openff.interchange.components.smirnoff.SMIRNOFFvdWHandler

pydantic model openff.interchange.components.smirnoff.SMIRNOFFvdWHandler[source]

Handler storing vdW potentials as produced by a SMIRNOFF force field.

Config

  • arbitrary_types_allowed: bool = True

  • json_encoders: dict = {<class ‘openff.units.units.Quantity’>: <function custom_quantity_encoder at 0x7fdff3466f70>}

  • json_loads: function = <function json_loader at 0x7fdff3459280>

  • validate_assignment: bool = True

Fields
field type: Literal['vdW'] = 'vdW'
field expression: Literal['4*epsilon*((sigma/r)**12-(sigma/r)**6)'] = '4*epsilon*((sigma/r)**12-(sigma/r)**6)'
field method: Literal['cutoff', 'pme', 'no-cutoff'] = 'cutoff'
field mixing_rule: Literal['lorentz-berthelot', 'geometric'] = 'lorentz-berthelot'

The mixing rule (combination rule) used in computing pairwise vdW interactions

field switch_width: openff.interchange.types.FloatQuantity = <Quantity(1.0, 'angstrom')>

The width over which the switching function is applied

classmethod allowed_parameter_handlers()[source]

Return a list of allowed types of ParameterHandler classes.

classmethod supported_parameters()[source]

Return a list of supported parameter attributes.

store_potentials(parameter_handler: openff.toolkit.typing.engines.smirnoff.parameters.vdWHandler) → None[source]

Populate self.potentials with key-val pairs of [TopologyKey, PotentialKey].

classmethod parameter_handler_precedence() → List[str][source]

Return the order in which parameter handlers take precedence when computing charges.