pygromos.files.forcefield.serenityff package

Subpackages

• pygromos.files.forcefield.serenityff.serenityff_data package
  • Module contents

Submodules

pygromos.files.forcefield.serenityff.serenityff module

class pygromos.files.forcefield.serenityff.serenityff.SerenityFF(name: str = 'serenity', 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_serenityff_nonBonded(C12_input={'C': 0.0, 'H': 0.0}, partial_charges={})

create_top(mol: str, in_top: Optional[pygromos.files.topology.top.Top] = None, C12_input={'C': 0.0, 'H': 0.0}, partial_charges={})

get_LJ_parameters() → dict

read_pattern(C6orC12: str = 'C6')

Module contents