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

Bases: _SMIRNOFFNonbondedHandler

A handler which stores any electrostatic parameters applied to a topology.

This handler is responsible for grouping together

  • global settings for the electrostatic interactions such as the cutoff distance and the intramolecular scale factors.

  • partial charges which have been assigned by a ToolkitAM1BCC, LibraryCharges, or a ChargeIncrementModel parameter handler.

  • charge corrections applied by a SMIRNOFFChargeIncrementHandler.

rather than having each in their own handler.

field type: Literal['Electrostatics'] = 'Electrostatics'
field expression: Literal['coul'] = 'coul'
field periodic_potential: Literal['Ewald3D-ConductingBoundary', 'cutoff', 'no-cutoff'] = 'Ewald3D-ConductingBoundary'
field nonperiodic_potential: Literal['Coulomb', 'cutoff', 'no-cutoff'] = 'Coulomb'
field exception_potential: Literal['Coulomb'] = 'Coulomb'
classmethod allowed_parameter_handlers()[source]

Return a list of allowed types of ParameterHandler classes.

classmethod supported_parameters()[source]

Return a list of supported parameter attribute names.

property charges: Dict[Union[TopologyKey, VirtualSiteKey], Quantity]

Get the total partial charge on each atom, excluding virtual sites.

property charges_with_virtual_sites: Dict[Union[TopologyKey, VirtualSiteKey], Quantity]

Get the total partial charge on each atom, including virtual sites.

get_charges(include_virtual_sites=False) Dict[Union[TopologyKey, VirtualSiteKey], Quantity][source]

Get the total partial charge on each atom or particle.

classmethod parameter_handler_precedence() List[str][source]

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

store_matches(parameter_handler: Union[ElectrostaticsHandlerType, List[ElectrostaticsHandlerType]], topology: Topology, charge_from_molecules=None, allow_nonintegral_charges: bool = False) None[source]

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

store_potentials(parameter_handler: Union[ElectrostaticsHandlerType, List[ElectrostaticsHandlerType]]) None[source]

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