diff --git a/.github/env.yaml b/.github/env.yaml index 0652957..cf12df2 100644 --- a/.github/env.yaml +++ b/.github/env.yaml @@ -7,6 +7,7 @@ dependencies: - biobb_common == 5.0.0 - lipyphilic == 0.10.0 - ambertools + - gromacs - hole2 - pip: - fatslim \ No newline at end of file diff --git a/biobb_mem/fatslim/fatslim_membranes.py b/biobb_mem/fatslim/fatslim_membranes.py index 26e72f3..02ae35e 100755 --- a/biobb_mem/fatslim/fatslim_membranes.py +++ b/biobb_mem/fatslim/fatslim_membranes.py @@ -102,7 +102,7 @@ def launch(self) -> int: self.tmp_cfg = str(PurePath(fu.create_unique_dir()).joinpath('output.gro')) self.cmd = ['gmx', 'editconf', '-f', self.stage_io_dict["in"]["input_top_path"], - '-o ', self.tmp_cfg, + '-o', self.tmp_cfg, '-box', ' '.join(map(str, u.dimensions[:3])) ] self.tmp_out = str(PurePath(fu.create_unique_dir()).joinpath('output.ndx')) diff --git a/biobb_mem/json_schemas/biobb_mem.json b/biobb_mem/json_schemas/biobb_mem.json index 8427147..aaf1064 100644 --- a/biobb_mem/json_schemas/biobb_mem.json +++ b/biobb_mem/json_schemas/biobb_mem.json @@ -45,6 +45,7 @@ "python >=3.9", "biobb_common ==5.0.0", "ambertools >=22.0", + "gromacs", "lipyphilic ==0.10.0", "chap", "hole2",