script to generate the charmm and amber forcefields in ost

modules/mol/mm/pymod/generate_forcefields.py

+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")
+