diff --git a/modules/mol/mm/pymod/generate_forcefields.py b/modules/mol/mm/pymod/generate_forcefields.py new file mode 100644 index 0000000000000000000000000000000000000000..4dfe517b1336e24ea8de5f6ba12a35a0e26e5241 --- /dev/null +++ b/modules/mol/mm/pymod/generate_forcefields.py @@ -0,0 +1,33 @@ +import os +from ost.mol import mm + +path_to_gromacs = "xyz" +charmm_ff = "charmm27.ff" +amber_ff = "amber03.ff" + +charmm_path = os.path.join(path_to_gromacs, "share", "top", charmm_ff) +amber_path = os.path.join(path_to_gromacs, "share", "top", amber_ff) + +# Let's first do CHARMM +reader = mm.FFReader(charmm_path) +reader.ReadGromacsForcefield() +reader.ReadResidueDatabase("aminoacids") +reader.ReadResidueDatabase("rna") +reader.ReadResidueDatabase("dna") +reader.ReadResidueDatabase("lipids") +reader.ReadITP("tip3p") +reader.ReadITP("ions") +ff = reader.GetForcefield() +ff.Save("CHARMM27.dat") + +# Let's do amber +reader = mm.FFReader(amber_path) +reader.ReadGromacsForcefield() +reader.ReadResidueDatabase("aminoacids") +reader.ReadResidueDatabase("rna") +reader.ReadResidueDatabase("dna") +reader.ReadITP("tip3p") +reader.ReadITP("ions") +ff = reader.GetForcefield() +ff.Save("AMBER03.dat") +