openforcefield.utils.structure.generateProteinStructure(proteinpdb, protein_forcefield='amber99sbildn.xml', solvent_forcefield='tip3p.xml')[source]

Given an OpenMM PDBFile, create the OpenMM System of the protein using OpenMM’s ForceField and then generate the parametrized ParmEd Structure of the protein.

proteinpdb : object,

Loaded PDBFile object of the protein.

protein_forcefield : xml file, default=’amber99sbildn.xml’

Forcefield parameters for protein

solvent_forcefield : xml file, default=’tip3p.xml’

Forcefield parameters for solvent

solv_structure : parmed.structure.Structure

The parameterized Structure of the protein with solvent molecules. (No ligand).