pygromos.files.forcefield.gromos package

Submodules

pygromos.files.forcefield.gromos.gromosff module

class pygromos.files.forcefield.gromos.gromosff.GromosFF(name: str = 'gromos', 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()

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

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

Module contents