diff --git a/bin/openmm-runner.py b/bin/openmm-runner.py index 1d80667..f20d80b 100755 --- a/bin/openmm-runner.py +++ b/bin/openmm-runner.py @@ -4,8 +4,17 @@ from openmm.unit import * import sys from sys import stdout +from pdbfixer import PDBFixer -pdb = PDBFile(sys.argv[1]) +#pdb = PDBFile(sys.argv[1]) +pdb = PDBFixer(sys.argv[1]) +pdb.findMissingResidues() +pdb.findNonstandardResidues() +pdb.replaceNonstandardResidues() +pdb.removeHeterogens(True) +pdb.findMissingAtoms() +pdb.addMissingAtoms() +pdb.addMissingHydrogens(7.0) forcefield = ForceField('amber14-all.xml', 'amber14/tip3pfb.xml') modeller = Modeller(pdb.topology, pdb.positions) #modeller.deleteWater()