openff-interchange documentation

openff.interchange.components.smirnoff.SMIRNOFFProperTorsionHandler

pydantic model openff.interchange.components.smirnoff.SMIRNOFFProperTorsionHandler

Bases: SMIRNOFFPotentialHandler

Handler storing proper torsions potentials as produced by a SMIRNOFF force field.

Fields

• expression (Literal['k*(1+cos(periodicity*theta-phase))'])

• fractional_bond_order_interpolation (Literal['linear'])

• fractional_bond_order_method (Literal['AM1-Wiberg'])

• type (Literal['ProperTorsions'])

field type: Literal['ProperTorsions'] = 'ProperTorsions'

field expression: Literal['k*(1+cos(periodicity*theta-phase))'] = 'k*(1+cos(periodicity*theta-phase))'

field fractional_bond_order_method: Literal['AM1-Wiberg'] = 'AM1-Wiberg'

field fractional_bond_order_interpolation: Literal['linear'] = 'linear'

classmethod allowed_parameter_handlers()

Return a list of allowed types of ParameterHandler classes.

classmethod supported_parameters()

Return a list of supported parameter attribute names.

store_matches(parameter_handler: ProperTorsionHandler, topology: Topology) → None

Populate self.slot_map with key-val pairs of slots and unique potential identifiers.

store_potentials(parameter_handler: ProperTorsionHandler) → None

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