openff.interchange.components.smirnoff.SMIRNOFFvdWHandler

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

Bases: _SMIRNOFFNonbondedHandler

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

Fields

expression (Literal['4*epsilon*((sigma/r)**12-(sigma/r)**6)'])
method (Literal['cutoff', 'pme', 'no-cutoff'])
mixing_rule (Literal['lorentz-berthelot'])
switch_width (openff.interchange.types.FloatQuantity)
type (Literal['vdW'])

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'] = 'lorentz-berthelot': The mixing rule (combination rule) used in computing pairwise vdW interactions

field switch_width: 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: 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.