pygromos.files.forcefield.openff package

Submodules

pygromos.files.forcefield.openff.openff module

class pygromos.files.forcefield.openff.openff.OpenFF(name: str = 'openff', path_to_files: Optional[str] = None, auto_import: bool = True, verbose: bool = False)

Bases: pygromos.files.forcefield._generic_force_field._generic_force_field

auto_import_ff()

convert()

convertAngles()

convertBonds()

convertImproper()

convertResname()

convertTosions()

convertVdW()

convert_other_stuff()

createVdWexclusionList()

create_cnf(mol: str, in_cnf: Optional[pygromos.files.coord.cnf.Cnf] = None, **kwargs) → pygromos.files.coord.cnf.Cnf

create_top(mol: str, in_top: Optional[pygromos.files.topology.top.Top] = None, **kwargs) → pygromos.files.topology.top.Top

Module contents