Merge branch 'master' of github.com:apallath/INDUSAnalysis

scripts/poly_prep/pdb2opls.py

@@ -0,0 +1,14 @@
+"""
+Reads PDB file and an input file matching PDB atom types to GROMACS OPLS codes to generate the following:
+- GROMACS structure file (.gro) 
+- GROMACS Molecule topology file (.itp)
+"""
+
+import argparse
+
+import MDAnalysis as mda
+
+parser = argparse.ArgumentParser()
+parser.add_argument("pdbname", help="PDB file name/path")
+parser.add_argument("gmx_opls_path", help="path to GROMACS oplsaa.ff")
+parser.add_argument("atom_opls_index", help="index matching PDB atom types to GROMACS opls code")