58.350 112.700 + angle_coeff @angle:type7_unk_45b30 50.000 113.000 + angle_coeff @angle:type8_unk_45b30 50.000 113.000 + angle_coeff @angle:type9_unk_45b30 37.500 110.700 + angle_coeff @angle:type10_unk_45b30 37.500 110.700 + angle_coeff @angle:type11_unk_45b30 37.500 110.700 + angle_coeff @angle:type12_unk_45b30 37.500 110.700 + angle_coeff @angle:type13_unk_45b30 37.500 110.700 + angle_coeff @angle:type14_unk_45b30 37.500 110.700 + angle_coeff @angle:type15_unk_45b30 37.500 110.700 + angle_coeff @angle:type16_unk_45b30 37.500 110.700 + angle_coeff @angle:type17_unk_45b30 37.500 110.700 + angle_coeff @angle:type18_unk_45b30 35.000 109.500 + angle_coeff @angle:type19_unk_45b30 35.000 109.500 + angle_coeff @angle:type20_unk_45b30 37.500 110.700 + angle_coeff @angle:type21_unk_45b30 37.500 110.700 + angle_coeff @angle:type22_unk_45b30 37.500 110.700 + angle_coeff @angle:type23_unk_45b30 37.500 110.700 + angle_coeff @angle:type24_unk_45b30 35.000 109.500 + angle_coeff @angle:type25_unk_45b30 35.000 109.500 + angle_coeff @angle:type26_unk_45b30 35.000 109.500 + angle_coeff @angle:type27_unk_45b30 35.000 109.500 + angle_coeff @angle:type28_unk_45b30 35.000 109.500 + angle_coeff @angle:type29_unk_45b30 37.500 110.700 + angle_coeff @angle:type30_unk_45b30 37.500 110.700 + angle_coeff @angle:type31_unk_45b30 37.500 110.700 + angle_coeff @angle:type32_unk_45b30 33.000 107.800 + angle_coeff @angle:type33_unk_45b30 33.000 107.800 + angle_coeff @angle:type34_unk_45b30 37.500 110.700 + angle_coeff @angle:type35_unk_45b30 33.000 107.800 + angle_coeff @angle:type36_unk_45b30 50.000 113.000 + angle_coeff @angle:type37_unk_45b30 37.500 110.700 + angle_coeff @angle:type38_unk_45b30 33.000 107.800 + angle_coeff @angle:type39_unk_45b30 33.000 107.800 + angle_coeff @angle:type40_unk_45b30 33.000 107.800 + angle_coeff @angle:type41_unk_45b30 37.500 110.700 + angle_coeff @angle:type42_unk_45b30 50.000 113.000 + angle_coeff @angle:type43_unk_45b30 37.500 110.700 + angle_coeff @angle:type44_unk_45b30 35.000 109.500 + angle_coeff @angle:type45_unk_45b30 33.000 107.800 + angle_coeff @angle:type46_unk_45b30 33.000 107.800 + angle_coeff @angle:type47_unk_45b30 37.500 110.700 + angle_coeff @angle:type48_unk_45b30 33.000 107.800 + angle_coeff @angle:type49_unk_45b30 50.000 113.000 + angle_coeff @angle:type50_unk_45b30 33.000 107.800 + angle_coeff @angle:type51_unk_45b30 33.000 107.800 + angle_coeff @angle:type52_unk_45b30 37.500 110.700 + angle_coeff @angle:type53_unk_45b30 37.500 110.700 + angle_coeff @angle:type54_unk_45b30 33.000 107.800 + angle_coeff @angle:type55_unk_45b30 35.000 109.500 + angle_coeff @angle:type56_unk_45b30 80.000 111.200 + angle_coeff @angle:type57_unk_45b30 58.350 112.700 + angle_coeff @angle:type58_unk_45b30 37.500 110.700 + angle_coeff @angle:type59_unk_45b30 37.500 110.700 + angle_coeff @angle:type60_unk_45b30 33.000 107.800 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_45b30 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type2_unk_45b30 opls 2.732 -0.229 0.485 0.000 + dihedral_coeff @dihedral:type3_unk_45b30 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type4_unk_45b30 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type5_unk_45b30 opls 2.732 -0.229 0.485 0.000 + dihedral_coeff @dihedral:type6_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type7_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type8_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type9_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type10_unk_45b30 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type11_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type12_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type13_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type14_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type15_unk_45b30 opls 2.732 -0.229 0.485 0.000 + dihedral_coeff @dihedral:type16_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type17_unk_45b30 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type18_unk_45b30 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type19_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type20_unk_45b30 opls 1.300 -0.200 0.200 0.000 + dihedral_coeff @dihedral:type21_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type22_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type23_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type24_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type25_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type26_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type27_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type28_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type29_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type30_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type31_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type32_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type33_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type34_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type35_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type36_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type37_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type38_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type39_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type40_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type41_unk_45b30 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type42_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type43_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type44_unk_45b30 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type45_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type46_unk_45b30 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type47_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type48_unk_45b30 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type49_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type50_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type51_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type52_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type53_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type54_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type55_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type56_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type57_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type58_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type59_unk_45b30 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type60_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type61_unk_45b30 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type62_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type63_unk_45b30 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type64_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type65_unk_45b30 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type66_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type67_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type68_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type69_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type70_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type71_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type72_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type73_unk_45b30 opls 1.438 -0.124 0.264 0.000 + dihedral_coeff @dihedral:type74_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type75_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type76_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type77_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type78_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type79_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type80_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type81_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type82_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type83_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type84_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type85_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type86_unk_45b30 opls 0.000 0.000 0.384 0.000 + dihedral_coeff @dihedral:type87_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type88_unk_45b30 opls 0.000 0.000 0.300 0.000 + dihedral_coeff @dihedral:type89_unk_45b30 opls 0.000 0.000 0.302 0.000 + dihedral_coeff @dihedral:type90_unk_45b30 opls 0.000 0.000 0.302 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_45b30 0.000 -1 2 + improper_coeff @improper:type2_unk_45b30 0.000 -1 2 + improper_coeff @improper:type3_unk_45b30 0.000 -1 2 + improper_coeff @improper:type4_unk_45b30 0.000 -1 2 + improper_coeff @improper:type5_unk_45b30 0.000 -1 2 + improper_coeff @improper:type6_unk_45b30 0.000 -1 2 + improper_coeff @improper:type7_unk_45b30 0.000 -1 2 + improper_coeff @improper:type8_unk_45b30 0.000 -1 2 + improper_coeff @improper:type9_unk_45b30 0.000 -1 2 + improper_coeff @improper:type10_unk_45b30 0.000 -1 2 + improper_coeff @improper:type11_unk_45b30 0.000 -1 2 + improper_coeff @improper:type12_unk_45b30 0.000 -1 2 + improper_coeff @improper:type13_unk_45b30 0.000 -1 2 + improper_coeff @improper:type14_unk_45b30 0.000 -1 2 + improper_coeff @improper:type15_unk_45b30 0.000 -1 2 + improper_coeff @improper:type16_unk_45b30 0.000 -1 2 + improper_coeff @improper:type17_unk_45b30 0.000 -1 2 + improper_coeff @improper:type18_unk_45b30 0.000 -1 2 + improper_coeff @improper:type19_unk_45b30 0.000 -1 2 + improper_coeff @improper:type20_unk_45b30 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_45b30 12.011 + @atom:type2_c_unk_45b30 12.011 + @atom:type3_c_unk_45b30 12.011 + @atom:type4_c_unk_45b30 12.011 + @atom:type5_n_unk_45b30 14.007 + @atom:type6_c_unk_45b30 12.011 + @atom:type7_c_unk_45b30 12.011 + @atom:type8_c_unk_45b30 12.011 + @atom:type9_c_unk_45b30 12.011 + @atom:type10_c_unk_45b30 12.011 + @atom:type11_h_unk_45b30 1.008 + @atom:type12_h_unk_45b30 1.008 + @atom:type13_h_unk_45b30 1.008 + @atom:type14_h_unk_45b30 1.008 + @atom:type15_h_unk_45b30 1.008 + @atom:type16_h_unk_45b30 1.008 + @atom:type17_h_unk_45b30 1.008 + @atom:type18_h_unk_45b30 1.008 + @atom:type19_h_unk_45b30 1.008 + @atom:type20_h_unk_45b30 1.008 + @atom:type21_h_unk_45b30 1.008 + @atom:type22_h_unk_45b30 1.008 + @atom:type23_h_unk_45b30 1.008 + @atom:type24_h_unk_45b30 1.008 + @atom:type25_h_unk_45b30 1.008 + @atom:type26_h_unk_45b30 1.008 + @atom:type27_h_unk_45b30 1.008 + @atom:type28_h_unk_45b30 1.008 + @atom:type29_h_unk_45b30 1.008 + @atom:type30_h_unk_45b30 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_45b30 -0.21240000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_45b30 -0.15530000 -0.519 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_c_unk_45b30 -0.18030000 -1.096 1.00000 1.42014 + $atom:id4 $mol:m1 @atom:type4_c_unk_45b30 -0.08710000 -2.625 1.00183 1.34653 + $atom:id5 $mol:m1 @atom:type5_n_unk_45b30 -0.06510000 -3.334 1.00023 2.71646 + $atom:id6 $mol:m1 @atom:type6_c_unk_45b30 -0.09040000 -4.859 1.00049 2.47708 + $atom:id7 $mol:m1 @atom:type7_c_unk_45b30 -0.18220000 -5.191 2.46387 2.28749 + $atom:id8 $mol:m1 @atom:type8_c_unk_45b30 -0.18630000 -4.338 3.15188 3.33427 + $atom:id9 $mol:m1 @atom:type9_c_unk_45b30 -0.08970000 -3.091 2.29787 3.50966 + $atom:id10 $mol:m1 @atom:type10_c_unk_45b30 -0.14470000 -2.947 -0.22813 3.52730 + $atom:id11 $mol:m1 @atom:type11_h_unk_45b30 0.08880000 1.375 0.99870 -1.02884 + $atom:id12 $mol:m1 @atom:type12_h_unk_45b30 0.08880000 1.391 0.11065 0.50445 + $atom:id13 $mol:m1 @atom:type13_h_unk_45b30 0.08880000 1.393 1.88713 0.50427 + $atom:id14 $mol:m1 @atom:type14_h_unk_45b30 0.09080000 -0.877 0.11649 -0.54395 + $atom:id15 $mol:m1 @atom:type15_h_unk_45b30 0.09080000 -0.874 1.88254 -0.54622 + $atom:id16 $mol:m1 @atom:type16_h_unk_45b30 0.10140000 -0.726 1.88114 1.95488 + $atom:id17 $mol:m1 @atom:type17_h_unk_45b30 0.10140000 -0.729 0.11497 1.94984 + $atom:id18 $mol:m1 @atom:type18_h_unk_45b30 0.13180000 -2.972 0.10722 0.81560 + $atom:id19 $mol:m1 @atom:type19_h_unk_45b30 0.13180000 -2.970 1.88674 0.80233 + $atom:id20 $mol:m1 @atom:type20_h_unk_45b30 0.14000000 -5.342 0.60386 3.37744 + $atom:id21 $mol:m1 @atom:type21_h_unk_45b30 0.14000000 -5.096 0.37101 1.61439 + $atom:id22 $mol:m1 @atom:type22_h_unk_45b30 0.13100000 -6.257 2.66638 2.42432 + $atom:id23 $mol:m1 @atom:type23_h_unk_45b30 0.13100000 -4.917 2.80567 1.28432 + $atom:id24 $mol:m1 @atom:type24_h_unk_45b30 0.12960000 -4.882 3.21063 4.28486 + $atom:id25 $mol:m1 @atom:type25_h_unk_45b30 0.12960000 -4.086 4.17599 3.04119 + $atom:id26 $mol:m1 @atom:type26_h_unk_45b30 0.13900000 -2.947 2.03637 4.56441 + $atom:id27 $mol:m1 @atom:type27_h_unk_45b30 0.13900000 -2.194 2.79290 3.13402 + $atom:id28 $mol:m1 @atom:type28_h_unk_45b30 0.13330000 -3.099 -1.11431 2.90470 + $atom:id29 $mol:m1 @atom:type29_h_unk_45b30 0.13330000 -3.581 -0.27551 4.41776 + $atom:id30 $mol:m1 @atom:type30_h_unk_45b30 0.13330000 -1.901 -0.13294 3.82954 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_45b30 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_45b30 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_45b30 $atom:id4 $atom:id3 + $bond:id4 @bond:type4_unk_45b30 $atom:id5 $atom:id4 + $bond:id5 @bond:type5_unk_45b30 $atom:id6 $atom:id5 + $bond:id6 @bond:type6_unk_45b30 $atom:id7 $atom:id6 + $bond:id7 @bond:type7_unk_45b30 $atom:id8 $atom:id7 + $bond:id8 @bond:type8_unk_45b30 $atom:id9 $atom:id5 + $bond:id9 @bond:type9_unk_45b30 $atom:id10 $atom:id5 + $bond:id10 @bond:type10_unk_45b30 $atom:id11 $atom:id1 + $bond:id11 @bond:type11_unk_45b30 $atom:id12 $atom:id1 + $bond:id12 @bond:type12_unk_45b30 $atom:id13 $atom:id1 + $bond:id13 @bond:type13_unk_45b30 $atom:id14 $atom:id2 + $bond:id14 @bond:type14_unk_45b30 $atom:id15 $atom:id2 + $bond:id15 @bond:type15_unk_45b30 $atom:id16 $atom:id3 + $bond:id16 @bond:type16_unk_45b30 $atom:id17 $atom:id3 + $bond:id17 @bond:type17_unk_45b30 $atom:id18 $atom:id4 + $bond:id18 @bond:type18_unk_45b30 $atom:id19 $atom:id4 + $bond:id19 @bond:type19_unk_45b30 $atom:id20 $atom:id6 + $bond:id20 @bond:type20_unk_45b30 $atom:id21 $atom:id6 + $bond:id21 @bond:type21_unk_45b30 $atom:id22 $atom:id7 + $bond:id22 @bond:type22_unk_45b30 $atom:id23 $atom:id7 + $bond:id23 @bond:type23_unk_45b30 $atom:id24 $atom:id8 + $bond:id24 @bond:type24_unk_45b30 $atom:id25 $atom:id8 + $bond:id25 @bond:type25_unk_45b30 $atom:id26 $atom:id9 + $bond:id26 @bond:type26_unk_45b30 $atom:id27 $atom:id9 + $bond:id27 @bond:type27_unk_45b30 $atom:id28 $atom:id10 + $bond:id28 @bond:type28_unk_45b30 $atom:id29 $atom:id10 + $bond:id29 @bond:type29_unk_45b30 $atom:id30 $atom:id10 + $bond:id30 @bond:type30_unk_45b30 $atom:id9 $atom:id8 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_45b30 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_45b30 $atom:id2 $atom:id3 $atom:id4 + $angle:id3 @angle:type3_unk_45b30 $atom:id3 $atom:id4 $atom:id5 + $angle:id4 @angle:type4_unk_45b30 $atom:id4 $atom:id5 $atom:id6 + $angle:id5 @angle:type5_unk_45b30 $atom:id5 $atom:id6 $atom:id7 + $angle:id6 @angle:type6_unk_45b30 $atom:id6 $atom:id7 $atom:id8 + $angle:id7 @angle:type7_unk_45b30 $atom:id4 $atom:id5 $atom:id9 + $angle:id8 @angle:type8_unk_45b30 $atom:id4 $atom:id5 $atom:id10 + $angle:id9 @angle:type9_unk_45b30 $atom:id2 $atom:id1 $atom:id11 + $angle:id10 @angle:type10_unk_45b30 $atom:id2 $atom:id1 $atom:id12 + $angle:id11 @angle:type11_unk_45b30 $atom:id2 $atom:id1 $atom:id13 + $angle:id12 @angle:type12_unk_45b30 $atom:id1 $atom:id2 $atom:id14 + $angle:id13 @angle:type13_unk_45b30 $atom:id1 $atom:id2 $atom:id15 + $angle:id14 @angle:type14_unk_45b30 $atom:id2 $atom:id3 $atom:id16 + $angle:id15 @angle:type15_unk_45b30 $atom:id2 $atom:id3 $atom:id17 + $angle:id16 @angle:type16_unk_45b30 $atom:id3 $atom:id4 $atom:id18 + $angle:id17 @angle:type17_unk_45b30 $atom:id3 $atom:id4 $atom:id19 + $angle:id18 @angle:type18_unk_45b30 $atom:id5 $atom:id6 $atom:id20 + $angle:id19 @angle:type19_unk_45b30 $atom:id5 $atom:id6 $atom:id21 + $angle:id20 @angle:type20_unk_45b30 $atom:id6 $atom:id7 $atom:id22 + $angle:id21 @angle:type21_unk_45b30 $atom:id6 $atom:id7 $atom:id23 + $angle:id22 @angle:type22_unk_45b30 $atom:id7 $atom:id8 $atom:id24 + $angle:id23 @angle:type23_unk_45b30 $atom:id7 $atom:id8 $atom:id25 + $angle:id24 @angle:type24_unk_45b30 $atom:id5 $atom:id9 $atom:id26 + $angle:id25 @angle:type25_unk_45b30 $atom:id5 $atom:id9 $atom:id27 + $angle:id26 @angle:type26_unk_45b30 $atom:id5 $atom:id10 $atom:id28 + $angle:id27 @angle:type27_unk_45b30 $atom:id5 $atom:id10 $atom:id29 + $angle:id28 @angle:type28_unk_45b30 $atom:id5 $atom:id10 $atom:id30 + $angle:id29 @angle:type29_unk_45b30 $atom:id9 $atom:id8 $atom:id25 + $angle:id30 @angle:type30_unk_45b30 $atom:id3 $atom:id2 $atom:id14 + $angle:id31 @angle:type31_unk_45b30 $atom:id3 $atom:id2 $atom:id15 + $angle:id32 @angle:type32_unk_45b30 $atom:id11 $atom:id1 $atom:id13 + $angle:id33 @angle:type33_unk_45b30 $atom:id20 $atom:id6 $atom:id21 + $angle:id34 @angle:type34_unk_45b30 $atom:id8 $atom:id9 $atom:id27 + $angle:id35 @angle:type35_unk_45b30 $atom:id12 $atom:id1 $atom:id13 + $angle:id36 @angle:type36_unk_45b30 $atom:id6 $atom:id5 $atom:id10 + $angle:id37 @angle:type37_unk_45b30 $atom:id9 $atom:id8 $atom:id24 + $angle:id38 @angle:type38_unk_45b30 $atom:id11 $atom:id1 $atom:id12 + $angle:id39 @angle:type39_unk_45b30 $atom:id28 $atom:id10 $atom:id29 + $angle:id40 @angle:type40_unk_45b30 $atom:id18 $atom:id4 $atom:id19 + $angle:id41 @angle:type41_unk_45b30 $atom:id8 $atom:id7 $atom:id23 + $angle:id42 @angle:type42_unk_45b30 $atom:id9 $atom:id5 $atom:id10 + $angle:id43 @angle:type43_unk_45b30 $atom:id8 $atom:id9 $atom:id26 + $angle:id44 @angle:type44_unk_45b30 $atom:id5 $atom:id4 $atom:id19 + $angle:id45 @angle:type45_unk_45b30 $atom:id14 $atom:id2 $atom:id15 + $angle:id46 @angle:type46_unk_45b30 $atom:id28 $atom:id10 $atom:id30 + $angle:id47 @angle:type47_unk_45b30 $atom:id8 $atom:id7 $atom:id22 + $angle:id48 @angle:type48_unk_45b30 $atom:id26 $atom:id9 $atom:id27 + $angle:id49 @angle:type49_unk_45b30 $atom:id6 $atom:id5 $atom:id9 + $angle:id50 @angle:type50_unk_45b30 $atom:id22 $atom:id7 $atom:id23 + $angle:id51 @angle:type51_unk_45b30 $atom:id24 $atom:id8 $atom:id25 + $angle:id52 @angle:type52_unk_45b30 $atom:id4 $atom:id3 $atom:id16 + $angle:id53 @angle:type53_unk_45b30 $atom:id4 $atom:id3 $atom:id17 + $angle:id54 @angle:type54_unk_45b30 $atom:id16 $atom:id3 $atom:id17 + $angle:id55 @angle:type55_unk_45b30 $atom:id5 $atom:id4 $atom:id18 + $angle:id56 @angle:type56_unk_45b30 $atom:id5 $atom:id9 $atom:id8 + $angle:id57 @angle:type57_unk_45b30 $atom:id7 $atom:id8 $atom:id9 + $angle:id58 @angle:type58_unk_45b30 $atom:id7 $atom:id6 $atom:id21 + $angle:id59 @angle:type59_unk_45b30 $atom:id7 $atom:id6 $atom:id20 + $angle:id60 @angle:type60_unk_45b30 $atom:id29 $atom:id10 $atom:id30 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_45b30 $atom:id4 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id2 @dihedral:type2_unk_45b30 $atom:id5 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_45b30 $atom:id6 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id4 @dihedral:type4_unk_45b30 $atom:id7 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id5 @dihedral:type5_unk_45b30 $atom:id8 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id6 @dihedral:type6_unk_45b30 $atom:id11 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id7 @dihedral:type7_unk_45b30 $atom:id28 $atom:id10 $atom:id5 $atom:id4 + $dihedral:id8 @dihedral:type8_unk_45b30 $atom:id22 $atom:id7 $atom:id6 $atom:id20 + $dihedral:id9 @dihedral:type9_unk_45b30 $atom:id25 $atom:id8 $atom:id7 $atom:id22 + $dihedral:id10 @dihedral:type10_unk_45b30 $atom:id8 $atom:id9 $atom:id5 $atom:id6 + $dihedral:id11 @dihedral:type11_unk_45b30 $atom:id26 $atom:id9 $atom:id8 $atom:id24 + $dihedral:id12 @dihedral:type12_unk_45b30 $atom:id18 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id13 @dihedral:type13_unk_45b30 $atom:id26 $atom:id9 $atom:id5 $atom:id10 + $dihedral:id14 @dihedral:type14_unk_45b30 $atom:id24 $atom:id8 $atom:id7 $atom:id22 + $dihedral:id15 @dihedral:type15_unk_45b30 $atom:id7 $atom:id8 $atom:id9 $atom:id5 + $dihedral:id16 @dihedral:type16_unk_45b30 $atom:id19 $atom:id4 $atom:id3 $atom:id2 + $dihedral:id17 @dihedral:type17_unk_45b30 $atom:id9 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id18 @dihedral:type18_unk_45b30 $atom:id10 $atom:id5 $atom:id9 $atom:id8 + $dihedral:id19 @dihedral:type19_unk_45b30 $atom:id16 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id20 @dihedral:type20_unk_45b30 $atom:id9 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id21 @dihedral:type21_unk_45b30 $atom:id26 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id22 @dihedral:type22_unk_45b30 $atom:id16 $atom:id3 $atom:id2 $atom:id14 + $dihedral:id23 @dihedral:type23_unk_45b30 $atom:id13 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id24 @dihedral:type24_unk_45b30 $atom:id20 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id25 @dihedral:type25_unk_45b30 $atom:id21 $atom:id6 $atom:id5 $atom:id9 + $dihedral:id26 @dihedral:type26_unk_45b30 $atom:id25 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id27 @dihedral:type27_unk_45b30 $atom:id20 $atom:id6 $atom:id5 $atom:id10 + $dihedral:id28 @dihedral:type28_unk_45b30 $atom:id23 $atom:id7 $atom:id6 $atom:id21 + $dihedral:id29 @dihedral:type29_unk_45b30 $atom:id29 $atom:id10 $atom:id5 $atom:id9 + $dihedral:id30 @dihedral:type30_unk_45b30 $atom:id21 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id31 @dihedral:type31_unk_45b30 $atom:id27 $atom:id9 $atom:id8 $atom:id24 + $dihedral:id32 @dihedral:type32_unk_45b30 $atom:id26 $atom:id9 $atom:id8 $atom:id25 + $dihedral:id33 @dihedral:type33_unk_45b30 $atom:id14 $atom:id2 $atom:id1 $atom:id13 + $dihedral:id34 @dihedral:type34_unk_45b30 $atom:id15 $atom:id2 $atom:id1 $atom:id12 + $dihedral:id35 @dihedral:type35_unk_45b30 $atom:id30 $atom:id10 $atom:id5 $atom:id9 + $dihedral:id36 @dihedral:type36_unk_45b30 $atom:id27 $atom:id9 $atom:id8 $atom:id7 + $dihedral:id37 @dihedral:type37_unk_45b30 $atom:id27 $atom:id9 $atom:id8 $atom:id25 + $dihedral:id38 @dihedral:type38_unk_45b30 $atom:id22 $atom:id7 $atom:id8 $atom:id9 + $dihedral:id39 @dihedral:type39_unk_45b30 $atom:id25 $atom:id8 $atom:id7 $atom:id23 + $dihedral:id40 @dihedral:type40_unk_45b30 $atom:id27 $atom:id9 $atom:id5 $atom:id4 + $dihedral:id41 @dihedral:type41_unk_45b30 $atom:id10 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id42 @dihedral:type42_unk_45b30 $atom:id27 $atom:id9 $atom:id5 $atom:id10 + $dihedral:id43 @dihedral:type43_unk_45b30 $atom:id17 $atom:id3 $atom:id2 $atom:id15 + $dihedral:id44 @dihedral:type44_unk_45b30 $atom:id22 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id45 @dihedral:type45_unk_45b30 $atom:id19 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id46 @dihedral:type46_unk_45b30 $atom:id24 $atom:id8 $atom:id9 $atom:id5 + $dihedral:id47 @dihedral:type47_unk_45b30 $atom:id29 $atom:id10 $atom:id5 $atom:id6 + $dihedral:id48 @dihedral:type48_unk_45b30 $atom:id10 $atom:id5 $atom:id4 $atom:id3 + $dihedral:id49 @dihedral:type49_unk_45b30 $atom:id18 $atom:id4 $atom:id3 $atom:id16 + $dihedral:id50 @dihedral:type50_unk_45b30 $atom:id15 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id51 @dihedral:type51_unk_45b30 $atom:id28 $atom:id10 $atom:id5 $atom:id9 + $dihedral:id52 @dihedral:type52_unk_45b30 $atom:id18 $atom:id4 $atom:id5 $atom:id10 + $dihedral:id53 @dihedral:type53_unk_45b30 $atom:id23 $atom:id7 $atom:id6 $atom:id20 + $dihedral:id54 @dihedral:type54_unk_45b30 $atom:id22 $atom:id7 $atom:id6 $atom:id21 + $dihedral:id55 @dihedral:type55_unk_45b30 $atom:id19 $atom:id4 $atom:id5 $atom:id9 + $dihedral:id56 @dihedral:type56_unk_45b30 $atom:id14 $atom:id2 $atom:id1 $atom:id11 + $dihedral:id57 @dihedral:type57_unk_45b30 $atom:id12 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id58 @dihedral:type58_unk_45b30 $atom:id19 $atom:id4 $atom:id3 $atom:id17 + $dihedral:id59 @dihedral:type59_unk_45b30 $atom:id9 $atom:id5 $atom:id6 $atom:id7 + $dihedral:id60 @dihedral:type60_unk_45b30 $atom:id20 $atom:id6 $atom:id5 $atom:id9 + $dihedral:id61 @dihedral:type61_unk_45b30 $atom:id23 $atom:id7 $atom:id6 $atom:id5 + $dihedral:id62 @dihedral:type62_unk_45b30 $atom:id28 $atom:id10 $atom:id5 $atom:id6 + $dihedral:id63 @dihedral:type63_unk_45b30 $atom:id17 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id64 @dihedral:type64_unk_45b30 $atom:id20 $atom:id6 $atom:id7 $atom:id8 + $dihedral:id65 @dihedral:type65_unk_45b30 $atom:id25 $atom:id8 $atom:id9 $atom:id5 + $dihedral:id66 @dihedral:type66_unk_45b30 $atom:id24 $atom:id8 $atom:id7 $atom:id6 + $dihedral:id67 @dihedral:type67_unk_45b30 $atom:id24 $atom:id8 $atom:id7 $atom:id23 + $dihedral:id68 @dihedral:type68_unk_45b30 $atom:id16 $atom:id3 $atom:id2 $atom:id15 + $dihedral:id69 @dihedral:type69_unk_45b30 $atom:id26 $atom:id9 $atom:id5 $atom:id4 + $dihedral:id70 @dihedral:type70_unk_45b30 $atom:id26 $atom:id9 $atom:id5 $atom:id6 + $dihedral:id71 @dihedral:type71_unk_45b30 $atom:id15 $atom:id2 $atom:id1 $atom:id13 + $dihedral:id72 @dihedral:type72_unk_45b30 $atom:id30 $atom:id10 $atom:id5 $atom:id4 + $dihedral:id73 @dihedral:type73_unk_45b30 $atom:id8 $atom:id9 $atom:id5 $atom:id4 + $dihedral:id74 @dihedral:type74_unk_45b30 $atom:id21 $atom:id6 $atom:id5 $atom:id4 + $dihedral:id75 @dihedral:type75_unk_45b30 $atom:id17 $atom:id3 $atom:id2 $atom:id14 + $dihedral:id76 @dihedral:type76_unk_45b30 $atom:id23 $atom:id7 $atom:id8 $atom:id9 + $dihedral:id77 @dihedral:type77_unk_45b30 $atom:id18 $atom:id4 $atom:id5 $atom:id6 + $dihedral:id78 @dihedral:type78_unk_45b30 $atom:id18 $atom:id4 $atom:id5 $atom:id9 + $dihedral:id79 @dihedral:type79_unk_45b30 $atom:id21 $atom:id6 $atom:id5 $atom:id10 + $dihedral:id80 @dihedral:type80_unk_45b30 $atom:id27 $atom:id9 $atom:id5 $atom:id6 + $dihedral:id81 @dihedral:type81_unk_45b30 $atom:id14 $atom:id2 $atom:id3 $atom:id4 + $dihedral:id82 @dihedral:type82_unk_45b30 $atom:id17 $atom:id3 $atom:id2 $atom:id1 + $dihedral:id83 @dihedral:type83_unk_45b30 $atom:id18 $atom:id4 $atom:id3 $atom:id17 + $dihedral:id84 @dihedral:type84_unk_45b30 $atom:id19 $atom:id4 $atom:id3 $atom:id16 + $dihedral:id85 @dihedral:type85_unk_45b30 $atom:id29 $atom:id10 $atom:id5 $atom:id4 + $dihedral:id86 @dihedral:type86_unk_45b30 $atom:id16 $atom:id3 $atom:id4 $atom:id5 + $dihedral:id87 @dihedral:type87_unk_45b30 $atom:id15 $atom:id2 $atom:id1 $atom:id11 + $dihedral:id88 @dihedral:type88_unk_45b30 $atom:id14 $atom:id2 $atom:id1 $atom:id12 + $dihedral:id89 @dihedral:type89_unk_45b30 $atom:id19 $atom:id4 $atom:id5 $atom:id10 + $dihedral:id90 @dihedral:type90_unk_45b30 $atom:id30 $atom:id10 $atom:id5 $atom:id6 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_45b30 $atom:id5 $atom:id9 $atom:id4 $atom:id6 + $improper:id2 @improper:type2_unk_45b30 $atom:id5 $atom:id10 $atom:id4 $atom:id6 + $improper:id3 @improper:type3_unk_45b30 $atom:id1 $atom:id2 $atom:id11 $atom:id12 + $improper:id4 @improper:type4_unk_45b30 $atom:id1 $atom:id2 $atom:id11 $atom:id13 + $improper:id5 @improper:type5_unk_45b30 $atom:id2 $atom:id1 $atom:id3 $atom:id14 + $improper:id6 @improper:type6_unk_45b30 $atom:id2 $atom:id1 $atom:id3 $atom:id15 + $improper:id7 @improper:type7_unk_45b30 $atom:id3 $atom:id2 $atom:id4 $atom:id16 + $improper:id8 @improper:type8_unk_45b30 $atom:id3 $atom:id17 $atom:id2 $atom:id4 + $improper:id9 @improper:type9_unk_45b30 $atom:id4 $atom:id18 $atom:id3 $atom:id5 + $improper:id10 @improper:type10_unk_45b30 $atom:id4 $atom:id19 $atom:id5 $atom:id3 + $improper:id11 @improper:type11_unk_45b30 $atom:id6 $atom:id20 $atom:id5 $atom:id7 + $improper:id12 @improper:type12_unk_45b30 $atom:id6 $atom:id5 $atom:id21 $atom:id7 + $improper:id13 @improper:type13_unk_45b30 $atom:id7 $atom:id8 $atom:id22 $atom:id6 + $improper:id14 @improper:type14_unk_45b30 $atom:id7 $atom:id8 $atom:id23 $atom:id6 + $improper:id15 @improper:type15_unk_45b30 $atom:id8 $atom:id9 $atom:id7 $atom:id24 + $improper:id16 @improper:type16_unk_45b30 $atom:id8 $atom:id25 $atom:id9 $atom:id7 + $improper:id17 @improper:type17_unk_45b30 $atom:id9 $atom:id26 $atom:id5 $atom:id8 + $improper:id18 @improper:type18_unk_45b30 $atom:id9 $atom:id27 $atom:id5 $atom:id8 + $improper:id19 @improper:type19_unk_45b30 $atom:id10 $atom:id28 $atom:id29 $atom:id5 + $improper:id20 @improper:type20_unk_45b30 $atom:id10 $atom:id28 $atom:id5 $atom:id30 + } +} # end of "C9H20N+pyro inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/C9H20N+pyro.pdb b/electrolytes/ff/C9H20N+pyro.pdb new file mode 100644 index 0000000..dcaf0bd --- /dev/null +++ b/electrolytes/ff/C9H20N+pyro.pdb @@ -0,0 +1,63 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.519 1.000 0.000 +ATOM 3 C02 UNK 1 -1.096 1.000 1.420 +ATOM 4 C03 UNK 1 -2.625 1.002 1.347 +ATOM 5 N04 UNK 1 -3.334 1.000 2.716 +ATOM 6 C05 UNK 1 -4.859 1.000 2.477 +ATOM 7 C06 UNK 1 -5.191 2.464 2.287 +ATOM 8 C07 UNK 1 -4.338 3.152 3.334 +ATOM 9 C08 UNK 1 -3.091 2.298 3.510 +ATOM 10 C09 UNK 1 -2.947 -0.228 3.527 +ATOM 11 H0A UNK 1 1.375 0.999 -1.029 +ATOM 12 H0B UNK 1 1.391 0.111 0.504 +ATOM 13 H0C UNK 1 1.393 1.887 0.504 +ATOM 14 H0D UNK 1 -0.877 0.116 -0.544 +ATOM 15 H0E UNK 1 -0.874 1.883 -0.546 +ATOM 16 H0F UNK 1 -0.726 1.881 1.955 +ATOM 17 H0G UNK 1 -0.729 0.115 1.950 +ATOM 18 H0H UNK 1 -2.972 0.107 0.816 +ATOM 19 H0I UNK 1 -2.970 1.887 0.802 +ATOM 20 H0J UNK 1 -5.342 0.604 3.377 +ATOM 21 H0K UNK 1 -5.096 0.371 1.614 +ATOM 22 H0M UNK 1 -6.257 2.666 2.424 +ATOM 23 H0N UNK 1 -4.917 2.806 1.284 +ATOM 24 H0O UNK 1 -4.882 3.211 4.285 +ATOM 25 H0P UNK 1 -4.086 4.176 3.041 +ATOM 26 H0Q UNK 1 -2.947 2.036 4.564 +ATOM 27 H0R UNK 1 -2.194 2.793 3.134 +ATOM 28 H0S UNK 1 -3.099 -1.114 2.905 +ATOM 29 H0T UNK 1 -3.581 -0.276 4.418 +ATOM 30 H0U UNK 1 -1.901 -0.133 3.830 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 5 6 +CONECT 6 7 +CONECT 7 8 +CONECT 5 9 +CONECT 5 10 +CONECT 1 11 +CONECT 1 12 +CONECT 1 13 +CONECT 2 14 +CONECT 2 15 +CONECT 3 16 +CONECT 3 17 +CONECT 4 18 +CONECT 4 19 +CONECT 6 20 +CONECT 6 21 +CONECT 7 22 +CONECT 7 23 +CONECT 8 24 +CONECT 8 25 +CONECT 9 26 +CONECT 9 27 +CONECT 10 28 +CONECT 10 29 +CONECT 10 30 +CONECT 8 9 +END \ No newline at end of file diff --git a/electrolytes/ff/CCl4.pdb b/electrolytes/ff/CCl4.pdb new file mode 100644 index 0000000..75d074b --- /dev/null +++ b/electrolytes/ff/CCl4.pdb @@ -0,0 +1,13 @@ +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-09-18 +HETATM 1 C1 UNL 1 0.000 0.000 0.000 1.00 0.00 C +HETATM 2 CL1 UNL 1 1.292 -1.211 -0.160 1.00 0.00 Cl +HETATM 3 CL2 UNL 1 0.706 1.631 -0.066 1.00 0.00 Cl +HETATM 4 CL3 UNL 1 -1.164 -0.196 -1.329 1.00 0.00 Cl +HETATM 5 CL4 UNL 1 -0.833 -0.223 1.555 1.00 0.00 Cl +TER 6 UNL 1 +CONECT 1 2 3 4 5 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 +END diff --git a/electrolytes/ff/CF3O3S-.lt b/electrolytes/ff/CF3O3S-.lt new file mode 100644 index 0000000..02da99c --- /dev/null +++ b/electrolytes/ff/CF3O3S-.lt @@ -0,0 +1,95 @@ +CF3O3S- inherits OPLSCM1A { + ### Inheriting from oplsaa.lt + write("Data Atoms") { + $atom:c1_cf3o3s $mol @atom:C1_cf3o3s 0.2692 -0.951 0.000 -0.000 + $atom:f1_cf3o3s $mol @atom:F1_cf3o3s -0.1637 -1.417 -1.319 -0.000 + $atom:f2_cf3o3s $mol @atom:F2_cf3o3s -0.1637 -1.417 0.660 -1.142 + $atom:f3_cf3o3s $mol @atom:F3_cf3o3s -0.1637 -1.417 0.659 1.142 + $atom:s1_cf3o3s $mol @atom:S1_cf3o3s 1.1887 0.863 0.000 0.000 + $atom:o1_cf3o3s $mol @atom:O1_cf3o3s -0.6556 1.344 1.373 0.000 + $atom:o2_cf3o3s $mol @atom:O2_cf3o3s -0.6556 1.344 -0.687 1.189 + $atom:o3_cf3o3s $mol @atom:O3_cf3o3s -0.6556 1.344 -0.686 -1.189 + } +write_once("Data Masses") { + @atom:C1_cf3o3s 12.011 + @atom:S1_cf3o3s 32.06 + @atom:O1_cf3o3s 15.999 + @atom:O2_cf3o3s 15.999 + @atom:O3_cf3o3s 15.999 + @atom:F1_cf3o3s 18.998 + @atom:F2_cf3o3s 18.998 + @atom:F3_cf3o3s 18.998 + } + write("Data Bonds") { + $bond:cs1_cf3o3s @bond:CS1_cf3o3s $atom:c1_cf3o3s $atom:s1_cf3o3s + $bond:cf1_cf3o3s @bond:CF1_cf3o3s $atom:c1_cf3o3s $atom:f1_cf3o3s + $bond:cf2_cf3o3s @bond:CF2_cf3o3s $atom:c1_cf3o3s $atom:f2_cf3o3s + $bond:cf3_cf3o3s @bond:CF3_cf3o3s $atom:c1_cf3o3s $atom:f3_cf3o3s + $bond:so1_cf3o3s @bond:SO1_cf3o3s $atom:s1_cf3o3s $atom:o1_cf3o3s + $bond:so2_cf3o3s @bond:SO2_cf3o3s $atom:s1_cf3o3s $atom:o2_cf3o3s + $bond:so3_cf3o3s @bond:SO3_cf3o3s $atom:s1_cf3o3s $atom:o3_cf3o3s + } + write("Data Angles") { + $angle:fcf1_cf3o3s @angle:FCF1_cf3o3s $atom:f1_cf3o3s $atom:c1_cf3o3s $atom:f2_cf3o3s + $angle:fcf2_cf3o3s @angle:FCF2_cf3o3s $atom:f2_cf3o3s $atom:c1_cf3o3s $atom:f3_cf3o3s + $angle:fcf3_cf3o3s @angle:FCF3_cf3o3s $atom:f3_cf3o3s $atom:c1_cf3o3s $atom:f1_cf3o3s + $angle:fcs1_cf3o3s @angle:FCS1_cf3o3s $atom:f1_cf3o3s $atom:c1_cf3o3s $atom:s1_cf3o3s + $angle:fcs2_cf3o3s @angle:FCS2_cf3o3s $atom:f2_cf3o3s $atom:c1_cf3o3s $atom:s1_cf3o3s + $angle:fcs3_cf3o3s @angle:FCS3_cf3o3s $atom:f3_cf3o3s $atom:c1_cf3o3s $atom:s1_cf3o3s + $angle:oso1_cf3o3s @angle:OSO1_cf3o3s $atom:o1_cf3o3s $atom:s1_cf3o3s $atom:o2_cf3o3s + $angle:oso2_cf3o3s @angle:OSO2_cf3o3s $atom:o2_cf3o3s $atom:s1_cf3o3s $atom:o3_cf3o3s + $angle:oso3_cf3o3s @angle:OSO3_cf3o3s $atom:o3_cf3o3s $atom:s1_cf3o3s $atom:o1_cf3o3s + $angle:cso1_cf3o3s @angle:CSO1_cf3o3s $atom:c1_cf3o3s $atom:s1_cf3o3s $atom:o1_cf3o3s + $angle:cso2_cf3o3s @angle:CSO2_cf3o3s $atom:c1_cf3o3s $atom:s1_cf3o3s $atom:o2_cf3o3s + $angle:cso3_cf3o3s @angle:CSO3_cf3o3s $atom:c1_cf3o3s $atom:s1_cf3o3s $atom:o3_cf3o3s + } + write("Data Impropers") { + $improper:oscf1_cf3o3s @improper:OSCF1_cf3o3s $atom:o1_cf3o3s $atom:s1_cf3o3s $atom:c1_cf3o3s $atom:f1_cf3o3s + $improper:oscf2_cf3o3s @improper:OSCF2_cf3o3s $atom:o1_cf3o3s $atom:s1_cf3o3s $atom:c1_cf3o3s $atom:f2_cf3o3s + $improper:oscf3_cf3o3s @improper:OSCF3_cf3o3s $atom:o1_cf3o3s $atom:s1_cf3o3s $atom:c1_cf3o3s $atom:f3_cf3o3s + $improper:oscf4_cf3o3s @improper:OSCF4_cf3o3s $atom:o2_cf3o3s $atom:s1_cf3o3s $atom:c1_cf3o3s $atom:f1_cf3o3s + $improper:oscf5_cf3o3s @improper:OSCF5_cf3o3s $atom:o2_cf3o3s $atom:s1_cf3o3s $atom:c1_cf3o3s $atom:f2_cf3o3s + $improper:oscf6_cf3o3s @improper:OSCF6_cf3o3s $atom:o2_cf3o3s $atom:s1_cf3o3s $atom:c1_cf3o3s $atom:f3_cf3o3s + $improper:oscf7_cf3o3s @improper:OSCF7_cf3o3s $atom:o3_cf3o3s $atom:s1_cf3o3s $atom:c1_cf3o3s $atom:f1_cf3o3s + $improper:oscf8_cf3o3s @improper:OSCF8_cf3o3s $atom:o3_cf3o3s $atom:s1_cf3o3s $atom:c1_cf3o3s $atom:f2_cf3o3s + $improper:oscf9_cf3o3s @improper:OSCF9_cf3o3s $atom:o3_cf3o3s $atom:s1_cf3o3s $atom:c1_cf3o3s $atom:f3_cf3o3s + } + write_once("In Settings") { + bond_coeff @bond:CS1_cf3o3s 233.03 1.818 + bond_coeff @bond:CF1_cf3o3s 441.92 1.323 + bond_coeff @bond:CF2_cf3o3s 441.92 1.323 + bond_coeff @bond:CF3_cf3o3s 441.92 1.323 + bond_coeff @bond:SO1_cf3o3s 637.07 1.437 + bond_coeff @bond:SO2_cf3o3s 637.07 1.437 + bond_coeff @bond:SO3_cf3o3s 637.07 1.437 + angle_coeff @angle:FCF1_cf3o3s 93.33 107.1 + angle_coeff @angle:FCF2_cf3o3s 93.33 107.1 + angle_coeff @angle:FCF3_cf3o3s 93.33 107.1 + angle_coeff @angle:FCS1_cf3o3s 82.93 111.7 + angle_coeff @angle:FCS2_cf3o3s 82.93 111.7 + angle_coeff @angle:FCS3_cf3o3s 82.93 111.7 + angle_coeff @angle:OSO1_cf3o3s 115.80 118.5 + angle_coeff @angle:OSO2_cf3o3s 115.80 118.5 + angle_coeff @angle:OSO3_cf3o3s 115.80 118.5 + angle_coeff @angle:CSO1_cf3o3s 103.97 102.6 + angle_coeff @angle:CSO2_cf3o3s 103.97 102.6 + angle_coeff @angle:CSO3_cf3o3s 103.97 102.6 + improper_coeff @improper:OSCF1_cf3o3s 0.694 1 3 + improper_coeff @improper:OSCF2_cf3o3s 0.694 1 3 + improper_coeff @improper:OSCF3_cf3o3s 0.694 1 3 + improper_coeff @improper:OSCF4_cf3o3s 0.694 1 3 + improper_coeff @improper:OSCF5_cf3o3s 0.694 1 3 + improper_coeff @improper:OSCF6_cf3o3s 0.694 1 3 + improper_coeff @improper:OSCF7_cf3o3s 0.694 1 3 + improper_coeff @improper:OSCF8_cf3o3s 0.694 1 3 + improper_coeff @improper:OSCF9_cf3o3s 0.694 1 3 + pair_coeff @atom:C1_cf3o3s @atom:C1_cf3o3s 0.066 3.5 + pair_coeff @atom:S1_cf3o3s @atom:S1_cf3o3s 0.25 2.55 + pair_coeff @atom:O1_cf3o3s @atom:O1_cf3o3s 0.21 2.96 + pair_coeff @atom:O2_cf3o3s @atom:O2_cf3o3s 0.21 2.96 + pair_coeff @atom:O3_cf3o3s @atom:O3_cf3o3s 0.21 2.96 + pair_coeff @atom:F1_cf3o3s @atom:F1_cf3o3s 0.053 2.95 + pair_coeff @atom:F2_cf3o3s @atom:F2_cf3o3s 0.053 2.95 + pair_coeff @atom:F3_cf3o3s @atom:F3_cf3o3s 0.053 2.95 + } +} # end of "CF3O3S-" type definition diff --git a/electrolytes/ff/CF3O3S-.pdb b/electrolytes/ff/CF3O3S-.pdb new file mode 100644 index 0000000..6c2aaf6 --- /dev/null +++ b/electrolytes/ff/CF3O3S-.pdb @@ -0,0 +1,18 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 -0.951 0.000 0.000 +ATOM 2 F01 UNK 1 -1.417 -1.319 -0.000 +ATOM 3 F02 UNK 1 -1.417 0.660 -1.142 +ATOM 4 F03 UNK 1 -1.417 0.659 1.142 +ATOM 5 S04 UNK 1 0.863 0.000 0.000 +ATOM 6 O05 UNK 1 1.344 1.373 0.000 +ATOM 7 O06 UNK 1 1.344 -0.687 1.189 +ATOM 8 O07 UNK 1 1.344 -0.686 -1.189 +CONECT 1 2 3 4 5 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 6 7 8 +CONECT 6 5 +CONECT 7 5 +CONECT 8 5 +END diff --git a/electrolytes/ff/CH2Cl2.pdb b/electrolytes/ff/CH2Cl2.pdb new file mode 100644 index 0000000..98120c0 --- /dev/null +++ b/electrolytes/ff/CH2Cl2.pdb @@ -0,0 +1,13 @@ +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-09-18 +HETATM 1 C1 UNL 1 -0.008 -0.154 0.002 1.00 0.00 C +HETATM 2 CL1 UNL 1 -1.405 0.945 -0.013 1.00 0.00 Cl +HETATM 3 CL2 UNL 1 1.494 0.797 -0.014 1.00 0.00 Cl +HETATM 4 H1 UNL 1 -0.040 -0.779 0.918 1.00 0.00 H +HETATM 5 H2 UNL 1 -0.041 -0.808 -0.893 1.00 0.00 H +TER 6 UNL 1 +CONECT 1 2 3 4 5 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 +END diff --git a/electrolytes/ff/CH3NO2.pdb b/electrolytes/ff/CH3NO2.pdb new file mode 100644 index 0000000..b32589f --- /dev/null +++ b/electrolytes/ff/CH3NO2.pdb @@ -0,0 +1,17 @@ +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-09-18 +HETATM 1 C1 UNL 1 -0.645 -0.017 0.068 1.00 0.00 C +HETATM 2 N1 UNL 1 0.789 0.052 -0.169 1.00 0.00 N +HETATM 3 O1 UNL 1 1.356 1.163 -0.215 1.00 0.00 O +HETATM 4 O2 UNL 1 1.549 -1.089 -0.071 1.00 0.00 O +HETATM 5 H1 UNL 1 -1.043 -0.984 -0.305 1.00 0.00 H +HETATM 6 H2 UNL 1 -1.160 0.811 -0.464 1.00 0.00 H +HETATM 7 H3 UNL 1 -0.845 0.065 1.157 1.00 0.00 H +TER 8 UNL 1 +CONECT 1 2 5 6 7 +CONECT 2 1 3 4 +CONECT 3 2 +CONECT 4 2 +CONECT 5 1 +CONECT 6 1 +CONECT 7 1 +END diff --git a/electrolytes/ff/CH3O-.lt b/electrolytes/ff/CH3O-.lt new file mode 100644 index 0000000..8a62c61 --- /dev/null +++ b/electrolytes/ff/CH3O-.lt @@ -0,0 +1,57 @@ +CH3O- inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_ch3o- @atom:type1_c_ch3o- 0.066 3.5000000 + pair_coeff @atom:type2_o_ch3o- @atom:type2_o_ch3o- 0.170 3.1200000 + pair_coeff @atom:type3_h_ch3o- @atom:type3_h_ch3o- 0.030 2.5000000 + pair_coeff @atom:type4_h_ch3o- @atom:type4_h_ch3o- 0.030 2.5000000 + pair_coeff @atom:type5_h_ch3o- @atom:type5_h_ch3o- 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_ch3o 320.0000 1.4100 + bond_coeff @bond:type2_ch3o 340.0000 1.0900 + bond_coeff @bond:type3_ch3o 340.0000 1.0900 + bond_coeff @bond:type4_ch3o 340.0000 1.0900 + } + write_once("In Settings") { + angle_coeff @angle:type1_ch3o 35.000 109.500 + angle_coeff @angle:type2_ch3o 35.000 109.500 + angle_coeff @angle:type3_ch3o 35.000 109.500 + angle_coeff @angle:type4_ch3o 33.000 107.800 + angle_coeff @angle:type5_ch3o 33.000 107.800 + angle_coeff @angle:type6_ch3o 33.000 107.800 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_ch3o- 12.011 + @atom:type2_o_ch3o- 15.999 + @atom:type3_h_ch3o- 1.008 + @atom:type4_h_ch3o- 1.008 + @atom:type5_h_ch3o- 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_ch3o- -0.135268 -0.05600 -0.01200 0.01600 + $atom:id2 $mol:m1 @atom:type2_o_ch3o- 0.150581 1.34100 -0.13700 -0.12800 + $atom:id3 $mol:m1 @atom:type3_h_ch3o- 0.328229 -0.34400 0.05200 1.06500 + $atom:id4 $mol:m1 @atom:type4_h_ch3o- 0.328229 -0.37200 0.91500 -0.46200 + $atom:id5 $mol:m1 @atom:type5_h_ch3o- 0.328229 -0.57800 -0.81800 -0.50000 + } + write("Data Bonds") { + $bond:id1 @bond:type1_ch3o $atom:id2 $atom:id1 + $bond:id2 @bond:type2_ch3o $atom:id3 $atom:id1 + $bond:id3 @bond:type3_ch3o $atom:id4 $atom:id1 + $bond:id4 @bond:type4_ch3o $atom:id5 $atom:id1 + } + write("Data Angles") { + $angle:id1 @angle:type1_ch3o $atom:id3 $atom:id1 $atom:id2 + $angle:id2 @angle:type2_ch3o $atom:id4 $atom:id1 $atom:id2 + $angle:id3 @angle:type3_ch3o $atom:id5 $atom:id1 $atom:id2 + $angle:id4 @angle:type4_ch3o $atom:id4 $atom:id1 $atom:id3 + $angle:id5 @angle:type5_ch3o $atom:id5 $atom:id1 $atom:id3 + $angle:id6 @angle:type6_ch3o $atom:id5 $atom:id1 $atom:id4 + } +} # end of "CH3O- inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/CH3O-.pdb b/electrolytes/ff/CH3O-.pdb new file mode 100644 index 0000000..2c9315b --- /dev/null +++ b/electrolytes/ff/CH3O-.pdb @@ -0,0 +1,9 @@ +REMARK 1 PDBFIXER FROM: CH3O-.openmm.pdb +REMARK 1 CREATED WITH OPENMM 7.7, 2024-07-09 +HETATM 1 C00 UNK 1 -0.056 -0.012 0.016 1.00 0.00 C +HETATM 2 O01 UNK 1 1.341 -0.137 -0.128 1.00 0.00 O +HETATM 3 H02 UNK 1 -0.344 0.052 1.065 1.00 0.00 H +HETATM 4 H03 UNK 1 -0.372 0.915 -0.462 1.00 0.00 H +HETATM 5 H04 UNK 1 -0.578 -0.818 -0.500 1.00 0.00 H +TER 6 UNK 1 +END diff --git a/electrolytes/ff/CH3OH.pdb b/electrolytes/ff/CH3OH.pdb new file mode 100644 index 0000000..88519b6 --- /dev/null +++ b/electrolytes/ff/CH3OH.pdb @@ -0,0 +1,15 @@ +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-09-18 +HETATM 1 C1 UNL 1 -0.358 0.008 -0.021 1.00 0.00 C +HETATM 2 O1 UNL 1 0.909 -0.535 -0.261 1.00 0.00 O +HETATM 3 H1 UNL 1 -0.547 0.072 1.072 1.00 0.00 H +HETATM 4 H2 UNL 1 -0.434 1.019 -0.476 1.00 0.00 H +HETATM 5 H3 UNL 1 -1.127 -0.648 -0.479 1.00 0.00 H +HETATM 6 H4 UNL 1 1.557 0.084 0.165 1.00 0.00 H +TER 7 UNL 1 +CONECT 1 2 3 4 5 +CONECT 2 1 6 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 +CONECT 6 2 +END diff --git a/electrolytes/ff/CH4N2O.lt b/electrolytes/ff/CH4N2O.lt new file mode 100644 index 0000000..904f3ec --- /dev/null +++ b/electrolytes/ff/CH4N2O.lt @@ -0,0 +1,108 @@ +CH4N2O inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_c_unk_d3da1 @atom:type1_c_unk_d3da1 0.070 3.5500000 + pair_coeff @atom:type2_o_unk_d3da1 @atom:type2_o_unk_d3da1 0.210 2.9600000 + pair_coeff @atom:type3_n_unk_d3da1 @atom:type3_n_unk_d3da1 0.170 3.2500000 + pair_coeff @atom:type4_n_unk_d3da1 @atom:type4_n_unk_d3da1 0.170 3.2500000 + pair_coeff @atom:type5_h_unk_d3da1 @atom:type5_h_unk_d3da1 0.030 2.5000000 + pair_coeff @atom:type6_h_unk_d3da1 @atom:type6_h_unk_d3da1 0.030 2.5000000 + pair_coeff @atom:type7_h_unk_d3da1 @atom:type7_h_unk_d3da1 0.030 2.5000000 + pair_coeff @atom:type8_h_unk_d3da1 @atom:type8_h_unk_d3da1 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_d3da1 570.0000 1.2290 + bond_coeff @bond:type2_unk_d3da1 490.0000 1.3350 + bond_coeff @bond:type3_unk_d3da1 490.0000 1.3350 + bond_coeff @bond:type4_unk_d3da1 434.0000 1.0100 + bond_coeff @bond:type5_unk_d3da1 434.0000 1.0100 + bond_coeff @bond:type6_unk_d3da1 434.0000 1.0100 + bond_coeff @bond:type7_unk_d3da1 434.0000 1.0100 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_d3da1 80.000 122.900 + angle_coeff @angle:type2_unk_d3da1 80.000 122.900 + angle_coeff @angle:type3_unk_d3da1 35.000 119.800 + angle_coeff @angle:type4_unk_d3da1 35.000 119.800 + angle_coeff @angle:type5_unk_d3da1 35.000 119.800 + angle_coeff @angle:type6_unk_d3da1 35.000 119.800 + angle_coeff @angle:type7_unk_d3da1 70.000 114.200 + angle_coeff @angle:type8_unk_d3da1 35.000 120.000 + angle_coeff @angle:type9_unk_d3da1 35.000 120.000 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_d3da1 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_d3da1 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type3_unk_d3da1 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type4_unk_d3da1 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type5_unk_d3da1 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type6_unk_d3da1 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type7_unk_d3da1 opls 0.000 4.900 0.000 0.000 + dihedral_coeff @dihedral:type8_unk_d3da1 opls 0.000 4.900 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_d3da1 10.500 -1 2 + improper_coeff @improper:type2_unk_d3da1 2.500 -1 2 + improper_coeff @improper:type3_unk_d3da1 2.500 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_c_unk_d3da1 12.011 + @atom:type2_o_unk_d3da1 15.999 + @atom:type3_n_unk_d3da1 14.007 + @atom:type4_n_unk_d3da1 14.007 + @atom:type5_h_unk_d3da1 1.008 + @atom:type6_h_unk_d3da1 1.008 + @atom:type7_h_unk_d3da1 1.008 + @atom:type8_h_unk_d3da1 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_c_unk_d3da1 0.99350000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_o_unk_d3da1 -0.48240000 -0.220 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_n_unk_d3da1 -1.34340000 1.733 1.00000 -1.12946 + $atom:id4 $mol:m1 @atom:type4_n_unk_d3da1 -1.34350000 1.733 0.99857 1.12948 + $atom:id5 $mol:m1 @atom:type5_h_unk_d3da1 0.54390000 1.233 1.00000 -2.00793 + $atom:id6 $mol:m1 @atom:type6_h_unk_d3da1 0.54390000 2.739 1.00106 -1.13186 + $atom:id7 $mol:m1 @atom:type7_h_unk_d3da1 0.54400000 1.233 0.99746 2.00797 + $atom:id8 $mol:m1 @atom:type8_h_unk_d3da1 0.54400000 2.739 0.99963 1.13188 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_d3da1 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_d3da1 $atom:id3 $atom:id1 + $bond:id3 @bond:type3_unk_d3da1 $atom:id4 $atom:id1 + $bond:id4 @bond:type4_unk_d3da1 $atom:id5 $atom:id3 + $bond:id5 @bond:type5_unk_d3da1 $atom:id6 $atom:id3 + $bond:id6 @bond:type6_unk_d3da1 $atom:id7 $atom:id4 + $bond:id7 @bond:type7_unk_d3da1 $atom:id8 $atom:id4 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_d3da1 $atom:id2 $atom:id1 $atom:id3 + $angle:id2 @angle:type2_unk_d3da1 $atom:id2 $atom:id1 $atom:id4 + $angle:id3 @angle:type3_unk_d3da1 $atom:id1 $atom:id3 $atom:id5 + $angle:id4 @angle:type4_unk_d3da1 $atom:id1 $atom:id3 $atom:id6 + $angle:id5 @angle:type5_unk_d3da1 $atom:id1 $atom:id4 $atom:id7 + $angle:id6 @angle:type6_unk_d3da1 $atom:id1 $atom:id4 $atom:id8 + $angle:id7 @angle:type7_unk_d3da1 $atom:id3 $atom:id1 $atom:id4 + $angle:id8 @angle:type8_unk_d3da1 $atom:id7 $atom:id4 $atom:id8 + $angle:id9 @angle:type9_unk_d3da1 $atom:id5 $atom:id3 $atom:id6 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_d3da1 $atom:id5 $atom:id3 $atom:id1 $atom:id2 + $dihedral:id2 @dihedral:type2_unk_d3da1 $atom:id7 $atom:id4 $atom:id1 $atom:id2 + $dihedral:id3 @dihedral:type3_unk_d3da1 $atom:id8 $atom:id4 $atom:id1 $atom:id2 + $dihedral:id4 @dihedral:type4_unk_d3da1 $atom:id6 $atom:id3 $atom:id1 $atom:id4 + $dihedral:id5 @dihedral:type5_unk_d3da1 $atom:id6 $atom:id3 $atom:id1 $atom:id2 + $dihedral:id6 @dihedral:type6_unk_d3da1 $atom:id5 $atom:id3 $atom:id1 $atom:id4 + $dihedral:id7 @dihedral:type7_unk_d3da1 $atom:id7 $atom:id4 $atom:id1 $atom:id3 + $dihedral:id8 @dihedral:type8_unk_d3da1 $atom:id8 $atom:id4 $atom:id1 $atom:id3 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_d3da1 $atom:id1 $atom:id2 $atom:id3 $atom:id4 + $improper:id2 @improper:type2_unk_d3da1 $atom:id3 $atom:id1 $atom:id5 $atom:id6 + $improper:id3 @improper:type3_unk_d3da1 $atom:id4 $atom:id1 $atom:id7 $atom:id8 + } +} # end of "CH4N2O inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/CH4N2O.pdb b/electrolytes/ff/CH4N2O.pdb new file mode 100644 index 0000000..f94cca3 --- /dev/null +++ b/electrolytes/ff/CH4N2O.pdb @@ -0,0 +1,18 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 C00 UNK 1 1.000 1.000 0.000 +ATOM 2 O01 UNK 1 -0.220 1.000 0.000 +ATOM 3 N02 UNK 1 1.733 1.000 -1.129 +ATOM 4 N03 UNK 1 1.733 0.999 1.129 +ATOM 5 H04 UNK 1 1.233 1.000 -2.008 +ATOM 6 H05 UNK 1 2.739 1.001 -1.132 +ATOM 7 H06 UNK 1 1.233 0.997 2.008 +ATOM 8 H07 UNK 1 2.739 1.000 1.132 +TER +CONECT 1 2 +CONECT 1 3 +CONECT 1 4 +CONECT 3 5 +CONECT 3 6 +CONECT 4 7 +CONECT 4 8 +END \ No newline at end of file diff --git a/electrolytes/ff/CHBr3.pdb b/electrolytes/ff/CHBr3.pdb new file mode 100644 index 0000000..790124d --- /dev/null +++ b/electrolytes/ff/CHBr3.pdb @@ -0,0 +1,13 @@ +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-09-18 +HETATM 1 C1 UNL 1 0.003 0.000 0.165 1.00 0.00 C +HETATM 2 BR1 UNL 1 -1.352 -1.232 -0.456 1.00 0.00 Br +HETATM 3 BR2 UNL 1 -0.402 1.779 -0.475 1.00 0.00 Br +HETATM 4 BR3 UNL 1 1.730 -0.549 -0.508 1.00 0.00 Br +HETATM 5 H1 UNL 1 0.021 0.002 1.274 1.00 0.00 H +TER 6 UNL 1 +CONECT 1 2 3 4 5 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 +END diff --git a/electrolytes/ff/CHCl3.pdb b/electrolytes/ff/CHCl3.pdb new file mode 100644 index 0000000..42857cc --- /dev/null +++ b/electrolytes/ff/CHCl3.pdb @@ -0,0 +1,13 @@ +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-09-18 +HETATM 1 C1 UNL 1 0.001 -0.005 0.134 1.00 0.00 C +HETATM 2 CL1 UNL 1 -0.789 1.497 -0.396 1.00 0.00 Cl +HETATM 3 CL2 UNL 1 1.672 -0.042 -0.474 1.00 0.00 Cl +HETATM 4 CL3 UNL 1 -0.893 -1.402 -0.506 1.00 0.00 Cl +HETATM 5 H1 UNL 1 0.010 -0.047 1.242 1.00 0.00 H +TER 6 UNL 1 +CONECT 1 2 3 4 5 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 +END diff --git a/electrolytes/ff/CHO3-.lt b/electrolytes/ff/CHO3-.lt new file mode 100644 index 0000000..ebcd3ad --- /dev/null +++ b/electrolytes/ff/CHO3-.lt @@ -0,0 +1,67 @@ +CHO3- inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_o_unk_e2b78 @atom:type1_o_unk_e2b78 0.170 3.1200000 + pair_coeff @atom:type2_c_unk_e2b78 @atom:type2_c_unk_e2b78 0.070 3.5500000 + pair_coeff @atom:type3_o_unk_e2b78 @atom:type3_o_unk_e2b78 0.210 2.9600000 + pair_coeff @atom:type4_o_unk_e2b78 @atom:type4_o_unk_e2b78 0.210 2.9600000 + pair_coeff @atom:type5_h_unk_e2b78 @atom:type5_h_unk_e2b78 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_e2b78 450.0000 1.3640 + bond_coeff @bond:type2_unk_e2b78 656.0000 1.2500 + bond_coeff @bond:type3_unk_e2b78 656.0000 1.2500 + bond_coeff @bond:type4_unk_e2b78 553.0000 0.9450 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_e2b78 80.000 121.000 + angle_coeff @angle:type2_unk_e2b78 80.000 121.000 + angle_coeff @angle:type3_unk_e2b78 35.000 113.000 + angle_coeff @angle:type4_unk_e2b78 80.000 126.000 + } + write_once("In Settings") { + dihedral_coeff @dihedral:type1_unk_e2b78 opls 0.000 5.500 0.000 0.000 + dihedral_coeff @dihedral:type2_unk_e2b78 opls 0.000 5.500 0.000 0.000 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_e2b78 10.500 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_o_unk_e2b78 15.999 + @atom:type2_c_unk_e2b78 12.011 + @atom:type3_o_unk_e2b78 15.999 + @atom:type4_o_unk_e2b78 15.999 + @atom:type5_h_unk_e2b78 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_o_unk_e2b78 -0.57190000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_c_unk_e2b78 0.49760000 -0.326 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_o_unk_e2b78 -0.64920000 -0.764 1.00000 1.17557 + $atom:id4 $mol:m1 @atom:type4_o_unk_e2b78 -0.64920000 -0.909 1.00140 -1.10672 + $atom:id5 $mol:m1 @atom:type5_h_unk_e2b78 0.37280000 1.020 1.00000 0.97870 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_e2b78 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_e2b78 $atom:id3 $atom:id2 + $bond:id3 @bond:type3_unk_e2b78 $atom:id4 $atom:id2 + $bond:id4 @bond:type4_unk_e2b78 $atom:id5 $atom:id1 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_e2b78 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type2_unk_e2b78 $atom:id1 $atom:id2 $atom:id4 + $angle:id3 @angle:type3_unk_e2b78 $atom:id2 $atom:id1 $atom:id5 + $angle:id4 @angle:type4_unk_e2b78 $atom:id3 $atom:id2 $atom:id4 + } + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1_unk_e2b78 $atom:id5 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id2 @dihedral:type2_unk_e2b78 $atom:id5 $atom:id1 $atom:id2 $atom:id4 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_e2b78 $atom:id2 $atom:id1 $atom:id3 $atom:id4 + } +} # end of "CHO3- inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/CHO3-.pdb b/electrolytes/ff/CHO3-.pdb new file mode 100644 index 0000000..71fbee3 --- /dev/null +++ b/electrolytes/ff/CHO3-.pdb @@ -0,0 +1,12 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 O00 UNK 1 1.000 1.000 0.000 +ATOM 2 C01 UNK 1 -0.326 1.000 0.000 +ATOM 3 O02 UNK 1 -0.764 1.000 1.176 +ATOM 4 O03 UNK 1 -0.909 1.001 -1.107 +ATOM 5 H04 UNK 1 1.020 1.000 0.979 +TER +CONECT 1 2 +CONECT 2 3 +CONECT 2 4 +CONECT 1 5 +END \ No newline at end of file diff --git a/electrolytes/ff/CO3-2.lt b/electrolytes/ff/CO3-2.lt new file mode 100644 index 0000000..25fa65e --- /dev/null +++ b/electrolytes/ff/CO3-2.lt @@ -0,0 +1,37 @@ +CO3-2 inherits OPLSCM1A { + ### Inheriting from oplsaa.lt + write("Data Atoms") { + $atom:c1_co3 $mol:m @atom:C1_co3 0.401 -2.14 -0.595 1.245 + $atom:o1_co3 $mol:m @atom:Os1_co3 -0.8 -2.799 -1.157 0.332 + $atom:o2_co3 $mol:m @atom:O2_co3 -0.8 -2.801 0.055 2.278 + $atom:o3_co3 $mol:m @atom:O3_co3 -0.8 -0.753 -0.626 1.219 + } + write_once("Data Masses") { + @atom:Os1_co3 15.9994 + @atom:O2_co3 15.9994 + @atom:O3_co3 15.9994 + @atom:C1_co3 12.00 + } + write("Data Bonds") { + $bond:co1_co3 @bond:COs1_co3 $atom:c1_co3 $atom:o1_co3 + $bond:co2_co3 @bond:CO2_co3 $atom:c1_co3 $atom:o2_co3 + $bond:co3_co3 @bond:CO3_co3 $atom:c1_co3 $atom:o3_co3 + } + write("Data Angles") { + $angle:oco1_co3 @angle:OCOs1_co3 $atom:o1_co3 $atom:c1_co3 $atom:o2_co3 + $angle:oco2_co3 @angle:OCO2_co3 $atom:o2_co3 $atom:c1_co3 $atom:o3_co3 + $angle:oco3_co3 @angle:OCOs3_co3 $atom:o3_co3 $atom:c1_co3 $atom:o1_co3 + } + write_once("In Settings") { + bond_coeff @bond:COs1_co3 284.8 1.4320 + bond_coeff @bond:CO2_co3 438.1 1.3170 + bond_coeff @bond:CO3_co3 438.1 1.3170 + angle_coeff @angle:OCOs1_co3 114.8 123.25 + angle_coeff @angle:OCO2_co3 118.8 130.25 + angle_coeff @angle:OCOs3_co3 114.8 123.25 + pair_coeff @atom:Os1_co3 @atom:Os1_co3 0.0726 3.156097798883966 + pair_coeff @atom:O2_co3 @atom:O2_co3 0.1463 3.048120874245357 + pair_coeff @atom:O3_co3 @atom:O3_co3 0.1463 3.048120874245357 + pair_coeff @atom:C1_co3 @atom:C1_co3 0.1078 3.397709531243626 + } +} # end of "CO3-2" type definition diff --git a/electrolytes/ff/CO3-2.pdb b/electrolytes/ff/CO3-2.pdb new file mode 100644 index 0000000..1ca13f1 --- /dev/null +++ b/electrolytes/ff/CO3-2.pdb @@ -0,0 +1,6 @@ +HETATM 1 C1 UNL 1 -2.140 -0.595 1.245 1.00 0.00 C +HETATM 2 O1 UNL 1 -2.799 -1.157 0.332 1.00 0.00 O +HETATM 3 O2 UNL 1 -2.801 0.055 2.278 1.00 0.00 O1- +HETATM 4 O3 UNL 1 -0.753 -0.626 1.219 1.00 0.00 O1- +CONECT 1 2 2 3 4 +END diff --git a/electrolytes/ff/Ca+2.lt b/electrolytes/ff/Ca+2.lt new file mode 100644 index 0000000..69d702c --- /dev/null +++ b/electrolytes/ff/Ca+2.lt @@ -0,0 +1,13 @@ +Ca+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Ca $mol @atom:Ca 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Ca 40.08 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Ca @atom:Ca 0.04736426 2.717241090328035 + } +} diff --git a/electrolytes/ff/Ca+2.pdb b/electrolytes/ff/Ca+2.pdb new file mode 100644 index 0000000..44853cd --- /dev/null +++ b/electrolytes/ff/Ca+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 CA0 UNK 1 0.000 0.000 0.000 1.00 0.00 CA +END diff --git a/electrolytes/ff/Cd+2.lt b/electrolytes/ff/Cd+2.lt new file mode 100644 index 0000000..ba81199 --- /dev/null +++ b/electrolytes/ff/Cd+2.lt @@ -0,0 +1,13 @@ +Cd+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Cd $mol @atom:Cd 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Cd 112.4 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Cd @atom:Cd 0.00828195 2.391172159488671 + } +} diff --git a/electrolytes/ff/Cd+2.pdb b/electrolytes/ff/Cd+2.pdb new file mode 100644 index 0000000..b7426cf --- /dev/null +++ b/electrolytes/ff/Cd+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 CD0 UNK 1 0.000 0.000 0.000 1.00 0.00 CD +END diff --git a/electrolytes/ff/Ce+3.lt b/electrolytes/ff/Ce+3.lt new file mode 100644 index 0000000..f0bbf03 --- /dev/null +++ b/electrolytes/ff/Ce+3.lt @@ -0,0 +1,13 @@ +Ce+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Ce $mol @atom:Ce 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Ce 140.1 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Ce @atom:Ce 0.07399405 2.8312761262499984 + } +} diff --git a/electrolytes/ff/Ce+3.pdb b/electrolytes/ff/Ce+3.pdb new file mode 100644 index 0000000..cf1c2df --- /dev/null +++ b/electrolytes/ff/Ce+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 CE0 UNK 1 0.000 0.000 0.000 1.00 0.00 CE +END diff --git a/electrolytes/ff/Ce+4.lt b/electrolytes/ff/Ce+4.lt new file mode 100644 index 0000000..0eb2c0e --- /dev/null +++ b/electrolytes/ff/Ce+4.lt @@ -0,0 +1,13 @@ +Ce+4 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Ce4 $mol @atom:Ce4 4 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Ce4 140.116 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Ce4 @atom:Ce4 0.00930991 2.4089901338514776 + } +} diff --git a/electrolytes/ff/Ce+4.pdb b/electrolytes/ff/Ce+4.pdb new file mode 100644 index 0000000..257086b --- /dev/null +++ b/electrolytes/ff/Ce+4.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 CE4 UNK 1 0.000 0.000 0.000 1.00 0.00 CE +END diff --git a/electrolytes/ff/Cl-.lt b/electrolytes/ff/Cl-.lt new file mode 100644 index 0000000..f594dee --- /dev/null +++ b/electrolytes/ff/Cl-.lt @@ -0,0 +1,13 @@ +Cl- { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Cl $mol @atom:Cl -1 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Cl 35.45 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Cl @atom:Cl 0.63803333 4.09813410345 + } +} diff --git a/electrolytes/ff/Cl-.pdb b/electrolytes/ff/Cl-.pdb new file mode 100644 index 0000000..c549a66 --- /dev/null +++ b/electrolytes/ff/Cl-.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 CL0 UNK 1 0.000 0.000 0.000 1.00 0.00 CL +END diff --git a/electrolytes/ff/ClO4-.lt b/electrolytes/ff/ClO4-.lt new file mode 100644 index 0000000..109f910 --- /dev/null +++ b/electrolytes/ff/ClO4-.lt @@ -0,0 +1,47 @@ +ClO4- inherits OPLSCM1A { + write("Data Atoms") { +$atom:cl1_clo4 $mol @atom:Cl1_clo4 0.827600000000000 -0.000 0.000 -0.000 +$atom:o1_clo4 $mol @atom:O1_clo4 -0.456900000000000 -0.000 -1.166 -0.824 +$atom:o2_clo4 $mol @atom:O2_clo4 -0.456900000000000 0.000 1.166 -0.824 +$atom:o3_clo4 $mol @atom:O3_clo4 -0.456900000000000 -1.166 0.000 0.824 +$atom:o4_clo4 $mol @atom:O4_clo4 -0.456900000000000 1.166 0.000 0.824 + } +write_once("Data Masses") { + @atom:Cl1_clo4 35.45 + @atom:O1_clo4 15.99 + @atom:O2_clo4 15.99 + @atom:O3_clo4 15.99 + @atom:O4_clo4 15.99 + } + write("Data Bonds") { + $bond:clo1_clo4 @bond:ClO1_clo4 $atom:cl1_clo4 $atom:o1_clo4 + $bond:clo2_clo4 @bond:ClO2_clo4 $atom:cl1_clo4 $atom:o2_clo4 + $bond:clo3_clo4 @bond:ClO3_clo4 $atom:cl1_clo4 $atom:o3_clo4 + $bond:clo4_clo4 @bond:ClO4_clo4 $atom:cl1_clo4 $atom:o4_clo4 + } + write("Data Angles") { + $angle:oclo1_clo4 @angle:OClO1_clo4 $atom:o1_clo4 $atom:cl1_clo4 $atom:o2_clo4 + $angle:oclo2_clo4 @angle:OClO2_clo4 $atom:o2_clo4 $atom:cl1_clo4 $atom:o3_clo4 + $angle:oclo3_clo4 @angle:OClO3_clo4 $atom:o3_clo4 $atom:cl1_clo4 $atom:o4_clo4 + $angle:oclo4_clo4 @angle:OClO4_clo4 $atom:o1_clo4 $atom:cl1_clo4 $atom:o3_clo4 + $angle:oclo5_clo4 @angle:OClO5_clo4 $atom:o1_clo4 $atom:cl1_clo4 $atom:o4_clo4 + $angle:oclo6_clo4 @angle:OClO6_clo4 $atom:o2_clo4 $atom:cl1_clo4 $atom:o4_clo4 + } + write_once("In Settings") { + bond_coeff @bond:ClO1_clo4 757.6 1.506 + bond_coeff @bond:ClO2_clo4 757.6 1.506 + bond_coeff @bond:ClO3_clo4 757.6 1.506 + bond_coeff @bond:ClO4_clo4 757.6 1.506 + angle_coeff @angle:OClO1_clo4 207.9 109.5 + angle_coeff @angle:OClO2_clo4 207.9 109.5 + angle_coeff @angle:OClO3_clo4 207.9 109.5 + angle_coeff @angle:OClO4_clo4 207.9 109.5 + angle_coeff @angle:OClO5_clo4 207.9 109.5 + angle_coeff @angle:OClO6_clo4 207.9 109.5 + pair_coeff @atom:Cl1_clo4 @atom:Cl1_clo4 0.118 3.5 + pair_coeff @atom:O1_clo4 @atom:O1_clo4 0.21 2.9 + pair_coeff @atom:O2_clo4 @atom:O2_clo4 0.21 2.9 + pair_coeff @atom:O3_clo4 @atom:O3_clo4 0.21 2.9 + pair_coeff @atom:O4_clo4 @atom:O4_clo4 0.21 2.9 + } +} # end of "ClO4-" type definition diff --git a/electrolytes/ff/ClO4-.pdb b/electrolytes/ff/ClO4-.pdb new file mode 100644 index 0000000..279b20b --- /dev/null +++ b/electrolytes/ff/ClO4-.pdb @@ -0,0 +1,14 @@ +REMARK 1 PDBFIXER FROM: ClO4-.pdb +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-07-31 +HETATM 1 CL1 UNK 1 -0.218 -0.096 0.000 1.00 0.00 Cl +HETATM 2 O01 UNK 1 -1.868 -0.096 0.000 1.00 0.00 O +HETATM 3 O02 UNK 1 0.332 0.682 1.347 1.00 0.00 O +HETATM 4 O03 UNK 1 0.332 -1.652 0.000 1.00 0.00 O +HETATM 5 O04 UNK 1 0.332 0.682 -1.347 1.00 0.00 O +TER 6 UNK 1 +CONECT 1 2 3 4 5 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 +END diff --git a/electrolytes/ff/Co+2.lt b/electrolytes/ff/Co+2.lt new file mode 100644 index 0000000..6625f3d --- /dev/null +++ b/electrolytes/ff/Co+2.lt @@ -0,0 +1,13 @@ +Co+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Co $mol @atom:Co 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Co 58.93 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Co @atom:Co 0.00153342 2.173792872262428 + } +} diff --git a/electrolytes/ff/Co+2.pdb b/electrolytes/ff/Co+2.pdb new file mode 100644 index 0000000..918f610 --- /dev/null +++ b/electrolytes/ff/Co+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 CO0 UNK 1 0.000 0.000 0.000 1.00 0.00 CO +END diff --git a/electrolytes/ff/Cr+2.lt b/electrolytes/ff/Cr+2.lt new file mode 100644 index 0000000..fbc7d43 --- /dev/null +++ b/electrolytes/ff/Cr+2.lt @@ -0,0 +1,13 @@ +Cr+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Cr $mol @atom:Cr 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Cr 52.0 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Cr @atom:Cr 0.00364281 2.2771371235667073 + } +} diff --git a/electrolytes/ff/Cr+2.pdb b/electrolytes/ff/Cr+2.pdb new file mode 100644 index 0000000..70ae6f8 --- /dev/null +++ b/electrolytes/ff/Cr+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 CR0 UNK 1 0.000 0.000 0.000 1.00 0.00 CR +END diff --git a/electrolytes/ff/Cr+3.lt b/electrolytes/ff/Cr+3.lt new file mode 100644 index 0000000..3df3618 --- /dev/null +++ b/electrolytes/ff/Cr+3.lt @@ -0,0 +1,13 @@ +Cr+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Cr3 $mol @atom:Cr3 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Cr3 52.0 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Cr3 @atom:Cr3 0.00104974 2.1328115312279725 + } +} diff --git a/electrolytes/ff/Cr+3.pdb b/electrolytes/ff/Cr+3.pdb new file mode 100644 index 0000000..22ae855 --- /dev/null +++ b/electrolytes/ff/Cr+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 CR3 UNK 1 0.000 0.000 0.000 1.00 0.00 CR +END diff --git a/electrolytes/ff/Cs+.lt b/electrolytes/ff/Cs+.lt new file mode 100644 index 0000000..6c84b69 --- /dev/null +++ b/electrolytes/ff/Cs+.lt @@ -0,0 +1,13 @@ +Cs+ { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Cs $mol @atom:Cs 1 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Cs 132.9 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Cs @atom:Cs 0.36217399 3.5101409494729365 + } +} diff --git a/electrolytes/ff/Cs+.pdb b/electrolytes/ff/Cs+.pdb new file mode 100644 index 0000000..fc2327f --- /dev/null +++ b/electrolytes/ff/Cs+.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 CS0 UNK 1 0.000 0.000 0.000 1.00 0.00 CS +END diff --git a/electrolytes/ff/Cu+.lt b/electrolytes/ff/Cu+.lt new file mode 100644 index 0000000..acb953a --- /dev/null +++ b/electrolytes/ff/Cu+.lt @@ -0,0 +1,13 @@ +Cu+ { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Cu $mol @atom:Cu 1 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Cu 63.55 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Cu @atom:Cu 0.00096394 2.123902544046569 + } +} diff --git a/electrolytes/ff/Cu+.pdb b/electrolytes/ff/Cu+.pdb new file mode 100644 index 0000000..0053039 --- /dev/null +++ b/electrolytes/ff/Cu+.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 CU0 UNK 1 0.000 0.000 0.000 1.00 0.00 CU +END diff --git a/electrolytes/ff/Cu+2.lt b/electrolytes/ff/Cu+2.lt new file mode 100644 index 0000000..67d97d6 --- /dev/null +++ b/electrolytes/ff/Cu+2.lt @@ -0,0 +1,13 @@ +Cu+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Cu2 $mol @atom:Cu2 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Cu2 63.55 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Cu2 @atom:Cu2 0.00047746 2.0544124440316223 + } +} diff --git a/electrolytes/ff/Cu+2.pdb b/electrolytes/ff/Cu+2.pdb new file mode 100644 index 0000000..764b8e9 --- /dev/null +++ b/electrolytes/ff/Cu+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 CU2 UNK 1 0.000 0.000 0.000 1.00 0.00 CU +END diff --git a/electrolytes/ff/Dy+3.lt b/electrolytes/ff/Dy+3.lt new file mode 100644 index 0000000..d22c3dd --- /dev/null +++ b/electrolytes/ff/Dy+3.lt @@ -0,0 +1,13 @@ +Dy+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Dy $mol @atom:Dy 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Dy 162.5 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Dy @atom:Dy 0.02454281 2.5764790928618613 + } +} diff --git a/electrolytes/ff/Dy+3.pdb b/electrolytes/ff/Dy+3.pdb new file mode 100644 index 0000000..ea2c221 --- /dev/null +++ b/electrolytes/ff/Dy+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 DY0 UNK 1 0.000 0.000 0.000 1.00 0.00 DY +END diff --git a/electrolytes/ff/Er+3.lt b/electrolytes/ff/Er+3.lt new file mode 100644 index 0000000..7db5b4e --- /dev/null +++ b/electrolytes/ff/Er+3.lt @@ -0,0 +1,13 @@ +Er+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Er $mol @atom:Er 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Er 167.26 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Er @atom:Er 0.01827024 2.5212433723371603 + } +} diff --git a/electrolytes/ff/Er+3.pdb b/electrolytes/ff/Er+3.pdb new file mode 100644 index 0000000..30cb1c7 --- /dev/null +++ b/electrolytes/ff/Er+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 ER0 UNK 1 0.000 0.000 0.000 1.00 0.00 ER +END diff --git a/electrolytes/ff/Eu+2.lt b/electrolytes/ff/Eu+2.lt new file mode 100644 index 0000000..22e7106 --- /dev/null +++ b/electrolytes/ff/Eu+2.lt @@ -0,0 +1,13 @@ +Eu+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Eu $mol @atom:Eu 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Eu 152.0 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Eu @atom:Eu 0.10829364 2.945311162171962 + } +} diff --git a/electrolytes/ff/Eu+2.pdb b/electrolytes/ff/Eu+2.pdb new file mode 100644 index 0000000..ab771cb --- /dev/null +++ b/electrolytes/ff/Eu+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 EU0 UNK 1 0.000 0.000 0.000 1.00 0.00 EU +END diff --git a/electrolytes/ff/Eu+3.lt b/electrolytes/ff/Eu+3.lt new file mode 100644 index 0000000..e6aa070 --- /dev/null +++ b/electrolytes/ff/Eu+3.lt @@ -0,0 +1,13 @@ +Eu+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Eu $mol @atom:Eu 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Eu 151.964 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Eu @atom:Eu 0.03655251 2.6584417749307723 + } +} diff --git a/electrolytes/ff/Eu+3.pdb b/electrolytes/ff/Eu+3.pdb new file mode 100644 index 0000000..ab771cb --- /dev/null +++ b/electrolytes/ff/Eu+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 EU0 UNK 1 0.000 0.000 0.000 1.00 0.00 EU +END diff --git a/electrolytes/ff/F-.lt b/electrolytes/ff/F-.lt new file mode 100644 index 0000000..15a6c7b --- /dev/null +++ b/electrolytes/ff/F-.lt @@ -0,0 +1,13 @@ +F- { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:F $mol @atom:F -1 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:F 18.998403 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:F @atom:F 0.16869420 3.10567293144 + } +} diff --git a/electrolytes/ff/F-.pdb b/electrolytes/ff/F-.pdb new file mode 100644 index 0000000..1c76e7c --- /dev/null +++ b/electrolytes/ff/F-.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 F00 UNK 1 0.000 0.000 0.000 1.00 0.00 F +END diff --git a/electrolytes/ff/F2NO4S2-.lt b/electrolytes/ff/F2NO4S2-.lt new file mode 100644 index 0000000..cc8e7da --- /dev/null +++ b/electrolytes/ff/F2NO4S2-.lt @@ -0,0 +1,98 @@ +F2NO4S2- inherits OPLSCM1A { + write("Data Atoms") { + $atom:n1_f2no4s2 $mol @atom:N1_f2no4s2 -0.66 0.774 0.377 1.812 + $atom:s1_f2no4s2 $mol @atom:S1_f2no4s2 1.02 -0.499 -0.766 2.095 + $atom:o1_f2no4s2 $mol @atom:O1_f2no4s2 -0.53 -1.690 -0.067 2.689 + $atom:o2_f2no4s2 $mol @atom:O2_f2no4s2 -0.53 -0.013 -1.813 3.056 + $atom:f1_f2no4s2 $mol @atom:F1_f2no4s2 -0.13 -0.945 -1.510 0.662 + $atom:s2_f2no4s2 $mol @atom:S2_f2no4s2 1.02 0.297 1.459 0.543 + $atom:o3_f2no4s2 $mol @atom:O3_f2no4s2 -0.53 -0.995 2.141 0.897 + $atom:o4_f2no4s2 $mol @atom:O4_f2no4s2 -0.53 0.133 0.703 -0.745 + $atom:f2_f2no4s2 $mol @atom:F2_f2no4s2 -0.13 1.488 2.619 0.345 + } +write_once("Data Masses") { + @atom:S1_f2no4s2 32.06 + @atom:S2_f2no4s2 32.06 + @atom:O1_f2no4s2 15.999 + @atom:O2_f2no4s2 15.999 + @atom:O3_f2no4s2 15.999 + @atom:O4_f2no4s2 15.999 + @atom:F1_f2no4s2 18.998 + @atom:F2_f2no4s2 18.998 + @atom:N1_f2no4s2 14.000 + } + write("Data Bonds") { + $bond:fs1 @bond:FS1_f2no4s2 $atom:f1_f2no4s2 $atom:s1_f2no4s2 + $bond:fs2 @bond:FS2_f2no4s2 $atom:f2_f2no4s2 $atom:s2_f2no4s2 + $bond:ns1 @bond:NS1_f2no4s2 $atom:n1_f2no4s2 $atom:s1_f2no4s2 + $bond:ns2 @bond:NS2_f2no4s2 $atom:n1_f2no4s2 $atom:s2_f2no4s2 + $bond:so1 @bond:SO1_f2no4s2 $atom:s1_f2no4s2 $atom:o1_f2no4s2 + $bond:so2 @bond:SO2_f2no4s2 $atom:s1_f2no4s2 $atom:o2_f2no4s2 + $bond:so3 @bond:SO3_f2no4s2 $atom:s2_f2no4s2 $atom:o3_f2no4s2 + $bond:so4 @bond:SO4_f2no4s2 $atom:s2_f2no4s2 $atom:o4_f2no4s2 + } + write("Data Angles") { + $angle:fsn1_f2no4s2 @angle:FSN1_f2no4s2 $atom:f1_f2no4s2 $atom:s1_f2no4s2 $atom:n1_f2no4s2 + $angle:fso1_f2no4s2 @angle:FSO1_f2no4s2 $atom:f1_f2no4s2 $atom:s1_f2no4s2 $atom:o1_f2no4s2 + $angle:fso2_f2no4s2 @angle:FSO2_f2no4s2 $atom:f1_f2no4s2 $atom:s1_f2no4s2 $atom:o2_f2no4s2 + $angle:fsn2_f2no4s2 @angle:FSN2_f2no4s2 $atom:f2_f2no4s2 $atom:s2_f2no4s2 $atom:n1_f2no4s2 + $angle:fso3_f2no4s2 @angle:FSO3_f2no4s2 $atom:f2_f2no4s2 $atom:s2_f2no4s2 $atom:o3_f2no4s2 + $angle:fso4_f2no4s2 @angle:FSO4_f2no4s2 $atom:f2_f2no4s2 $atom:s2_f2no4s2 $atom:o4_f2no4s2 + $angle:nso1_f2no4s2 @angle:NSO1_f2no4s2 $atom:n1_f2no4s2 $atom:s1_f2no4s2 $atom:o1_f2no4s2 + $angle:nso2_f2no4s2 @angle:NSO2_f2no4s2 $atom:n1_f2no4s2 $atom:s1_f2no4s2 $atom:o2_f2no4s2 + $angle:nso3_f2no4s2 @angle:NSO3_f2no4s2 $atom:n1_f2no4s2 $atom:s2_f2no4s2 $atom:o3_f2no4s2 + $angle:nso4_f2no4s2 @angle:NSO4_f2no4s2 $atom:n1_f2no4s2 $atom:s2_f2no4s2 $atom:o4_f2no4s2 + $angle:oso1_f2no4s2 @angle:OSO1_f2no4s2 $atom:o1_f2no4s2 $atom:s1_f2no4s2 $atom:o2_f2no4s2 + $angle:oso2_f2no4s2 @angle:OSO2_f2no4s2 $atom:o3_f2no4s2 $atom:s2_f2no4s2 $atom:o4_f2no4s2 + $angle:sns1_f2no4s2 @angle:SNS1_f2no4s2 $atom:s1_f2no4s2 $atom:n1_f2no4s2 $atom:s2_f2no4s2 + } + write("Data Dihedrals") { + $dihedral:snsf1_f2no4s2 @dihedral:SNSF1_f2no4s2 $atom:s1_f2no4s2 $atom:n1_f2no4s2 $atom:s2_f2no4s2 $atom:f2_f2no4s2 + $dihedral:snso1_f2no4s2 @dihedral:SNSO1_f2no4s2 $atom:s1_f2no4s2 $atom:n1_f2no4s2 $atom:s2_f2no4s2 $atom:o3_f2no4s2 + $dihedral:snso2_f2no4s2 @dihedral:SNSO2_f2no4s2 $atom:s1_f2no4s2 $atom:n1_f2no4s2 $atom:s2_f2no4s2 $atom:o4_f2no4s2 + $dihedral:snsf2_f2no4s2 @dihedral:SNSF2_f2no4s2 $atom:s2_f2no4s2 $atom:n1_f2no4s2 $atom:s1_f2no4s2 $atom:f1_f2no4s2 + $dihedral:snso3_f2no4s2 @dihedral:SNSO3_f2no4s2 $atom:s2_f2no4s2 $atom:n1_f2no4s2 $atom:s1_f2no4s2 $atom:o1_f2no4s2 + $dihedral:snso4_f2no4s2 @dihedral:SNSO4_f2no4s2 $atom:s2_f2no4s2 $atom:n1_f2no4s2 $atom:s1_f2no4s2 $atom:o2_f2no4s2 + } + write_once("In Settings") { + bond_coeff @bond:FS1_f2no4s2 449.0918 1.575 + bond_coeff @bond:FS2_f2no4s2 449.0918 1.575 + bond_coeff @bond:NS1_f2no4s2 749.761 1.57 + bond_coeff @bond:NS2_f2no4s2 749.761 1.57 + bond_coeff @bond:SO1_f2no4s2 1274.14 1.437 + bond_coeff @bond:SO2_f2no4s2 1274.14 1.437 + bond_coeff @bond:SO3_f2no4s2 1274.14 1.437 + bond_coeff @bond:SO4_f2no4s2 1274.14 1.437 + + angle_coeff @angle:FSN1_f2no4s2 215.583174 103 + angle_coeff @angle:FSN2_f2no4s2 215.583174 103 + angle_coeff @angle:FSO1_f2no4s2 257.40917782 104.1 + angle_coeff @angle:FSO2_f2no4s2 257.40917782 104.1 + angle_coeff @angle:FSO3_f2no4s2 257.40917782 104.1 + angle_coeff @angle:FSO4_f2no4s2 257.40917782 104.1 + angle_coeff @angle:NSO1_f2no4s2 188.576 113.6 + angle_coeff @angle:NSO2_f2no4s2 188.576 113.6 + angle_coeff @angle:NSO3_f2no4s2 188.5761 113.6 + angle_coeff @angle:NSO4_f2no4s2 188.576 113.6 + angle_coeff @angle:OSO1_f2no4s2 231.597 118.5 + angle_coeff @angle:OSO2_f2no4s2 231.597 118.5 + angle_coeff @angle:SNS1_f2no4s2 160.373 125.6 + + dihedral_coeff @dihedral:SNSF1_f2no4s2 fourier 3 1.36771032505 1 180.0 -1.8147705545 2 0.0 -0.38384321225 3 180.0 + dihedral_coeff @dihedral:SNSF2_f2no4s2 fourier 3 1.36771032505 1 180.0 -1.8147705545 2 0.0 -0.38384321225 3 180.0 + dihedral_coeff @dihedral:SNSO1_f2no4s2 fourier 3 0.0 1 180.0 0.0 2 0.0 -0.001792543 3 180.0 + dihedral_coeff @dihedral:SNSO2_f2no4s2 fourier 3 0.0 1 180.0 0.0 2 0.0 -0.001792543 3 180.0 + dihedral_coeff @dihedral:SNSO3_f2no4s2 fourier 3 0.0 1 180.0 0.0 2 0.0 -0.001792543 3 180.0 + dihedral_coeff @dihedral:SNSO4_f2no4s2 fourier 3 0.0 1 180.0 0.0 2 0.0 -0.001792543 3 180.0 + + pair_coeff @atom:S1_f2no4s2 @atom:S1_f2no4s2 0.25 3.55 + pair_coeff @atom:S2_f2no4s2 @atom:S2_f2no4s2 0.25 3.55 + pair_coeff @atom:O1_f2no4s2 @atom:O1_f2no4s2 0.21008604 2.96 + pair_coeff @atom:O2_f2no4s2 @atom:O2_f2no4s2 0.21008604 2.96 + pair_coeff @atom:O3_f2no4s2 @atom:O3_f2no4s2 0.21008604 2.96 + pair_coeff @atom:O4_f2no4s2 @atom:O4_f2no4s2 0.21008604 2.96 + pair_coeff @atom:N1_f2no4s2 @atom:N1_f2no4s2 0.16993308 3.25 + pair_coeff @atom:F1_f2no4s2 @atom:F1_f2no4s2 0.053059273 2.95 + pair_coeff @atom:F2_f2no4s2 @atom:F2_f2no4s2 0.053059273 2.95 + } +} # end of "F2NO4S2-" type definition diff --git a/electrolytes/ff/F2NO4S2-.pdb b/electrolytes/ff/F2NO4S2-.pdb new file mode 100644 index 0000000..3b59560 --- /dev/null +++ b/electrolytes/ff/F2NO4S2-.pdb @@ -0,0 +1,21 @@ +REMARK 1 PDBFIXER FROM: F2NO4S2-.pdb +ATOM 1 N1 UNK 1 0.774 0.377 1.812 +ATOM 2 S1 UNK 1 -0.499 -0.766 2.095 +ATOM 3 O1 UNK 1 -1.690 -0.067 2.689 +ATOM 4 O2 UNK 1 -0.013 -1.813 3.056 +ATOM 5 F1 UNK 1 -0.945 -1.510 0.662 +ATOM 6 S2 UNK 1 0.297 1.459 0.543 +ATOM 7 O3 UNK 1 -0.995 2.141 0.897 +ATOM 8 O4 UNK 1 0.133 0.703 -0.745 +ATOM 9 F2 UNK 1 1.488 2.619 0.345 +TER +CONECT 1 2 6 +CONECT 2 5 1 3 4 +CONECT 3 2 +CONECT 4 2 +CONECT 5 2 +CONECT 6 9 1 7 8 +CONECT 7 6 +CONECT 8 6 +CONECT 9 6 +END diff --git a/electrolytes/ff/F2NO4S2-gaff.lt b/electrolytes/ff/F2NO4S2-gaff.lt new file mode 100644 index 0000000..a5a6e0b --- /dev/null +++ b/electrolytes/ff/F2NO4S2-gaff.lt @@ -0,0 +1,95 @@ +F2NO4S2- inherits OPLSCM1A { + write("Data Atoms") { + $atom:n1_f2no4s2 $mol @atom:N1_f2no4s2 -1.825 0.774 0.377 1.812 + $atom:s1_f2no4s2 $mol @atom:S1_f2no4s2 3.016 -0.499 -0.766 2.095 + $atom:o1_f2no4s2 $mol @atom:O1_f2no4s2 -1.031 -1.690 -0.067 2.689 + $atom:o2_f2no4s2 $mol @atom:Os2_f2no4s2 -1.034 -0.013 -1.813 3.056 + $atom:f1_f2no4s2 $mol @atom:F1_f2no4s2 -0.539 -0.945 -1.510 0.662 + $atom:s2_f2no4s2 $mol @atom:S2_f2no4s2 3.016 0.297 1.459 0.543 + $atom:o3_f2no4s2 $mol @atom:O3_f2no4s2 -1.031 -0.995 2.141 0.897 + $atom:o4_f2no4s2 $mol @atom:Os4_f2no4s2 -1.034 0.133 0.703 -0.745 + $atom:f2_f2no4s2 $mol @atom:F2_f2no4s2 -0.539 1.488 2.619 0.345 + } +write_once("Data Masses") { + @atom:S1_f2no4s2 32.06 + @atom:S2_f2no4s2 32.06 + @atom:O1_f2no4s2 15.999 + @atom:Os2_f2no4s2 15.999 + @atom:O3_f2no4s2 15.999 + @atom:Os4_f2no4s2 15.999 + @atom:F1_f2no4s2 18.998 + @atom:F2_f2no4s2 18.998 + @atom:N1_f2no4s2 14.000 + } + write("Data Bonds") { + $bond:fs1 @bond:FS1_f2no4s2 $atom:f1_f2no4s2 $atom:s1_f2no4s2 + $bond:fs2 @bond:FS2_f2no4s2 $atom:f2_f2no4s2 $atom:s2_f2no4s2 + $bond:ns1 @bond:NS1_f2no4s2 $atom:n1_f2no4s2 $atom:s1_f2no4s2 + $bond:ns2 @bond:NS2_f2no4s2 $atom:n1_f2no4s2 $atom:s2_f2no4s2 + $bond:so1 @bond:SO1_f2no4s2 $atom:s1_f2no4s2 $atom:o1_f2no4s2 + $bond:so2 @bond:SOs2_f2no4s2 $atom:s1_f2no4s2 $atom:o2_f2no4s2 + $bond:so3 @bond:SO3_f2no4s2 $atom:s2_f2no4s2 $atom:o3_f2no4s2 + $bond:so4 @bond:SOs4_f2no4s2 $atom:s2_f2no4s2 $atom:o4_f2no4s2 + } + write("Data Angles") { + $angle:fsn1_f2no4s2 @angle:FSN1_f2no4s2 $atom:f1_f2no4s2 $atom:s1_f2no4s2 $atom:n1_f2no4s2 + $angle:fso1_f2no4s2 @angle:FSO1_f2no4s2 $atom:f1_f2no4s2 $atom:s1_f2no4s2 $atom:o1_f2no4s2 + $angle:fso2_f2no4s2 @angle:FSOs2_f2no4s2 $atom:f1_f2no4s2 $atom:s1_f2no4s2 $atom:o2_f2no4s2 + $angle:fsn2_f2no4s2 @angle:FSN2_f2no4s2 $atom:f2_f2no4s2 $atom:s2_f2no4s2 $atom:n1_f2no4s2 + $angle:fso3_f2no4s2 @angle:FSO3_f2no4s2 $atom:f2_f2no4s2 $atom:s2_f2no4s2 $atom:o3_f2no4s2 + $angle:fso4_f2no4s2 @angle:FSOs4_f2no4s2 $atom:f2_f2no4s2 $atom:s2_f2no4s2 $atom:o4_f2no4s2 + $angle:nso1_f2no4s2 @angle:NSO1_f2no4s2 $atom:n1_f2no4s2 $atom:s1_f2no4s2 $atom:o1_f2no4s2 + $angle:nso2_f2no4s2 @angle:NSOs2_f2no4s2 $atom:n1_f2no4s2 $atom:s1_f2no4s2 $atom:o2_f2no4s2 + $angle:nso3_f2no4s2 @angle:NSO3_f2no4s2 $atom:n1_f2no4s2 $atom:s2_f2no4s2 $atom:o3_f2no4s2 + $angle:nso4_f2no4s2 @angle:NSOs4_f2no4s2 $atom:n1_f2no4s2 $atom:s2_f2no4s2 $atom:o4_f2no4s2 + $angle:oso1_f2no4s2 @angle:OSOs1_f2no4s2 $atom:o1_f2no4s2 $atom:s1_f2no4s2 $atom:o2_f2no4s2 + $angle:oso2_f2no4s2 @angle:OSOs2_f2no4s2 $atom:o3_f2no4s2 $atom:s2_f2no4s2 $atom:o4_f2no4s2 + $angle:sns1_f2no4s2 @angle:SNS1_f2no4s2 $atom:s1_f2no4s2 $atom:n1_f2no4s2 $atom:s2_f2no4s2 + } + write("Data Dihedrals") { + $dihedral:snsf1_f2no4s2 @dihedral:SNSF1_f2no4s2 $atom:s1_f2no4s2 $atom:n1_f2no4s2 $atom:s2_f2no4s2 $atom:f2_f2no4s2 + $dihedral:snso1_f2no4s2 @dihedral:SNSO1_f2no4s2 $atom:s1_f2no4s2 $atom:n1_f2no4s2 $atom:s2_f2no4s2 $atom:o3_f2no4s2 + $dihedral:snso2_f2no4s2 @dihedral:SNSOs2_f2no4s2 $atom:s1_f2no4s2 $atom:n1_f2no4s2 $atom:s2_f2no4s2 $atom:o4_f2no4s2 + $dihedral:snsf2_f2no4s2 @dihedral:SNSF2_f2no4s2 $atom:s2_f2no4s2 $atom:n1_f2no4s2 $atom:s1_f2no4s2 $atom:f1_f2no4s2 + $dihedral:snso3_f2no4s2 @dihedral:SNSO3_f2no4s2 $atom:s2_f2no4s2 $atom:n1_f2no4s2 $atom:s1_f2no4s2 $atom:o1_f2no4s2 + $dihedral:snso4_f2no4s2 @dihedral:SNSOs4_f2no4s2 $atom:s2_f2no4s2 $atom:n1_f2no4s2 $atom:s1_f2no4s2 $atom:o2_f2no4s2 + } + write_once("In Settings") { + bond_coeff @bond:FS1_f2no4s2 400.9 1.6120 + bond_coeff @bond:FS2_f2no4s2 400.9 1.6120 + bond_coeff @bond:NS1_f2no4s2 475.7 1.5540 + bond_coeff @bond:NS2_f2no4s2 475.7 1.5540 + bond_coeff @bond:SO1_f2no4s2 683.0 1.4530 + bond_coeff @bond:SOs2_f2no4s2 387.8 1.6230 + bond_coeff @bond:SO3_f2no4s2 683.0 1.4530 + bond_coeff @bond:SOs4_f2no4s2 387.8 1.6230 + angle_coeff @angle:FSN1_f2no4s2 122.9 116.90 + angle_coeff @angle:FSN2_f2no4s2 122.9 116.90 + angle_coeff @angle:FSO1_f2no4s2 130.2 106.54 + angle_coeff @angle:FSOs2_f2no4s2 130.2 106.54 + angle_coeff @angle:FSO3_f2no4s2 130.2 106.54 + angle_coeff @angle:FSOs4_f2no4s2 130.2 106.54 + angle_coeff @angle:NSO1_f2no4s2 124.1 119.10 + angle_coeff @angle:NSOs2_f2no4s2 126.4 103.25 + angle_coeff @angle:NSO3_f2no4s2 124.1 119.10 + angle_coeff @angle:NSOs4_f2no4s2 126.4 103.25 + angle_coeff @angle:OSOs1_f2no4s2 126.6 108.56 + angle_coeff @angle:OSOs2_f2no4s2 126.6 108.56 + angle_coeff @angle:SNS1_f2no4s2 70.3 119.18 + dihedral_coeff @dihedral:SNSF1_f2no4s2 fourier 1 6.666666666666667 2 180.0 + dihedral_coeff @dihedral:SNSF2_f2no4s2 fourier 1 6.666666666666667 2 180.0 + dihedral_coeff @dihedral:SNSO1_f2no4s2 fourier 1 6.666666666666667 2 180.0 + dihedral_coeff @dihedral:SNSOs2_f2no4s2 fourier 1 6.666666666666667 2 180.0 + dihedral_coeff @dihedral:SNSO3_f2no4s2 fourier 1 6.666666666666667 2 180.0 + dihedral_coeff @dihedral:SNSOs4_f2no4s2 fourier 1 6.666666666666667 2 180.0 + pair_coeff @atom:S1_f2no4s2 @atom:S1_f2no4s2 0.2824 3.532413417426445 + pair_coeff @atom:S2_f2no4s2 @atom:S2_f2no4s2 0.2824 3.532413417426445 + pair_coeff @atom:O1_f2no4s2 @atom:O1_f2no4s2 0.1463 3.048120874245357 + pair_coeff @atom:Os2_f2no4s2 @atom:Os2_f2no4s2 0.0726 3.156097798883966 + pair_coeff @atom:O3_f2no4s2 @atom:O3_f2no4s2 0.1463 3.048120874245357 + pair_coeff @atom:Os4_f2no4s2 @atom:Os4_f2no4s2 0.0726 3.156097798883966 + pair_coeff @atom:N1_f2no4s2 @atom:N1_f2no4s2 0.1098 3.2735182499348627 + pair_coeff @atom:F1_f2no4s2 @atom:F1_f2no4s2 0.0832 3.0342228542423677 + pair_coeff @atom:F2_f2no4s2 @atom:F2_f2no4s2 0.0832 3.0342228542423677 + } +} # end of "F2NO4S2-" type definition diff --git a/electrolytes/ff/F2O2P-.lt b/electrolytes/ff/F2O2P-.lt new file mode 100644 index 0000000..a579f8a --- /dev/null +++ b/electrolytes/ff/F2O2P-.lt @@ -0,0 +1,48 @@ +F2O2P- inherits OPLSCM1A { + ### Inheriting from oplsaa.lt + write("Data Atoms") { + $atom:o1_f2o2p $mol:m @atom:O1_f2o2p -1.181 -1.432 0.526 -0.568 + $atom:p1_f2o2p $mol:m @atom:P1_f2o2p 2.548 -1.064 0.148 1.038 + $atom:o2_f2o2p $mol:m @atom:Os2_f2o2p -1.181 -1.228 1.381 1.896 + $atom:f1_f2o2p $mol:m @atom:F1_f2o2p -0.593 0.517 -0.393 1.136 + $atom:f2_f2o2p $mol:m @atom:F2_f2o2p -0.593 -2.099 -1.051 1.581 + } + write_once("Data Masses") { + @atom:O1_f2o2p 15.9994 + @atom:Os2_f2o2p 15.9994 + @atom:P1_f2o2p 30.97 + @atom:F1_f2o2p 19.00 + @atom:F2_f2o2p 19.00 + } + write("Data Bonds") { + $bond:fp1_f2o2p @bond:FP1_f2o2p $atom:f1_f2o2p $atom:p1_f2o2p + $bond:fp2_f2o2p @bond:FP2_f2o2p $atom:f2_f2o2p $atom:p1_f2o2p + $bond:po1_f2o2p @bond:PO_f2o2p $atom:p1_f2o2p $atom:o1_f2o2p + $bond:po2_f2o2p @bond:POs_f2o2p $atom:p1_f2o2p $atom:o2_f2o2p + } + write("Data Angles") { + $angle:fpf1_f2o2p @angle:FPF_f2o2p $atom:f1_f2o2p $atom:p1_f2o2p $atom:f2_f2o2p + $angle:fpo1_f2o2p @angle:FPO1_f2o2p $atom:f1_f2o2p $atom:p1_f2o2p $atom:o1_f2o2p + $angle:fpo2_f2o2p @angle:FPOs2_f2o2p $atom:f1_f2o2p $atom:p1_f2o2p $atom:o2_f2o2p + $angle:fpo3_f2o2p @angle:FPO3_f2o2p $atom:f2_f2o2p $atom:p1_f2o2p $atom:o1_f2o2p + $angle:fpo4_f2o2p @angle:FPOs4_f2o2p $atom:f2_f2o2p $atom:p1_f2o2p $atom:o2_f2o2p + $angle:opo3_f2o2p @angle:OPOs_f2o2p $atom:o1_f2o2p $atom:p1_f2o2p $atom:o2_f2o2p + } + write_once("In Settings") { + bond_coeff @bond:PO_f2o2p 529.5 1.4870 + bond_coeff @bond:POs_f2o2p 346.2 1.6150 + bond_coeff @bond:FP1_f2o2p 442.7 1.5860 + bond_coeff @bond:FP2_f2o2p 442.7 1.5860 + angle_coeff @angle:FPF_f2o2p 92.4 92.22 + angle_coeff @angle:FPO1_f2o2p 85.1 112.07 + angle_coeff @angle:FPOs2_f2o2p 85.7 102.27 + angle_coeff @angle:FPO3_f2o2p 85.1 112.27 + angle_coeff @angle:FPOs4_f2o2p 85.7 102.27 + angle_coeff @angle:OPOs_f2o2p 81.8 115.46 + pair_coeff @atom:O1_f2o2p @atom:O1_f2o2p 0.1463 3.048120874245357 + pair_coeff @atom:Os2_f2o2p @atom:Os2_f2o2p 0.0726 3.156097798883966 + pair_coeff @atom:P1_f2o2p @atom:P1_f2o2p 0.2295 3.6940224448971026 + pair_coeff @atom:F1_f2o2p @atom:F1_f2o2p 0.0832 3.0342228542423677 + pair_coeff @atom:F2_f2o2p @atom:F2_f2o2p 0.0832 3.0342228542423677 + } +} # end of "F2O2P-" type definition diff --git a/electrolytes/ff/F2O2P-.pdb b/electrolytes/ff/F2O2P-.pdb new file mode 100644 index 0000000..d4c867a --- /dev/null +++ b/electrolytes/ff/F2O2P-.pdb @@ -0,0 +1,8 @@ +HETATM 1 O1 UNL 1 -1.432 0.526 -0.568 1.00 0.00 O1- +HETATM 2 P1 UNL 1 -1.064 0.148 1.038 1.00 0.00 P +HETATM 3 O2 UNL 1 -1.228 1.381 1.896 1.00 0.00 O +HETATM 4 F1 UNL 1 0.517 -0.393 1.136 1.00 0.00 F +HETATM 5 F2 UNL 1 -2.099 -1.051 1.581 1.00 0.00 F +CONECT 1 2 +CONECT 2 3 3 4 5 +END diff --git a/electrolytes/ff/F6P-.lt b/electrolytes/ff/F6P-.lt new file mode 100644 index 0000000..e336d38 --- /dev/null +++ b/electrolytes/ff/F6P-.lt @@ -0,0 +1,70 @@ +F6P- inherits OPLSCM1A { + ### Inheriting from oplsaa.lt + write("Data Atoms") { + $atom:p1_pf6 $mol @atom:P_pf6 1.34 -0.082 -0.291 0.000 # P + $atom:f1_pf6 $mol @atom:F1_pf6 -0.39 -0.082 1.339 0.000 # F + $atom:f2_pf6 $mol @atom:F2_pf6 -0.39 -0.082 -0.291 -1.630 # F + $atom:f3_pf6 $mol @atom:F3_pf6 -0.39 1.548 -0.291 0.000 # F + $atom:f4_pf6 $mol @atom:F4_pf6 -0.39 -0.082 -1.921 0.000 # F + $atom:f5_pf6 $mol @atom:F5_pf6 -0.39 -0.082 -0.291 1.630 # F + $atom:f6_pf6 $mol @atom:F6_pf6 -0.39 -1.712 -0.291 -0.000 # F + } + write_once("Data Masses") { + @atom:P_pf6 30.974 + @atom:F1_pf6 18.998 + @atom:F2_pf6 18.998 + @atom:F3_pf6 18.998 + @atom:F4_pf6 18.998 + @atom:F5_pf6 18.998 + @atom:F6_pf6 18.998 + } + write("Data Bonds") { + $bond:pf1_pf6 @bond:PF1_pf6 $atom:p1_pf6 $atom:f1_pf6 + $bond:pf2_pf6 @bond:PF2_pf6 $atom:p1_pf6 $atom:f2_pf6 + $bond:pf3_pf6 @bond:PF3_pf6 $atom:p1_pf6 $atom:f3_pf6 + $bond:pf4_pf6 @bond:PF4_pf6 $atom:p1_pf6 $atom:f4_pf6 + $bond:pf5_pf6 @bond:PF5_pf6 $atom:p1_pf6 $atom:f5_pf6 + $bond:pf6_pf6 @bond:PF6_pf6 $atom:p1_pf6 $atom:f6_pf6 + } + write("Data Angles") { + $angle:fpf1_pf6 @angle:FPF1_pf6 $atom:f1_pf6 $atom:p1_pf6 $atom:f2_pf6 + $angle:fpf2_pf6 @angle:FPF2_pf6 $atom:f1_pf6 $atom:p1_pf6 $atom:f3_pf6 + $angle:fpf4_pf6 @angle:FPF4_pf6 $atom:f1_pf6 $atom:p1_pf6 $atom:f5_pf6 + $angle:fpf5_pf6 @angle:FPF5_pf6 $atom:f1_pf6 $atom:p1_pf6 $atom:f6_pf6 + $angle:fpf6_pf6 @angle:FPF6_pf6 $atom:f2_pf6 $atom:p1_pf6 $atom:f3_pf6 + $angle:fpf7_pf6 @angle:FPF7_pf6 $atom:f2_pf6 $atom:p1_pf6 $atom:f4_pf6 + $angle:fpf9_pf6 @angle:FPF9_pf6 $atom:f2_pf6 $atom:p1_pf6 $atom:f6_pf6 + $angle:fpf10_pf6 @angle:FPF10_pf6 $atom:f3_pf6 $atom:p1_pf6 $atom:f4_pf6 + $angle:fpf11_pf6 @angle:FPF11_pf6 $atom:f3_pf6 $atom:p1_pf6 $atom:f5_pf6 + $angle:fpf13_pf6 @angle:FPF13_pf6 $atom:f4_pf6 $atom:p1_pf6 $atom:f5_pf6 + $angle:fpf14_pf6 @angle:FPF14_pf6 $atom:f4_pf6 $atom:p1_pf6 $atom:f6_pf6 + $angle:fpf15_pf6 @angle:FPF15_pf6 $atom:f5_pf6 $atom:p1_pf6 $atom:f6_pf6 + } + write_once("In Settings") { + bond_coeff @bond:PF1_pf6 360.46 1.606 + bond_coeff @bond:PF2_pf6 360.46 1.606 + bond_coeff @bond:PF3_pf6 360.46 1.606 + bond_coeff @bond:PF4_pf6 360.46 1.606 + bond_coeff @bond:PF5_pf6 360.46 1.606 + bond_coeff @bond:PF6_pf6 360.46 1.606 + angle_coeff @angle:FPF1_pf6 139.22 90 + angle_coeff @angle:FPF2_pf6 139.22 90 + angle_coeff @angle:FPF4_pf6 139.22 90 + angle_coeff @angle:FPF5_pf6 139.22 90 + angle_coeff @angle:FPF6_pf6 139.22 90 + angle_coeff @angle:FPF7_pf6 139.22 90 + angle_coeff @angle:FPF9_pf6 139.22 90 + angle_coeff @angle:FPF10_pf6 139.22 90 + angle_coeff @angle:FPF11_pf6 139.22 90 + angle_coeff @angle:FPF13_pf6 139.22 90 + angle_coeff @angle:FPF14_pf6 139.22 90 + angle_coeff @angle:FPF15_pf6 139.22 90 + pair_coeff @atom:P_pf6 @atom:P_pf6 0.20 3.74 + pair_coeff @atom:F1_pf6 @atom:F1_pf6 0.061 3.1181 + pair_coeff @atom:F2_pf6 @atom:F2_pf6 0.061 3.1181 + pair_coeff @atom:F3_pf6 @atom:F3_pf6 0.061 3.1181 + pair_coeff @atom:F4_pf6 @atom:F4_pf6 0.061 3.1181 + pair_coeff @atom:F5_pf6 @atom:F5_pf6 0.061 3.1181 + pair_coeff @atom:F6_pf6 @atom:F6_pf6 0.061 3.1181 + } +} # end of "F6P-" type definition diff --git a/electrolytes/ff/F6P-.pdb b/electrolytes/ff/F6P-.pdb new file mode 100644 index 0000000..4cf70d4 --- /dev/null +++ b/electrolytes/ff/F6P-.pdb @@ -0,0 +1,19 @@ +REMARK 1 PDBFIXER FROM: F6P-.pdb +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-07-19 +HETATM 1 P00 UNK 1 -0.082 -0.291 0.000 1.00 0.00 P +HETATM 2 F01 UNK 1 -0.082 1.339 0.000 1.00 0.00 F +HETATM 3 F02 UNK 1 -0.082 -0.291 -1.630 1.00 0.00 F +HETATM 4 F03 UNK 1 1.548 -0.291 0.000 1.00 0.00 F +HETATM 5 F04 UNK 1 -0.082 -1.921 0.000 1.00 0.00 F +HETATM 6 F05 UNK 1 -0.082 -0.291 1.630 1.00 0.00 F +HETATM 7 F06 UNK 1 -1.712 -0.291 0.000 1.00 0.00 F +TER 8 UNK 1 +CONECT 1 2 3 4 +CONECT 1 6 7 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 +CONECT 6 1 +CONECT 7 1 +END diff --git a/electrolytes/ff/Fe+2.lt b/electrolytes/ff/Fe+2.lt new file mode 100644 index 0000000..260df7d --- /dev/null +++ b/electrolytes/ff/Fe+2.lt @@ -0,0 +1,13 @@ +Fe+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Fe $mol @atom:Fe 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Fe 55.85 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Fe @atom:Fe 0.00395662 2.2878279081843913 + } +} diff --git a/electrolytes/ff/Fe+2.pdb b/electrolytes/ff/Fe+2.pdb new file mode 100644 index 0000000..9dd1ad4 --- /dev/null +++ b/electrolytes/ff/Fe+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 FE0 UNK 1 0.000 0.000 0.000 1.00 0.00 FE +END diff --git a/electrolytes/ff/Fe+3.lt b/electrolytes/ff/Fe+3.lt new file mode 100644 index 0000000..60c366e --- /dev/null +++ b/electrolytes/ff/Fe+3.lt @@ -0,0 +1,13 @@ +Fe+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Fe3 $mol @atom:Fe3 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Fe3 55.85 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Fe3 @atom:Fe3 0.00016028 1.9581953824724656 + } +} diff --git a/electrolytes/ff/Fe+3.pdb b/electrolytes/ff/Fe+3.pdb new file mode 100644 index 0000000..9dd1ad4 --- /dev/null +++ b/electrolytes/ff/Fe+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 FE0 UNK 1 0.000 0.000 0.000 1.00 0.00 FE +END diff --git a/electrolytes/ff/Gd+3.lt b/electrolytes/ff/Gd+3.lt new file mode 100644 index 0000000..166d278 --- /dev/null +++ b/electrolytes/ff/Gd+3.lt @@ -0,0 +1,13 @@ +Gd+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Gd $mol @atom:Gd 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Gd 157.25 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Gd @atom:Gd 0.03450196 2.645969192876808 + } +} diff --git a/electrolytes/ff/Gd+3.pdb b/electrolytes/ff/Gd+3.pdb new file mode 100644 index 0000000..2056eca --- /dev/null +++ b/electrolytes/ff/Gd+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 GD0 UNK 1 0.000 0.000 0.000 1.00 0.00 GD +END diff --git a/electrolytes/ff/H2O.lt b/electrolytes/ff/H2O.lt new file mode 100644 index 0000000..ac81ef4 --- /dev/null +++ b/electrolytes/ff/H2O.lt @@ -0,0 +1,25 @@ +H2O { + write("Data Atoms") { + $atom:o_w_h2o $mol:w @atom:O_h2o -0.848448690103 0.00000 0.00000 0.00000 + $atom:h1_w_h2o $mol:w @atom:H_h2o 0.4242243450515 0.81762 0.59295 0.0000 + $atom:h2_w_h2o $mol:w @atom:H_h2o 0.4242243450515 -0.81762 0.59295 0.00000 + } + write_once("Data Masses") { + @atom:O_h2o 15.9994 + @atom:H_h2o 1.008 + } + write("Data Bonds") { + $bond:oh1_w_h2o @bond:OH1_h2o $atom:o_w_h2o $atom:h1_w_h2o + $bond:oh2_w_h2o @bond:OH2_h2o $atom:o_w_h2o $atom:h2_w_h2o + } + write("Data Angles") { + $angle:hoh_w_h2o @angle:HOH_h2o $atom:h1_w_h2o $atom:o_w_h2o $atom:h2_w_h2o + } + write_once("In Settings") { + bond_coeff @bond:OH1_h2o 553 1.01181082494 + bond_coeff @bond:OH2_h2o 553 1.01181082494 + angle_coeff @angle:HOH_h2o 100 108.1484425203924 + pair_coeff @atom:O_h2o @atom:O_h2o 0.15586604400191204 3.17796456355 + pair_coeff @atom:H_h2o @atom:H_h2o 0.0 1.000 + } +} # "H2O" diff --git a/electrolytes/ff/H2O.pdb b/electrolytes/ff/H2O.pdb new file mode 100644 index 0000000..cabe5c6 --- /dev/null +++ b/electrolytes/ff/H2O.pdb @@ -0,0 +1,10 @@ +REMARK 1 PDBFIXER FROM: H2O.pdb +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-07-13 +HETATM 1 OW0 HOH 1 0.000 0.000 0.000 1.00 0.00 O +HETATM 2 HW1 HOH 1 0.818 0.593 0.000 1.00 0.00 H +HETATM 3 HW2 HOH 1 -0.818 0.593 0.000 1.00 0.00 H +TER 4 HOH 1 +CONECT 1 2 3 +CONECT 2 1 +CONECT 3 1 +END diff --git a/electrolytes/ff/H3O+.lt b/electrolytes/ff/H3O+.lt new file mode 100644 index 0000000..844f381 --- /dev/null +++ b/electrolytes/ff/H3O+.lt @@ -0,0 +1,32 @@ +H3O+ { + write("Data Atoms") { + $atom:o_h3o $mol:w @atom:O_h3o -0.3818 -2.079 -0.869 1.186 + $atom:h1_h3o $mol:w @atom:H_h3o 0.4606 -1.243 -0.359 1.336 + $atom:h2_h3o $mol:w @atom:H_h3o 0.4606 -2.588 -0.764 2.029 + $atom:h3_h3o $mol:w @atom:H_h3o 0.4606 -2.582 -0.331 0.524 + } + write_once("Data Masses") { + @atom:O_h3o 15.9994 + @atom:H_h3o 1.008 + } + write("Data Bonds") { + $bond:oh1_h3o @bond:OH1_h3o $atom:o_h3o $atom:h1_h3o + $bond:oh2_h3o @bond:OH2_h3o $atom:o_h3o $atom:h2_h3o + $bond:oh2_h3o @bond:OH3_h3o $atom:o_h3o $atom:h3_h3o + } + write("Data Angles") { + $angle:hoh_h3o @angle:HOH1_h3o $atom:h1_h3o $atom:o_h3o $atom:h2_h3o + $angle:hoh_h3o @angle:HOH2_h3o $atom:h2_h3o $atom:o_h3o $atom:h3_h3o + $angle:hoh_h3o @angle:HOH3_h3o $atom:h1_h3o $atom:o_h3o $atom:h3_h3o + } + write_once("In Settings") { + bond_coeff @bond:OH1_h3o 542.97825 0.9820 + bond_coeff @bond:OH2_h3o 542.97825 0.9820 + bond_coeff @bond:OH3_h3o 542.97825 0.9820 + angle_coeff @angle:HOH1_h3o 39.51315 113.4000 + angle_coeff @angle:HOH2_h3o 39.51315 113.4000 + angle_coeff @angle:HOH3_h3o 39.51315 113.4000 + pair_coeff @atom:O_h3o @atom:O_h3o 0.1848 3.1655413253 + pair_coeff @atom:H_h3o @atom:H_h3o 0.0100 0.80180884632 + } +} # "H3O+" diff --git a/electrolytes/ff/H3O+.pdb b/electrolytes/ff/H3O+.pdb new file mode 100644 index 0000000..81f5eb2 --- /dev/null +++ b/electrolytes/ff/H3O+.pdb @@ -0,0 +1,12 @@ +REMARK 1 PDBFIXER FROM: H3O+.pdb +REMARK 1 CREATED WITH OPENMM 7.7, 2024-07-09 +HETATM 1 O1 UNK 1 -2.079 -0.869 1.186 1.00 0.00 O +HETATM 2 H1 UNK 1 -1.243 -0.359 1.336 1.00 0.00 H +HETATM 3 H2 UNK 1 -2.588 -0.764 2.029 1.00 0.00 H +HETATM 4 H3 UNK 1 -2.582 -0.331 0.524 1.00 0.00 H +TER 5 UNK 1 +CONECT 1 2 3 4 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +END diff --git a/electrolytes/ff/H4N+.lt b/electrolytes/ff/H4N+.lt new file mode 100644 index 0000000..7ff57ba --- /dev/null +++ b/electrolytes/ff/H4N+.lt @@ -0,0 +1,65 @@ +H4N+ inherits OPLSCM1A { + ### LAMMPS commands for initialization + ### (These can be overridden later.) + write_once("In Init") { + atom_style full + } + write_once("In Settings") { + pair_coeff @atom:type1_n_unk_8e601 @atom:type1_n_unk_8e601 0.170 3.2500000 + pair_coeff @atom:type2_h_unk_8e601 @atom:type2_h_unk_8e601 0.030 2.5000000 + pair_coeff @atom:type3_h_unk_8e601 @atom:type3_h_unk_8e601 0.030 2.5000000 + pair_coeff @atom:type4_h_unk_8e601 @atom:type4_h_unk_8e601 0.030 2.5000000 + pair_coeff @atom:type5_h_unk_8e601 @atom:type5_h_unk_8e601 0.030 2.5000000 + } + write_once("In Settings") { + bond_coeff @bond:type1_unk_8e601 434.0000 1.0100 + bond_coeff @bond:type2_unk_8e601 434.0000 1.0100 + bond_coeff @bond:type3_unk_8e601 434.0000 1.0100 + bond_coeff @bond:type4_unk_8e601 434.0000 1.0100 + } + write_once("In Settings") { + angle_coeff @angle:type1_unk_8e601 43.600 109.500 + angle_coeff @angle:type2_unk_8e601 43.600 109.500 + angle_coeff @angle:type3_unk_8e601 43.600 109.500 + angle_coeff @angle:type4_unk_8e601 43.600 109.500 + angle_coeff @angle:type5_unk_8e601 43.600 109.500 + angle_coeff @angle:type6_unk_8e601 43.600 109.500 + } + write_once("In Settings") { + improper_coeff @improper:type1_unk_8e601 0.000 -1 2 + improper_coeff @improper:type2_unk_8e601 0.000 -1 2 + } + ### DATA sections + write_once("Data Masses") { + @atom:type1_n_unk_8e601 14.007 + @atom:type2_h_unk_8e601 1.008 + @atom:type3_h_unk_8e601 1.008 + @atom:type4_h_unk_8e601 1.008 + @atom:type5_h_unk_8e601 1.008 + } + write("Data Atoms") { + $atom:id1 $mol:m1 @atom:type1_n_unk_8e601 -0.51760000 1.000 1.00000 0.00000 + $atom:id2 $mol:m1 @atom:type2_h_unk_8e601 0.37940000 -0.027 1.00000 0.00000 + $atom:id3 $mol:m1 @atom:type3_h_unk_8e601 0.37940000 1.341 1.00000 -0.96841 + $atom:id4 $mol:m1 @atom:type4_h_unk_8e601 0.37940000 1.341 0.16096 0.48348 + $atom:id5 $mol:m1 @atom:type5_h_unk_8e601 0.37940000 1.341 1.83912 0.48352 + } + write("Data Bonds") { + $bond:id1 @bond:type1_unk_8e601 $atom:id2 $atom:id1 + $bond:id2 @bond:type2_unk_8e601 $atom:id3 $atom:id1 + $bond:id3 @bond:type3_unk_8e601 $atom:id4 $atom:id1 + $bond:id4 @bond:type4_unk_8e601 $atom:id5 $atom:id1 + } + write("Data Angles") { + $angle:id1 @angle:type1_unk_8e601 $atom:id2 $atom:id1 $atom:id3 + $angle:id2 @angle:type2_unk_8e601 $atom:id2 $atom:id1 $atom:id4 + $angle:id3 @angle:type3_unk_8e601 $atom:id2 $atom:id1 $atom:id5 + $angle:id4 @angle:type4_unk_8e601 $atom:id3 $atom:id1 $atom:id4 + $angle:id5 @angle:type5_unk_8e601 $atom:id4 $atom:id1 $atom:id5 + $angle:id6 @angle:type6_unk_8e601 $atom:id3 $atom:id1 $atom:id5 + } + write("Data Impropers") { + $improper:id1 @improper:type1_unk_8e601 $atom:id1 $atom:id2 $atom:id3 $atom:id4 + $improper:id2 @improper:type2_unk_8e601 $atom:id1 $atom:id2 $atom:id3 $atom:id5 + } +} # end of "H4N+ inherits OPLSCM1A" type definition diff --git a/electrolytes/ff/H4N+.pdb b/electrolytes/ff/H4N+.pdb new file mode 100644 index 0000000..b97ff43 --- /dev/null +++ b/electrolytes/ff/H4N+.pdb @@ -0,0 +1,12 @@ +REMARK LIGPARGEN GENERATED PDB FILE +ATOM 1 N00 UNK 1 1.000 1.000 0.000 +ATOM 2 H01 UNK 1 -0.027 1.000 0.000 +ATOM 3 H02 UNK 1 1.341 1.000 -0.968 +ATOM 4 H03 UNK 1 1.341 0.161 0.483 +ATOM 5 H04 UNK 1 1.341 1.839 0.484 +TER +CONECT 1 2 +CONECT 1 3 +CONECT 1 4 +CONECT 1 5 +END \ No newline at end of file diff --git a/electrolytes/ff/Hf+4.lt b/electrolytes/ff/Hf+4.lt new file mode 100644 index 0000000..4159188 --- /dev/null +++ b/electrolytes/ff/Hf+4.lt @@ -0,0 +1,13 @@ +Hf+4 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Hf $mol @atom:Hf 4 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Hf 178.49 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Hf @atom:Hf 0.00019838 1.9760133568352725 + } +} diff --git a/electrolytes/ff/Hf+4.pdb b/electrolytes/ff/Hf+4.pdb new file mode 100644 index 0000000..3288fbf --- /dev/null +++ b/electrolytes/ff/Hf+4.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 HF0 UNK 1 0.000 0.000 0.000 1.00 0.00 HF +END diff --git a/electrolytes/ff/Hg+2.lt b/electrolytes/ff/Hg+2.lt new file mode 100644 index 0000000..202f688 --- /dev/null +++ b/electrolytes/ff/Hg+2.lt @@ -0,0 +1,13 @@ +Hg+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Hg $mol @atom:Hg 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Hg 200.6 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Hg @atom:Hg 0.00799176 2.3858267671798283 + } +} diff --git a/electrolytes/ff/Hg+2.pdb b/electrolytes/ff/Hg+2.pdb new file mode 100644 index 0000000..e1b3fe1 --- /dev/null +++ b/electrolytes/ff/Hg+2.pdb @@ -0,0 +1,5 @@ +REMARK 1 PDBFIXER FROM: Hg+2.pdb +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-08-10 +HETATM 1 HG0 UNK 1 0.000 0.000 0.000 1.00 0.00 Hg +TER 2 UNK 1 +END diff --git a/electrolytes/ff/I-.lt b/electrolytes/ff/I-.lt new file mode 100644 index 0000000..d823ce5 --- /dev/null +++ b/electrolytes/ff/I-.lt @@ -0,0 +1,13 @@ +I- { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:I $mol @atom:I -1 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:I 126.9 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:I @atom:I 0.86005879 4.88568857028162 + } +} diff --git a/electrolytes/ff/I-.pdb b/electrolytes/ff/I-.pdb new file mode 100644 index 0000000..8d89d5f --- /dev/null +++ b/electrolytes/ff/I-.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 I00 UNK 1 0.000 0.000 0.000 1.00 0.00 I +END diff --git a/electrolytes/ff/In+3.lt b/electrolytes/ff/In+3.lt new file mode 100644 index 0000000..082a33b --- /dev/null +++ b/electrolytes/ff/In+3.lt @@ -0,0 +1,13 @@ +In+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:In $mol @atom:In 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:In 114.8 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:In @atom:In 0.00132548 2.1577566953359018 + } +} diff --git a/electrolytes/ff/In+3.pdb b/electrolytes/ff/In+3.pdb new file mode 100644 index 0000000..a738b96 --- /dev/null +++ b/electrolytes/ff/In+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 IN0 UNK 1 0.000 0.000 0.000 1.00 0.00 IN +END diff --git a/electrolytes/ff/K+.lt b/electrolytes/ff/K+.lt new file mode 100644 index 0000000..5166831 --- /dev/null +++ b/electrolytes/ff/K+.lt @@ -0,0 +1,13 @@ +K+ { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:K $mol @atom:K 1 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:K 39.1 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:K @atom:K 0.14158262 3.037964628858557 + } +} diff --git a/electrolytes/ff/K+.pdb b/electrolytes/ff/K+.pdb new file mode 100644 index 0000000..c11747c --- /dev/null +++ b/electrolytes/ff/K+.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 K00 UNK 1 0.000 0.000 0.000 1.00 0.00 K +END diff --git a/electrolytes/ff/La+3.lt b/electrolytes/ff/La+3.lt new file mode 100644 index 0000000..f28cf24 --- /dev/null +++ b/electrolytes/ff/La+3.lt @@ -0,0 +1,13 @@ +La+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:La $mol @atom:La 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:La 138.9 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:La @atom:La 0.09180886 2.893639036519822 + } +} diff --git a/electrolytes/ff/La+3.pdb b/electrolytes/ff/La+3.pdb new file mode 100644 index 0000000..171d7da --- /dev/null +++ b/electrolytes/ff/La+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 LA0 UNK 1 0.000 0.000 0.000 1.00 0.00 LA +END diff --git a/electrolytes/ff/Li+.lt b/electrolytes/ff/Li+.lt new file mode 100644 index 0000000..bd83fb5 --- /dev/null +++ b/electrolytes/ff/Li+.lt @@ -0,0 +1,13 @@ +Li+ { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Li $mol @atom:Li 1 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Li 6.94 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Li @atom:Li 0.0028218 2.245064769713655 + } +} diff --git a/electrolytes/ff/Li+.pdb b/electrolytes/ff/Li+.pdb new file mode 100644 index 0000000..ace7836 --- /dev/null +++ b/electrolytes/ff/Li+.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 LI0 UNK 1 0.000 0.000 0.000 1.00 0.00 LI +END diff --git a/electrolytes/ff/Lu+3.lt b/electrolytes/ff/Lu+3.lt new file mode 100644 index 0000000..1ddde41 --- /dev/null +++ b/electrolytes/ff/Lu+3.lt @@ -0,0 +1,13 @@ +Lu+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Lu $mol @atom:Lu 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Lu 174.967 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Lu @atom:Lu 0.01773416 2.515897980028318 + } +} diff --git a/electrolytes/ff/Lu+3.pdb b/electrolytes/ff/Lu+3.pdb new file mode 100644 index 0000000..0456911 --- /dev/null +++ b/electrolytes/ff/Lu+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 LU0 UNK 1 0.000 0.000 0.000 1.00 0.00 LU +END diff --git a/electrolytes/ff/Mg+2.lt b/electrolytes/ff/Mg+2.lt new file mode 100644 index 0000000..dd8721d --- /dev/null +++ b/electrolytes/ff/Mg+2.lt @@ -0,0 +1,13 @@ +Mg+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Mg $mol @atom:Mg 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Mg 24.31 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Mg @atom:Mg 0.00417787 2.294955097929514 + } +} diff --git a/electrolytes/ff/Mg+2.pdb b/electrolytes/ff/Mg+2.pdb new file mode 100644 index 0000000..19d49d0 --- /dev/null +++ b/electrolytes/ff/Mg+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 MG0 UNK 1 0.000 0.000 0.000 1.00 0.00 MG +END diff --git a/electrolytes/ff/Mn+2.lt b/electrolytes/ff/Mn+2.lt new file mode 100644 index 0000000..3746c9d --- /dev/null +++ b/electrolytes/ff/Mn+2.lt @@ -0,0 +1,13 @@ +Mn+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Mn $mol @atom:Mn 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Mn 54.94 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Mn @atom:Mn 0.00799176 2.3858267671798283 + } +} diff --git a/electrolytes/ff/Mn+2.pdb b/electrolytes/ff/Mn+2.pdb new file mode 100644 index 0000000..a4af2f5 --- /dev/null +++ b/electrolytes/ff/Mn+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 MN0 UNK 1 0.000 0.000 0.000 1.00 0.00 MN +END diff --git a/electrolytes/ff/NO3-.lt b/electrolytes/ff/NO3-.lt new file mode 100644 index 0000000..5bd7d7c --- /dev/null +++ b/electrolytes/ff/NO3-.lt @@ -0,0 +1,45 @@ +NO3- inherits OPLSCM1A { + ### Inheriting from oplsaa.lt + write("Data Atoms") { + $atom:n1_no3 $mol @atom:N1_no3 0.794 -0.002 0.032 -0.000 # N + $atom:o1_no3 $mol @atom:O1_no3 -0.598 -0.065 1.277 -0.002 # O + $atom:o2_no3 $mol @atom:O2_no3 -0.598 1.222 -0.594 0.001 # O + $atom:o3_no3 $mol @atom:O3_no3 -0.598 -1.155 -0.715 0.001 # O + } +write_once("Data Masses") { + @atom:O1_no3 15.9994 + @atom:O2_no3 15.9994 + @atom:O3_no3 15.9994 + @atom:N1_no3 14.007 + } + write("Data Bonds") { + $bond:no1_no3 @bond:NO1_no3 $atom:n1_no3 $atom:o1_no3 + $bond:no2_no3 @bond:NO2_no3 $atom:n1_no3 $atom:o2_no3 + $bond:no3_no3 @bond:NO3_no3 $atom:n1_no3 $atom:o3_no3 + } + write("Data Angles") { + $angle:ono1_no3 @angle:ONO1_no3 $atom:o1_no3 $atom:n1_no3 $atom:o2_no3 + $angle:ono2_no3 @angle:ONO2_no3 $atom:o2_no3 $atom:n1_no3 $atom:o3_no3 + $angle:ono3_no3 @angle:ONO3_no3 $atom:o3_no3 $atom:n1_no3 $atom:o1_no3 + } +write("Data Impropers") { + $improper:onoo1_no3 @improper:ONOO1_no3 $atom:o1_no3 $atom:n1_no3 $atom:o2_no3 $atom:o3_no3 + $improper:onoo2_no3 @improper:ONOO2_no3 $atom:o2_no3 $atom:n1_no3 $atom:o1_no3 $atom:o3_no3 + $improper:onoo3_no3 @improper:ONOO3_no3 $atom:o3_no3 $atom:n1_no3 $atom:o1_no3 $atom:o2_no3 + } + write_once("In Settings") { + bond_coeff @bond:NO1_no3 634.2 1.256 + bond_coeff @bond:NO2_no3 634.2 1.256 + bond_coeff @bond:NO3_no3 634.2 1.256 + angle_coeff @angle:ONO1_no3 120 120.82 + angle_coeff @angle:ONO2_no3 120 120.82 + angle_coeff @angle:ONO3_no3 120 120.82 + improper_coeff @improper:ONOO1_no3 4.0 1 2 + improper_coeff @improper:ONOO2_no3 4.0 1 2 + improper_coeff @improper:ONOO3_no3 4.0 1 2 + pair_coeff @atom:O1_no3 @atom:O1_no3 0.17 3.15 + pair_coeff @atom:O2_no3 @atom:O2_no3 0.17 3.15 + pair_coeff @atom:O3_no3 @atom:O3_no3 0.17 3.15 + pair_coeff @atom:N1_no3 @atom:N1_no3 0.21 2.86 + } +} # end of "NO3-" type definition diff --git a/electrolytes/ff/NO3-.pdb b/electrolytes/ff/NO3-.pdb new file mode 100644 index 0000000..23be398 --- /dev/null +++ b/electrolytes/ff/NO3-.pdb @@ -0,0 +1,13 @@ +REMARK 1 PDBFIXER FROM: NO3-.pdb +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-07-14 +CRYST1 7.377 6.992 6.000 90.00 90.00 90.00 P 1 1 +HETATM 1 NX1 UNK 1 -0.002 0.032 0.000 1.00 0.00 N +HETATM 2 OX1 UNK 1 -0.065 1.277 -0.002 1.00 0.00 O +HETATM 3 OX2 UNK 1 1.222 -0.594 0.001 1.00 0.00 O +HETATM 4 OX3 UNK 1 -1.155 -0.715 0.001 1.00 0.00 O +TER 5 UNK 1 +CONECT 1 2 3 4 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +END diff --git a/electrolytes/ff/Na+.lt b/electrolytes/ff/Na+.lt new file mode 100644 index 0000000..37d1817 --- /dev/null +++ b/electrolytes/ff/Na+.lt @@ -0,0 +1,13 @@ +Na+ { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Na $mol @atom:Na 1 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Na 22.99 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Na @atom:Na 0.02759452 2.59964245953351 + } +} diff --git a/electrolytes/ff/Na+.pdb b/electrolytes/ff/Na+.pdb new file mode 100644 index 0000000..5b0c4dc --- /dev/null +++ b/electrolytes/ff/Na+.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 NA0 UNK 1 0.000 0.000 0.000 1.00 0.00 NA +END diff --git a/electrolytes/ff/Nd+3.lt b/electrolytes/ff/Nd+3.lt new file mode 100644 index 0000000..b060daa --- /dev/null +++ b/electrolytes/ff/Nd+3.lt @@ -0,0 +1,13 @@ +Nd+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Nd $mol @atom:Nd 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Nd 144.242 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Nd @atom:Nd 0.05292325 2.743968051872245 + } +} diff --git a/electrolytes/ff/Nd+3.pdb b/electrolytes/ff/Nd+3.pdb new file mode 100644 index 0000000..1813fa0 --- /dev/null +++ b/electrolytes/ff/Nd+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 ND0 UNK 1 0.000 0.000 0.000 1.00 0.00 ND +END diff --git a/electrolytes/ff/Ni+2.lt b/electrolytes/ff/Ni+2.lt new file mode 100644 index 0000000..8523ef7 --- /dev/null +++ b/electrolytes/ff/Ni+2.lt @@ -0,0 +1,13 @@ +Ni+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Ni $mol @atom:Ni 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Ni 58.69 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Ni @atom:Ni 0.00064221 2.082921203012113 + } +} diff --git a/electrolytes/ff/Ni+2.pdb b/electrolytes/ff/Ni+2.pdb new file mode 100644 index 0000000..e04d1a5 --- /dev/null +++ b/electrolytes/ff/Ni+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 NI0 UNK 1 0.000 0.000 0.000 1.00 0.00 NI +END diff --git a/electrolytes/ff/O2V+.lt b/electrolytes/ff/O2V+.lt new file mode 100644 index 0000000..9476880 --- /dev/null +++ b/electrolytes/ff/O2V+.lt @@ -0,0 +1,25 @@ +O2V+ inherits OPLSCM1A { + write("Data Atoms") { + $atom:o1_o2v $mol @atom:O_o2v -0.65 -3.281 1.488 -1.117 + $atom:v_o2v $mol @atom:V_o2v 2.3 -2.133 1.242 0.765 + $atom:o2_o2v $mol @atom:O_o2v -0.65 -2.615 -0.071 1.820 + } + write_once("Data Masses") { + @atom:V_o2v 50.943964 + @atom:O_o2v 15.999 + } + write("Data Bonds") { + $bond:ov1_o2v @bond:OV1_o2v $atom:v_o2v $atom:o1_o2v + $bond:ov2_o2v @bond:OV2_o2v $atom:v_o2v $atom:o2_o2v + } + write("Data Angles") { + $angle:ovo_w_o2v @angle:OVO_o2v $atom:o1_o2v $atom:v_o2v $atom:o2_o2v + } + write_once("In Settings") { + bond_coeff @bond:OV1_o2v 1217.1804493 1.6 + bond_coeff @bond:OV2_o2v 1217.1804493 1.6 + angle_coeff @angle:OVO_o2v 123.4311663 105.0 + pair_coeff @atom:V_o2v @atom:V_o2v 0.0190726577 2.517 + pair_coeff @atom:O_o2v @atom:O_o2v 0.715535373 2.253 + } +} # "O2V+" diff --git a/electrolytes/ff/O2V+.mae b/electrolytes/ff/O2V+.mae new file mode 100644 index 0000000..bdfb24a --- /dev/null +++ b/electrolytes/ff/O2V+.mae @@ -0,0 +1,103 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_entry_name + i_m_Spin_multiplicity + i_m_Source_File_Index + s_m_Source_Path + s_m_Source_File + s_pdb_PDB_format_version + i_m_Molecular_charge + i_j_Number_of_canonical_orbitals + r_j_Final_Energy + r_j_Gas_Phase_Energy + r_j_HOMO + r_j_LUMO + s_j_Jaguar_input_file + s_j_Jaguar_log_file + s_j_Jaguar_mae_file + s_j_Jaguar_output_file + s_j_Jaguar_restart_input_file + s_j_Jaguar_restart_mae_file + s_j_QM_Basis + s_j_QM_Method + s_j_Task + s_m_job_name + i_j_Geometry_convergence_category + b_ffio_use_custom_oplsdir + i_m_ct_format + ::: + O2V+ + 356 + O2V+.1 + 1 + 1 + /Users/levineds/jag_O2Vplus_opt_wB97M-V_DEF2-TZVPD + jag_O2Vplus_opt_wB97M-V_DEF2-TZVPD.01.mae + 3.0 + 1 + 128 + -1094.09068516015 + -1094.09068516015 + -0.673428628215974 + -0.311284949903181 + /Users/levineds/jag_O2Vplus_opt_wB97M-V_DEF2-TZVPD/jag_O2Vplus_opt_wB97M-V_DEF2-TZVPD.in + /Users/levineds/jag_O2Vplus_opt_wB97M-V_DEF2-TZVPD/jag_O2Vplus_opt_wB97M-V_DEF2-TZVPD.log + /Users/levineds/jag_O2Vplus_opt_wB97M-V_DEF2-TZVPD/jag_O2Vplus_opt_wB97M-V_DEF2-TZVPD.mae + /Users/levineds/jag_O2Vplus_opt_wB97M-V_DEF2-TZVPD/jag_O2Vplus_opt_wB97M-V_DEF2-TZVPD.out + /Users/levineds/jag_O2Vplus_opt_wB97M-V_DEF2-TZVPD/jag_O2Vplus_opt_wB97M-V_DEF2-TZVPD.01.in + /Users/levineds/jag_O2Vplus_opt_wB97M-V_DEF2-TZVPD/jag_O2Vplus_opt_wB97M-V_DEF2-TZVPD.01.mae + def2-tzvpd + DFT(wb97m-v) + Optimization + jag_O2Vplus_opt_wB97M-V_DEF2-TZVPD + 3 + 0 + 2 + m_atom[3] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_atom_name + i_m_atomic_number + s_m_color_rgb + s_m_atom_name + s_m_label_format + i_m_label_color + s_m_label_user_text + r_ffio_custom_charge + r_j_ESP_Charges + r_m_pdb_occupancy + i_m_pdb_convert_problem + i_pdb_PDB_serial + i_m_formal_charge + ::: + 1 23 -0.437116 0.396023 -1.110466 1 70 -0.41094 -0.41094 " O1 " 8 FF2E2E O1 %C1.3 2 "" -0.41094 -0.410938042651609 1 4 1 0 + 2 154 0.463676 0.386672 0.126900 1 2 1.82139 1.82139 " V1 " 23 A6A6AB V2 %C1.3 2 "" 1.82139 1.82138858924874 1 4 2 1 + 3 23 -0.026561 -0.782694 0.983565 1 70 -0.41045 -0.41045 " O2 " 8 FF2E2E O3 %C1.3 2 "" -0.41045 -0.410450546597132 1 4 3 0 + ::: + } + m_bond[2] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 0 + 2 2 3 0 + ::: + } +} + diff --git a/electrolytes/ff/O2V+.pdb b/electrolytes/ff/O2V+.pdb new file mode 100644 index 0000000..84e1037 --- /dev/null +++ b/electrolytes/ff/O2V+.pdb @@ -0,0 +1,10 @@ +REMARK 1 PDBFIXER FROM: O2V+.pdb +REMARK 1 CREATED WITH OPENMM 7.7, 2024-07-09 +HETATM 1 O1 UNK 1 -3.281 1.488 -1.117 1.00 0.00 O +HETATM 2 V1 UNK 1 -2.133 1.242 0.765 1.00 0.00 V +HETATM 3 O2 UNK 1 -2.615 -0.071 1.820 1.00 0.00 O +TER 4 UNK 1 +CONECT 1 2 +CONECT 2 1 3 +CONECT 3 2 +END diff --git a/electrolytes/ff/O4P-3-gaff.lt b/electrolytes/ff/O4P-3-gaff.lt new file mode 100644 index 0000000..c364b2c --- /dev/null +++ b/electrolytes/ff/O4P-3-gaff.lt @@ -0,0 +1,48 @@ +O4P-3 inherits OPLSCM1A { + ### Inheriting from oplsaa.lt + write("Data Atoms") { +$atom:p1_po4 $mol:m @atom:P1_po4 2.520000000000000 -1.063 0.152 1.036 +$atom:o1_po4 $mol:m @atom:O1_po4 -1.380000000000000 -1.370 0.527 -0.584 +$atom:o2_po4 $mol:m @atom:Os2_po4 -1.380000000000000 -1.155 1.409 1.870 +$atom:o3_po4 $mol:m @atom:O3_po4 -1.380000000000000 0.487 -0.507 1.179 +$atom:o4_po4 $mol:m @atom:O4_po4 -1.380000000000000 -2.205 -0.970 1.581 + } + write_once("Data Masses") { + @atom:P1_po4 30.97 + @atom:O1_po4 15.9994 + @atom:Os2_po4 15.9994 + @atom:O3_po4 15.9994 + @atom:O4_po4 15.9994 + } + write("Data Bonds") { + $bond:po1_po4 @bond:PO1_po4 $atom:p1_po4 $atom:o1_po4 + $bond:po2_po4 @bond:POs2_po4 $atom:p1_po4 $atom:o2_po4 + $bond:po3_po4 @bond:PO3_po4 $atom:p1_po4 $atom:o3_po4 + $bond:po4_po4 @bond:PO4_po4 $atom:p1_po4 $atom:o4_po4 + } + write("Data Angles") { + $angle:opo1_po4 @angle:OPOs1_po4 $atom:o1_po4 $atom:p1_po4 $atom:o2_po4 + $angle:opo2_po4 @angle:OPO2_po4 $atom:o1_po4 $atom:p1_po4 $atom:o3_po4 + $angle:opo3_po4 @angle:OPO3_po4 $atom:o1_po4 $atom:p1_po4 $atom:o4_po4 + $angle:opo4_po4 @angle:OPOs4_po4 $atom:o2_po4 $atom:p1_po4 $atom:o3_po4 + $angle:opo5_po4 @angle:OPOs5_po4 $atom:o2_po4 $atom:p1_po4 $atom:o4_po4 + $angle:opo6_po4 @angle:OPO6_po4 $atom:o3_po4 $atom:p1_po4 $atom:o4_po4 + } + write_once("In Settings") { + bond_coeff @bond:PO1_po4 529.5 1.4870 + bond_coeff @bond:POs2_po4 346.2 1.6150 + bond_coeff @bond:PO3_po4 529.5 1.4870 + bond_coeff @bond:PO4_po4 529.5 1.4870 + angle_coeff @angle:OPOs1_po4 81.8 115.46 + angle_coeff @angle:OPO2_po4 85.5 115.80 + angle_coeff @angle:OPO3_po4 85.5 115.80 + angle_coeff @angle:OPOs4_po4 81.8 115.46 + angle_coeff @angle:OPOs5_po4 81.8 115.46 + angle_coeff @angle:OPO6_po4 85.5 115.80 + pair_coeff @atom:P1_po4 @atom:P1_po4 0.2295 3.6940224448971026 + pair_coeff @atom:O1_po4 @atom:O1_po4 0.1463 3.048120874245357 + pair_coeff @atom:Os2_po4 @atom:Os2_po4 0.0726 3.156097798883966 + pair_coeff @atom:O3_po4 @atom:O3_po4 0.1463 3.048120874245357 + pair_coeff @atom:O4_po4 @atom:O4_po4 0.1463 3.048120874245357 + } +} # end of "O4P-3" type definition diff --git a/electrolytes/ff/O4P-3.lt b/electrolytes/ff/O4P-3.lt new file mode 100644 index 0000000..c364b2c --- /dev/null +++ b/electrolytes/ff/O4P-3.lt @@ -0,0 +1,48 @@ +O4P-3 inherits OPLSCM1A { + ### Inheriting from oplsaa.lt + write("Data Atoms") { +$atom:p1_po4 $mol:m @atom:P1_po4 2.520000000000000 -1.063 0.152 1.036 +$atom:o1_po4 $mol:m @atom:O1_po4 -1.380000000000000 -1.370 0.527 -0.584 +$atom:o2_po4 $mol:m @atom:Os2_po4 -1.380000000000000 -1.155 1.409 1.870 +$atom:o3_po4 $mol:m @atom:O3_po4 -1.380000000000000 0.487 -0.507 1.179 +$atom:o4_po4 $mol:m @atom:O4_po4 -1.380000000000000 -2.205 -0.970 1.581 + } + write_once("Data Masses") { + @atom:P1_po4 30.97 + @atom:O1_po4 15.9994 + @atom:Os2_po4 15.9994 + @atom:O3_po4 15.9994 + @atom:O4_po4 15.9994 + } + write("Data Bonds") { + $bond:po1_po4 @bond:PO1_po4 $atom:p1_po4 $atom:o1_po4 + $bond:po2_po4 @bond:POs2_po4 $atom:p1_po4 $atom:o2_po4 + $bond:po3_po4 @bond:PO3_po4 $atom:p1_po4 $atom:o3_po4 + $bond:po4_po4 @bond:PO4_po4 $atom:p1_po4 $atom:o4_po4 + } + write("Data Angles") { + $angle:opo1_po4 @angle:OPOs1_po4 $atom:o1_po4 $atom:p1_po4 $atom:o2_po4 + $angle:opo2_po4 @angle:OPO2_po4 $atom:o1_po4 $atom:p1_po4 $atom:o3_po4 + $angle:opo3_po4 @angle:OPO3_po4 $atom:o1_po4 $atom:p1_po4 $atom:o4_po4 + $angle:opo4_po4 @angle:OPOs4_po4 $atom:o2_po4 $atom:p1_po4 $atom:o3_po4 + $angle:opo5_po4 @angle:OPOs5_po4 $atom:o2_po4 $atom:p1_po4 $atom:o4_po4 + $angle:opo6_po4 @angle:OPO6_po4 $atom:o3_po4 $atom:p1_po4 $atom:o4_po4 + } + write_once("In Settings") { + bond_coeff @bond:PO1_po4 529.5 1.4870 + bond_coeff @bond:POs2_po4 346.2 1.6150 + bond_coeff @bond:PO3_po4 529.5 1.4870 + bond_coeff @bond:PO4_po4 529.5 1.4870 + angle_coeff @angle:OPOs1_po4 81.8 115.46 + angle_coeff @angle:OPO2_po4 85.5 115.80 + angle_coeff @angle:OPO3_po4 85.5 115.80 + angle_coeff @angle:OPOs4_po4 81.8 115.46 + angle_coeff @angle:OPOs5_po4 81.8 115.46 + angle_coeff @angle:OPO6_po4 85.5 115.80 + pair_coeff @atom:P1_po4 @atom:P1_po4 0.2295 3.6940224448971026 + pair_coeff @atom:O1_po4 @atom:O1_po4 0.1463 3.048120874245357 + pair_coeff @atom:Os2_po4 @atom:Os2_po4 0.0726 3.156097798883966 + pair_coeff @atom:O3_po4 @atom:O3_po4 0.1463 3.048120874245357 + pair_coeff @atom:O4_po4 @atom:O4_po4 0.1463 3.048120874245357 + } +} # end of "O4P-3" type definition diff --git a/electrolytes/ff/O4P-3.pdb b/electrolytes/ff/O4P-3.pdb new file mode 100644 index 0000000..8f98d08 --- /dev/null +++ b/electrolytes/ff/O4P-3.pdb @@ -0,0 +1,14 @@ +REMARK 1 PDBFIXER FROM: O4P-3.pdb +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-07-12 +HETATM 1 P01 UNK 1 -1.063 0.152 1.036 1.00 0.00 P +HETATM 2 O01 UNK 1 -1.370 0.527 -0.584 1.00 0.00 O +HETATM 3 O02 UNK 1 -1.155 1.409 1.870 1.00 0.00 O +HETATM 4 O03 UNK 1 0.487 -0.507 1.179 1.00 0.00 O +HETATM 5 O04 UNK 1 -2.205 -0.970 1.581 1.00 0.00 O +TER 6 UNK 1 +CONECT 1 2 3 4 5 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 +END diff --git a/electrolytes/ff/O4S-2.lt b/electrolytes/ff/O4S-2.lt new file mode 100644 index 0000000..339639a --- /dev/null +++ b/electrolytes/ff/O4S-2.lt @@ -0,0 +1,48 @@ +O4S-2 inherits OPLSCM1A { + ### Inheriting from oplsaa.lt + write("Data Atoms") { + $atom:s1_so4 $mol:so4 @atom:S1_so4 2.832 -1.059 0.143 1.052 # S + $atom:o1_so4 $mol:so4 @atom:O1_so4 -1.208 -2.265 -0.956 0.656 # O + $atom:o2_so4 $mol:so4 @atom:O2_so4 -1.208 -1.672 1.493 1.294 # O + $atom:o3_so4 $mol:so4 @atom:O3_so4 -1.208 -0.351 -0.316 2.294 # O + $atom:o4_so4 $mol:so4 @atom:O4_so4 -1.208 0.041 0.247 -0.214 # O + } +write_once("Data Masses") { + @atom:S1_so4 32.065 + @atom:O1_so4 15.9994 + @atom:O2_so4 15.9994 + @atom:O3_so4 15.9994 + @atom:O4_so4 15.9994 + } + write("Data Bonds") { + $bond:so1_so4 @bond:SO1_so4 $atom:s1_so4 $atom:o1_so4 + $bond:so2_so4 @bond:SO2_so4 $atom:s1_so4 $atom:o2_so4 + $bond:so3_so4 @bond:SO3_so4 $atom:s1_so4 $atom:o3_so4 + $bond:so4_so4 @bond:SO4_so4 $atom:s1_so4 $atom:o4_so4 + } + write("Data Angles") { + $angle:oso1_so4 @angle:OSO1_so4 $atom:o1_so4 $atom:s1_so4 $atom:o2_so4 + $angle:oso2_so4 @angle:OSO2_so4 $atom:o1_so4 $atom:s1_so4 $atom:o3_so4 + $angle:oso3_so4 @angle:OSO3_so4 $atom:o1_so4 $atom:s1_so4 $atom:o4_so4 + $angle:oso1_so4 @angle:OSO4_so4 $atom:o2_so4 $atom:s1_so4 $atom:o3_so4 + $angle:oso2_so4 @angle:OSO5_so4 $atom:o2_so4 $atom:s1_so4 $atom:o4_so4 + $angle:oso3_so4 @angle:OSO6_so4 $atom:o3_so4 $atom:s1_so4 $atom:o4_so4 + } + write_once("In Settings") { + bond_coeff @bond:SO1_so4 683.2 1.4530 + bond_coeff @bond:SO2_so4 683.2 1.4530 + bond_coeff @bond:SO3_so4 683.2 1.4530 + bond_coeff @bond:SO4_so4 683.2 1.4530 + angle_coeff @angle:OSO1_so4 128.2 120.05 + angle_coeff @angle:OSO2_so4 128.2 120.05 + angle_coeff @angle:OSO3_so4 128.2 120.05 + angle_coeff @angle:OSO4_so4 128.2 120.05 + angle_coeff @angle:OSO5_so4 128.2 120.05 + angle_coeff @angle:OSO6_so4 128.2 120.05 + pair_coeff @atom:O1_so4 @atom:O1_so4 0.1463 3.048120874245357 + pair_coeff @atom:O2_so4 @atom:O2_so4 0.1463 3.048120874245357 + pair_coeff @atom:O3_so4 @atom:O3_so4 0.1463 3.048120874245357 + pair_coeff @atom:O4_so4 @atom:O4_so4 0.1463 3.048120874245357 + pair_coeff @atom:S1_so4 @atom:S1_so4 0.2824 3.532413417426445 + } +} # end of "O4S-2" type definition diff --git a/electrolytes/ff/O4S-2.pdb b/electrolytes/ff/O4S-2.pdb new file mode 100644 index 0000000..d0aab67 --- /dev/null +++ b/electrolytes/ff/O4S-2.pdb @@ -0,0 +1,14 @@ +REMARK 1 PDBFIXER FROM: O4S-2.pdb +REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-07-13 +HETATM 1 S1 UNK 1 -1.059 0.143 1.052 1.00 0.00 S +HETATM 2 O UNK 1 -2.265 -0.956 0.656 1.00 0.00 O +HETATM 3 OXT UNK 1 -1.672 1.493 1.294 1.00 0.00 O +HETATM 4 O3 UNK 1 -0.351 -0.316 2.294 1.00 0.00 O +HETATM 5 O4 UNK 1 0.041 0.247 -0.214 1.00 0.00 O +TER 6 UNK 1 +CONECT 1 2 3 4 5 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 +END diff --git a/electrolytes/ff/OH-.lt b/electrolytes/ff/OH-.lt new file mode 100644 index 0000000..81e3e81 --- /dev/null +++ b/electrolytes/ff/OH-.lt @@ -0,0 +1,19 @@ +OH- inherits OPLSCM1A { + ### DATA sections + write_once("Data Masses") { + @atom:O_oh 15.999 + @atom:H_oh 1.008 + } + write("Data Atoms") { + $atom:o1_oh $mol:m1 @atom:O_oh -1.3 -0.057 0.00000 0.00000 + $atom:h1_oh $mol:m1 @atom:H_oh 0.3 0.910 0.00000 0.00000 + } + write("Data Bonds") { + $bond:oh1_oh @bond:OH_oh $atom:o1_oh $atom:h1_oh + } + write_once("In Settings") { + pair_coeff @atom:O_oh @atom:O_oh 0.25 3.2 + pair_coeff @atom:H_oh @atom:H_oh 0.00 1.0 + bond_coeff @bond:OH_oh 553.0 0.945 + } +} # end of "OH-" type definition diff --git a/electrolytes/ff/OH-.pdb b/electrolytes/ff/OH-.pdb new file mode 100644 index 0000000..44c29d6 --- /dev/null +++ b/electrolytes/ff/OH-.pdb @@ -0,0 +1,7 @@ +HEADER water +COMPND +SOURCE +HETATM 1 O00 UNK 1 -0.057 0.000 0.000 +HETATM 2 H01 UNK 1 0.910 0.000 0.000 +CONECT 1 2 +END diff --git a/electrolytes/ff/OV+2.lt b/electrolytes/ff/OV+2.lt new file mode 100644 index 0000000..b2c012f --- /dev/null +++ b/electrolytes/ff/OV+2.lt @@ -0,0 +1,18 @@ +OV+2 inherits OPLSCM1A { + write("Data Atoms") { + $atom:o1_ov $mol @atom:O_ov -0.750 -0.944 3.164 -0.126 + $atom:v_ov $mol @atom:V_ov 2.750 -2.505 2.219 -1.016 + } + write_once("Data Masses") { + @atom:V_ov 50.943964 + @atom:O_ov 15.999 + } + write("Data Bonds") { + $bond:ov1_ov @bond:OV1_ov $atom:v_ov $atom:o1_ov + } + write_once("In Settings") { + bond_coeff @bond:OV1_ov 514.24402486 1.57 + pair_coeff @atom:V_ov @atom:V_ov 0.0190726577 2.517 + pair_coeff @atom:O_ov @atom:O_ov 0.715535373 2.253 + } +} # "OV+2" diff --git a/electrolytes/ff/OV+2.mae b/electrolytes/ff/OV+2.mae new file mode 100644 index 0000000..f710c52 --- /dev/null +++ b/electrolytes/ff/OV+2.mae @@ -0,0 +1,104 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_entry_name + i_m_Spin_multiplicity + i_m_Source_File_Index + s_m_Source_Path + s_m_Source_File + s_pdb_PDB_format_version + i_m_Molecular_charge + i_j_Number_of_canonical_orbitals + r_j_Final_Energy + r_j_Gas_Phase_Energy + s_j_Jaguar_input_file + s_j_Jaguar_log_file + s_j_Jaguar_mae_file + s_j_Jaguar_output_file + s_j_Jaguar_restart_input_file + s_j_Jaguar_restart_mae_file + s_j_QM_Basis + s_j_QM_Method + s_j_Task + s_m_job_name + i_j_Geometry_convergence_category + r_j_S2_Value + r_j_alpha_HOMO + r_j_alpha_LUMO + r_j_beta_HOMO + r_j_beta_LUMO + b_ffio_use_custom_oplsdir + i_m_ct_format + ::: + OV+2 + 355 + OV+2.1 + 2 + 1 + /Users/levineds/jag_OV2plus_opt_wB97M-V_DEF2-TZVPD + jag_OV2plus_opt_wB97M-V_DEF2-TZVPD.01.mae + 3.0 + 2 + 88 + -1018.26187573007 + -1018.26187573007 + /Users/levineds/jag_OV2plus_opt_wB97M-V_DEF2-TZVPD/jag_OV2plus_opt_wB97M-V_DEF2-TZVPD.in + /Users/levineds/jag_OV2plus_opt_wB97M-V_DEF2-TZVPD/jag_OV2plus_opt_wB97M-V_DEF2-TZVPD.log + /Users/levineds/jag_OV2plus_opt_wB97M-V_DEF2-TZVPD/jag_OV2plus_opt_wB97M-V_DEF2-TZVPD.mae + /Users/levineds/jag_OV2plus_opt_wB97M-V_DEF2-TZVPD/jag_OV2plus_opt_wB97M-V_DEF2-TZVPD.out + /Users/levineds/jag_OV2plus_opt_wB97M-V_DEF2-TZVPD/jag_OV2plus_opt_wB97M-V_DEF2-TZVPD.01.in + /Users/levineds/jag_OV2plus_opt_wB97M-V_DEF2-TZVPD/jag_OV2plus_opt_wB97M-V_DEF2-TZVPD.01.mae + def2-tzvpd + UDFT(wb97m-v) + Optimization + jag_OV2plus_opt_wB97M-V_DEF2-TZVPD + 3 + 0.788811390901962 + -1.0357568805595 + -0.639620561115342 + -1.10192318436367 + -0.618556003664966 + 0 + 2 + m_atom[2] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_atom_name + i_m_atomic_number + s_m_color_rgb + s_m_atom_name + r_ffio_custom_charge + r_j_ESP_Charges + r_m_pdb_occupancy + i_m_pdb_convert_problem + i_pdb_PDB_serial + i_m_formal_charge + ::: + 1 23 0.595872 0.360740 0.339746 1 70 -0.10301 -0.10301 " O1 " 8 FF2E2E O1 -0.10301 -0.103013578044564 1 4 1 0 + 2 152 -0.595872 -0.360740 -0.339746 1 2 2.10301 2.10301 " V1 " 23 A6A6AB V2 2.10301 2.10301357804456 1 4 2 2 + ::: + } + m_bond[1] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 0 + ::: + } +} + diff --git a/electrolytes/ff/OV+2.pdb b/electrolytes/ff/OV+2.pdb new file mode 100644 index 0000000..fce2d04 --- /dev/null +++ b/electrolytes/ff/OV+2.pdb @@ -0,0 +1,7 @@ +REMARK 1 PDBFIXER FROM: OV+.pdb +REMARK 1 CREATED WITH OPENMM 7.7, 2024-07-09 +HETATM 1 O1 UNK 1 -0.944 3.164 -0.126 1.00 0.00 O +HETATM 2 V1 UNK 1 -2.505 2.219 -1.016 1.00 0.00 V +TER 3 UNK 1 +CONECT 1 2 +END diff --git a/electrolytes/ff/Pb+2.lt b/electrolytes/ff/Pb+2.lt new file mode 100644 index 0000000..ba857f8 --- /dev/null +++ b/electrolytes/ff/Pb+2.lt @@ -0,0 +1,13 @@ +Pb+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Pb $mol @atom:Pb 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Pb 207.2 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Pb @atom:Pb 0.0828687 2.8633484801030504 + } +} diff --git a/electrolytes/ff/Pb+2.pdb b/electrolytes/ff/Pb+2.pdb new file mode 100644 index 0000000..f0db3c5 --- /dev/null +++ b/electrolytes/ff/Pb+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 PB0 UNK 1 0.000 0.000 0.000 1.00 0.00 PB +END diff --git a/electrolytes/ff/Pd+2.lt b/electrolytes/ff/Pd+2.lt new file mode 100644 index 0000000..3d1f374 --- /dev/null +++ b/electrolytes/ff/Pd+2.lt @@ -0,0 +1,13 @@ +Pd+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Pd $mol @atom:Pd 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Pd 106.4 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Pd @atom:Pd 0.00544088 2.33059104666 + } +} diff --git a/electrolytes/ff/Pd+2.pdb b/electrolytes/ff/Pd+2.pdb new file mode 100644 index 0000000..fbeafc5 --- /dev/null +++ b/electrolytes/ff/Pd+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 PD0 UNK 1 0.000 0.000 0.000 1.00 0.00 PD +END diff --git a/electrolytes/ff/Pr+3.lt b/electrolytes/ff/Pr+3.lt new file mode 100644 index 0000000..4890030 --- /dev/null +++ b/electrolytes/ff/Pr+3.lt @@ -0,0 +1,13 @@ +Pr+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Pr $mol @atom:Pr 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Pr 140.9 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Pr @atom:Pr 0.06140287 2.781385798034139 + } +} diff --git a/electrolytes/ff/Pr+3.pdb b/electrolytes/ff/Pr+3.pdb new file mode 100644 index 0000000..5c0cbbd --- /dev/null +++ b/electrolytes/ff/Pr+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 PR0 UNK 1 0.000 0.000 0.000 1.00 0.00 PR +END diff --git a/electrolytes/ff/Pt+2.lt b/electrolytes/ff/Pt+2.lt new file mode 100644 index 0000000..430f9da --- /dev/null +++ b/electrolytes/ff/Pt+2.lt @@ -0,0 +1,13 @@ +Pt+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Pt $mol @atom:Pt 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Pt 195.1 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Pt @atom:Pt 0.00072849 2.095393785066078 + } +} diff --git a/electrolytes/ff/Pt+2.pdb b/electrolytes/ff/Pt+2.pdb new file mode 100644 index 0000000..01907c1 --- /dev/null +++ b/electrolytes/ff/Pt+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 PT0 UNK 1 0.000 0.000 0.000 1.00 0.00 PT +END diff --git a/electrolytes/ff/Rb+.lt b/electrolytes/ff/Rb+.lt new file mode 100644 index 0000000..0513111 --- /dev/null +++ b/electrolytes/ff/Rb+.lt @@ -0,0 +1,13 @@ +Rb+ { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Rb $mol @atom:Rb 1 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Rb 85.47 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Rb @atom:Rb 0.21475916 3.210798980177783 + } +} diff --git a/electrolytes/ff/Rb+.pdb b/electrolytes/ff/Rb+.pdb new file mode 100644 index 0000000..00090c5 --- /dev/null +++ b/electrolytes/ff/Rb+.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 RB0 UNK 1 0.000 0.000 0.000 1.00 0.00 RB +END diff --git a/electrolytes/ff/Sm+2.lt b/electrolytes/ff/Sm+2.lt new file mode 100644 index 0000000..acd9a38 --- /dev/null +++ b/electrolytes/ff/Sm+2.lt @@ -0,0 +1,13 @@ +Sm+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Sm $mol @atom:Sm 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Sm 150.4 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Sm @atom:Sm 0.11494497 2.964910933971049 + } +} diff --git a/electrolytes/ff/Sm+2.pdb b/electrolytes/ff/Sm+2.pdb new file mode 100644 index 0000000..b296dd3 --- /dev/null +++ b/electrolytes/ff/Sm+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 SM0 UNK 1 0.000 0.000 0.000 1.00 0.00 SM +END diff --git a/electrolytes/ff/Sm+3.lt b/electrolytes/ff/Sm+3.lt new file mode 100644 index 0000000..ec530b2 --- /dev/null +++ b/electrolytes/ff/Sm+3.lt @@ -0,0 +1,13 @@ +Sm+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Sm $mol @atom:Sm 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Sm 150.36 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Sm @atom:Sm 0.04287573 2.694077723656386 + } +} diff --git a/electrolytes/ff/Sm+3.pdb b/electrolytes/ff/Sm+3.pdb new file mode 100644 index 0000000..b296dd3 --- /dev/null +++ b/electrolytes/ff/Sm+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 SM0 UNK 1 0.000 0.000 0.000 1.00 0.00 SM +END diff --git a/electrolytes/ff/Sn+2.lt b/electrolytes/ff/Sn+2.lt new file mode 100644 index 0000000..e7d48d0 --- /dev/null +++ b/electrolytes/ff/Sn+2.lt @@ -0,0 +1,13 @@ +Sn+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Sn $mol @atom:Sn 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Sn 118.7 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Sn @atom:Sn 0.17092614 3.11101832375 + } +} diff --git a/electrolytes/ff/Sn+2.pdb b/electrolytes/ff/Sn+2.pdb new file mode 100644 index 0000000..34d0f4e --- /dev/null +++ b/electrolytes/ff/Sn+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 SN0 UNK 1 0.000 0.000 0.000 1.00 0.00 SN +END diff --git a/electrolytes/ff/Sr+2.lt b/electrolytes/ff/Sr+2.lt new file mode 100644 index 0000000..7c1b72f --- /dev/null +++ b/electrolytes/ff/Sr+2.lt @@ -0,0 +1,13 @@ +Sr+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Sr $mol @atom:Sr 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Sr 87.62 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Sr @atom:Sr 0.11189491 2.956001946789646 + } +} diff --git a/electrolytes/ff/Sr+2.pdb b/electrolytes/ff/Sr+2.pdb new file mode 100644 index 0000000..42fea7a --- /dev/null +++ b/electrolytes/ff/Sr+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 SR0 UNK 1 0.000 0.000 0.000 1.00 0.00 SR +END diff --git a/electrolytes/ff/Tb+3.lt b/electrolytes/ff/Tb+3.lt new file mode 100644 index 0000000..c58ad1d --- /dev/null +++ b/electrolytes/ff/Tb+3.lt @@ -0,0 +1,13 @@ +Tb+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Tb $mol @atom:Tb 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Tb 158.93 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Tb @atom:Tb 0.02759452 2.59964245953351 + } +} diff --git a/electrolytes/ff/Tb+3.pdb b/electrolytes/ff/Tb+3.pdb new file mode 100644 index 0000000..cc690bf --- /dev/null +++ b/electrolytes/ff/Tb+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 TB0 UNK 1 0.000 0.000 0.000 1.00 0.00 TB +END diff --git a/electrolytes/ff/Ti+.lt b/electrolytes/ff/Ti+.lt new file mode 100644 index 0000000..9488a9c --- /dev/null +++ b/electrolytes/ff/Ti+.lt @@ -0,0 +1,13 @@ +Ti+ { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Ti $mol @atom:Ti 1 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Ti 47.87 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Ti @atom:Ti 0.12244452 2.986292503206417 + } +} diff --git a/electrolytes/ff/Ti+.pdb b/electrolytes/ff/Ti+.pdb new file mode 100644 index 0000000..7639eb6 --- /dev/null +++ b/electrolytes/ff/Ti+.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 TI0 UNK 1 0.000 0.000 0.000 1.00 0.00 TI +END diff --git a/electrolytes/ff/Tl+3.lt b/electrolytes/ff/Tl+3.lt new file mode 100644 index 0000000..4d7274a --- /dev/null +++ b/electrolytes/ff/Tl+3.lt @@ -0,0 +1,13 @@ +Tl+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Tl $mol @atom:Tl 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Tl 204.4 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Tl @atom:Tl 0.00132548 2.1577566953359018 + } +} diff --git a/electrolytes/ff/Tl+3.pdb b/electrolytes/ff/Tl+3.pdb new file mode 100644 index 0000000..3d647c2 --- /dev/null +++ b/electrolytes/ff/Tl+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 TL0 UNK 1 0.000 0.000 0.000 1.00 0.00 TL +END diff --git a/electrolytes/ff/Tm+3.lt b/electrolytes/ff/Tm+3.lt new file mode 100644 index 0000000..168c21b --- /dev/null +++ b/electrolytes/ff/Tm+3.lt @@ -0,0 +1,13 @@ +Tm+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Tm $mol @atom:Tm 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Tm 168.93 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Tm @atom:Tm 0.01773416 2.515897980028318 + } +} diff --git a/electrolytes/ff/Tm+3.pdb b/electrolytes/ff/Tm+3.pdb new file mode 100644 index 0000000..845ef94 --- /dev/null +++ b/electrolytes/ff/Tm+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 TM0 UNK 1 0.000 0.000 0.000 1.00 0.00 TM +END diff --git a/electrolytes/ff/V+2.lt b/electrolytes/ff/V+2.lt new file mode 100644 index 0000000..3d9c8f3 --- /dev/null +++ b/electrolytes/ff/V+2.lt @@ -0,0 +1,13 @@ +V+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:V $mol @atom:V 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:V 50.94 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:V @atom:V 0.00440914 2.302082287674637 + } +} diff --git a/electrolytes/ff/V+2.pdb b/electrolytes/ff/V+2.pdb new file mode 100644 index 0000000..8418f7d --- /dev/null +++ b/electrolytes/ff/V+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 V00 UNK 1 0.000 0.000 0.000 1.00 0.00 V +END diff --git a/electrolytes/ff/V+3.lt b/electrolytes/ff/V+3.lt new file mode 100644 index 0000000..ae29f69 --- /dev/null +++ b/electrolytes/ff/V+3.lt @@ -0,0 +1,13 @@ +V+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:V3 $mol @atom:V3 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:V3 50.94 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:V3 @atom:V3 0.0128585086 2.495 + } +} diff --git a/electrolytes/ff/V+3.pdb b/electrolytes/ff/V+3.pdb new file mode 100644 index 0000000..a8b4e3c --- /dev/null +++ b/electrolytes/ff/V+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 V03 UNK 1 0.000 0.000 0.000 1.00 0.00 V +END diff --git a/electrolytes/ff/Y+3.lt b/electrolytes/ff/Y+3.lt new file mode 100644 index 0000000..c2c3211 --- /dev/null +++ b/electrolytes/ff/Y+3.lt @@ -0,0 +1,13 @@ +Y+3 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Y $mol @atom:Y 3 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Y 88.91 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Y @atom:Y 0.02133669 2.549752131317651 + } +} diff --git a/electrolytes/ff/Y+3.pdb b/electrolytes/ff/Y+3.pdb new file mode 100644 index 0000000..de7a4f4 --- /dev/null +++ b/electrolytes/ff/Y+3.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 Y00 UNK 1 0.000 0.000 0.000 1.00 0.00 Y +END diff --git a/electrolytes/ff/Yb+2.lt b/electrolytes/ff/Yb+2.lt new file mode 100644 index 0000000..9b5e944 --- /dev/null +++ b/electrolytes/ff/Yb+2.lt @@ -0,0 +1,13 @@ +Yb+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Yb $mol @atom:Yb 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Yb 173.0 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Yb @atom:Yb 0.04560206 2.7083321031466316 + } +} diff --git a/electrolytes/ff/Yb+2.pdb b/electrolytes/ff/Yb+2.pdb new file mode 100644 index 0000000..60aca8b --- /dev/null +++ b/electrolytes/ff/Yb+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 YB0 UNK 1 0.000 0.000 0.000 1.00 0.00 YB +END diff --git a/electrolytes/ff/Zn+2.lt b/electrolytes/ff/Zn+2.lt new file mode 100644 index 0000000..ae402a5 --- /dev/null +++ b/electrolytes/ff/Zn+2.lt @@ -0,0 +1,13 @@ +Zn+2 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Zn $mol @atom:Zn 2 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Zn 65.38 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Zn @atom:Zn 0.00076841 2.10073917737492 + } +} diff --git a/electrolytes/ff/Zn+2.pdb b/electrolytes/ff/Zn+2.pdb new file mode 100644 index 0000000..333652b --- /dev/null +++ b/electrolytes/ff/Zn+2.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 ZN0 UNK 1 0.000 0.000 0.000 1.00 0.00 ZN +END diff --git a/electrolytes/ff/Zr+4.lt b/electrolytes/ff/Zr+4.lt new file mode 100644 index 0000000..1765207 --- /dev/null +++ b/electrolytes/ff/Zr+4.lt @@ -0,0 +1,13 @@ +Zr+4 { + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Zr $mol @atom:Zr 4 0.00000 0.00000 0.000000 + } + write_once("Data Masses") { + @atom:Zr 91.224 + } + # The "In Settings" section stores force-field parameters for this molecule + write_once("In Settings") { + pair_coeff @atom:Zr @atom:Zr 0.00045105 2.0490670517227803 + } +} diff --git a/electrolytes/ff/Zr+4.pdb b/electrolytes/ff/Zr+4.pdb new file mode 100644 index 0000000..2c80e54 --- /dev/null +++ b/electrolytes/ff/Zr+4.pdb @@ -0,0 +1,3 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +ATOM 1 ZR0 UNK 1 0.000 0.000 0.000 1.00 0.00 ZR +END diff --git a/electrolytes/ff/charge.py b/electrolytes/ff/charge.py new file mode 100644 index 0000000..687300b --- /dev/null +++ b/electrolytes/ff/charge.py @@ -0,0 +1,153 @@ +import glob +import re +import os + +def extract_charges_from_lt(file_path): + """ + Extract charges from the Data Atoms section of an LT file and calculate the total sum. + + Parameters: + file_path (str): Path to the LT file. + + Returns: + list: List of charges. + float: Total sum of charges. + """ + charges = [] + in_data_atoms_section = False + + with open(file_path, 'r') as file: + for line in file: + line = line.strip() + if line.startswith('write("Data Atoms") {'): + in_data_atoms_section = True + continue + if in_data_atoms_section: + if line == '}': + in_data_atoms_section = False + continue + if line: # Avoid empty lines + parts = line.split() + if len(parts) >= 4: + charge = float(parts[3]) # Assuming the charge is the fourth entry + charges.append(charge) + + total_charge = sum(charges) + return charges, total_charge + +def extract_expected_charge_from_filename(filename): + """ + Extract the expected charge from the LT file name. + + Parameters: + filename (str): Name of the LT file. + + Returns: + float: Expected charge extracted from the file name. + """ + match = re.search(r'([+-]?)(\d*)\.lt$', filename) + if match: + sign = match.group(1) + number = match.group(2) + + if sign and not number: # Case like "H4N+.lt" or "C4H5O-.lt" without a number after the sign + return 1.0 if sign == '+' else -1.0 + elif sign and number: # Case like "C4H5O+2.lt" or "C4H5O-2.lt" + return float(sign + number) + else: # Case like "CH7O.lt" without any charge indication + return 0.0 + return 0.0 # Default to neutral charge if no match + +def adjust_charges(charges, total_charge, expected_charge): + """ + Adjust charges to match the expected charge. + + Parameters: + charges (list): List of current charges. + total_charge (float): Current total charge. + expected_charge (float): Expected total charge. + + Returns: + list: Adjusted charges. + """ + difference = expected_charge - total_charge + if len(charges) > 0: + adjustment = difference / len(charges) + adjusted_charges = [charge + adjustment for charge in charges] + return adjusted_charges + return charges + +def process_all_lt_files(directory_path='.'): + """ + Process all LT files in the specified directory, extracting and summing charges from each file. + + Parameters: + directory_path (str): Path to the directory containing LT files. Default is the current directory. + + Returns: + dict: A dictionary with file names as keys and tuples (charges, total_charge, expected_charge, is_correct, adjusted_charges) as values. + """ + lt_files = glob.glob(os.path.join(directory_path, "*.lt")) + results = {} + + for lt_file in lt_files: + charges, total_charge = extract_charges_from_lt(lt_file) + expected_charge = extract_expected_charge_from_filename(os.path.basename(lt_file)) + is_correct = (total_charge == expected_charge) + adjusted_charges = charges + if not is_correct: + adjusted_charges = adjust_charges(charges, total_charge, expected_charge) + write_adjusted_charges_to_lt(lt_file, adjusted_charges) + results[lt_file] = (charges, total_charge, expected_charge, is_correct, adjusted_charges) + + return results + +def write_adjusted_charges_to_lt(file_path, adjusted_charges): + """ + Write adjusted charges back to the LT file. + + Parameters: + file_path (str): Path to the LT file. + adjusted_charges (list): List of adjusted charges. + """ + with open(file_path, 'r') as file: + lines = file.readlines() + + in_data_atoms_section = False + charge_index = 0 + + with open(file_path, 'w') as file: + for line in lines: + stripped_line = line.strip() + if stripped_line.startswith('write("Data Atoms") {'): + in_data_atoms_section = True + file.write(line) + continue + if in_data_atoms_section: + if stripped_line == '}': + in_data_atoms_section = False + file.write(line) + continue + if stripped_line and charge_index < len(adjusted_charges): # Avoid empty lines + parts = stripped_line.split() + if len(parts) >= 4: + parts[3] = f"{adjusted_charges[charge_index]:.15f}" # Adjust the charge value + charge_index += 1 + file.write(" ".join(parts) + "\n") + else: + file.write(line) + else: + file.write(line) + +# Example usage +directory_path = '.' # Set to the current directory +results = process_all_lt_files(directory_path) + +for file, (charges, total_charge, expected_charge, is_correct, adjusted_charges) in results.items(): + print(f"File: {file}") + print("Charges:", charges) + print("Total Charge:", total_charge) + print("Expected Charge:", expected_charge) + print("Is Correct:", is_correct) + print("Adjusted Charges:", adjusted_charges) + print() diff --git a/electrolytes/ff/editdihedral.py b/electrolytes/ff/editdihedral.py new file mode 100644 index 0000000..b647b0a --- /dev/null +++ b/electrolytes/ff/editdihedral.py @@ -0,0 +1,36 @@ +import os +import re + +# Function to modify *.lt files +def modify_lt_files(directory): + # Iterate over files in the directory + for filename in os.listdir(directory): + if filename.endswith(".lt"): + filepath = os.path.join(directory, filename) + # Read the content of the file + with open(filepath, 'r') as file: + lines = file.readlines() + + modified_lines = [] + # Check if the file contains a line starting with "dihedral_coeff" + for line in lines: + try: + if line.split()[0].startswith("dihedral_coeff"): + print(line) + if 'opls' in line or 'fourier' in line: + modified_lines.append(line) + continue + else:# Modify the line to append 'opls' after '@dihedral:X' + modified_line = re.sub(r'(@dihedral:\w+)', r'\1 opls', line) + modified_lines.append(modified_line) + else: + modified_lines.append(line) + except: + continue + # Write the modified content back to the file + with open(filepath, 'w') as file: + file.writelines(modified_lines) + +# Provide the directory containing the *.lt files +directory = '.' # Change this to the directory containing your *.lt files +modify_lt_files(directory) diff --git a/electrolytes/functionalization/README.md b/electrolytes/functionalization/README.md new file mode 100644 index 0000000..cb0f2de --- /dev/null +++ b/electrolytes/functionalization/README.md @@ -0,0 +1,32 @@ +# Electrolyte-like functional group substitution + +This module contains a standalone script, `substitutions.py`, that will generate new electrolyte-like molecules by adding functional groups from a pre-defined list to a core template, where the template reflects structures used in the electrolyte literature. Functional group addition is basically random, but: +- In general, selection is biased such that small functional groups are preferred over large ones +- Molecules with uncommon bonding patterns are (sometimes, randomly) removed from the pool of generated molecules +- Certain types of molecules (namely, highly energetic molecules) are excluded + +The included Jupyter notebook, `functional_group_substitution.ipynb`, is mainly for visualization of the templates and functional groups used in `substitutions.py`. + +## Running `substitutions.py` + +`substitutions.py` contains predefined sets of templates and substituents and requires no additional setup from the user. To run: + +``` +python substitutions.py\ +--seed \ +--dump_path \ +--attempts_per_template \ +--attempts_per_template_ood \ +--max_heavy_atoms +``` + +Note that most parameters have defaults (run `substitutions.py -h` for descriptions of these parameters). Further note that, if you want to limit the total number of atoms, rather than the number of heavy (non-H) atoms, you can instead use the flag `--max_atoms `. Note that you cannot use use both `--max_atoms` and `--max_heavy_atoms`. + +## Outputs + +After running `substitutions.py`, the outputs will be found in the directory specified by the `--dump_path` argument. Within that directory will be: + +- A file `initial_library_smiles.json`, containing an (unfiltered) library of generated in-distribution molecules +- A directory `xyz`, which will contain sub-directories with `*.xyz` files for each template. Each `*.xyz` file will have a name like `