-
Notifications
You must be signed in to change notification settings - Fork 99
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Several changes to support using charged anions in classical MD workf…
…lows
- Loading branch information
1 parent
5f0bc75
commit 5f103ed
Showing
5 changed files
with
77 additions
and
18 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,41 @@ | ||
<ForceField> | ||
<AtomTypes> | ||
<Type name="Clc" class="Clc" element="C" mass="35.45" /> | ||
<Type name="Oc" class="Oc" element="O" mass="15.99" /> | ||
</AtomTypes> | ||
<Residues> | ||
<Residue name="PF6"> | ||
<Atom name="Cl1" type="Clc" /> | ||
<Atom name="O2" type="Oc" /> | ||
<Atom name="O3" type="Oc" /> | ||
<Atom name="O4" type="Oc" /> | ||
<Atom name="O5" type="Oc" /> | ||
<Bond from="0" to="1" /> | ||
<Bond from="0" to="2" /> | ||
<Bond from="0" to="3" /> | ||
<Bond from="0" to="4" /> | ||
</Residue> | ||
</Residues> | ||
<HarmonicBondForce> | ||
<Bond class1="Clc" class2="Oc" length="0.1506" k="633959.68" /> | ||
<Bond class1="Clc" class2="Oc" length="0.1506" k="633959.68" /> | ||
<Bond class1="Clc" class2="Oc" length="0.1506" k="633959.68" /> | ||
<Bond class1="Clc" class2="Oc" length="0.1506" k="633959.68" /> | ||
</HarmonicBondForce> | ||
<HarmonicAngleForce> | ||
<Angle class1="Oc" class2="Clc" class3="Oc" angle="1.911135530933791" k="1739.707" /> | ||
<Angle class1="Oc" class2="Clc" class3="Oc" angle="1.911135530933791" k="1739.707" /> | ||
<Angle class1="Oc" class2="Clc" class3="Oc" angle="1.911135530933791" k="1739.707" /> | ||
<Angle class1="Oc" class2="Clc" class3="Oc" angle="1.911135530933791" k="1739.707" /> | ||
<Angle class1="Oc" class2="Clc" class3="Oc" angle="1.911135530933791" k="1739.707" /> | ||
<Angle class1="Oc" class2="Clc" class3="Oc" angle="1.911135530933791" k="1739.707" /> | ||
</HarmonicAngleForce> | ||
<PeriodicTorsionForce /> | ||
<NonbondedForce coulomb14scale="0.5" lj14scale="0.5"> | ||
<Atom type="Clc" charge="1.176" sigma="0.350000" epsilon="0.492830" /> | ||
<Atom type="Oc" charge="-0.544" sigma="0.290000" epsilon="0.878640" /> | ||
<Atom type="Oc" charge="-0.544" sigma="0.290000" epsilon="0.878640" /> | ||
<Atom type="Oc" charge="-0.544" sigma="0.290000" epsilon="0.878640" /> | ||
<Atom type="Oc" charge="-0.544" sigma="0.290000" epsilon="0.878640" /> | ||
</NonbondedForce> | ||
</ForceField> |