openforcefield.utils.structure.mergeStructure¶

openforcefield.utils.structure.mergeStructure(proteinStructure, molStructure)[source]¶

Combines the parametrized ParmEd structures of the protein and ligand to create the Structure for the protein:ligand complex, while retaining the SMIRNOFF parameters on the ligand. Preserves positions and box vectors. (Not as easily achieved using native OpenMM tools).

Parameters:	proteinStructure : parmed.structure.Structure The parametrized structure of the protein. moleculeStructure : parmed.structure.Structure The parametrized structure of the ligand.
Returns:	structure : parmed.structure.Structure The parametrized structure of the protein:ligand complex.