openff.interchange.components.smirnoff.SMIRNOFFElectrostaticsHandler
- pydantic model openff.interchange.components.smirnoff.SMIRNOFFElectrostaticsHandler[source]
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 aChargeIncrementModelparameter handler.charge corrections applied by a
SMIRNOFFChargeIncrementHandler.
rather than having each in their own handler.
- 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
- 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[openff.interchange.models.TopologyKey, openff.interchange.models.VirtualSiteKey], openff.units.units.Quantity]
Get the total partial charge on each atom, excluding virtual sites.
- property charges_with_virtual_sites: Dict[Union[openff.interchange.models.TopologyKey, openff.interchange.models.VirtualSiteKey], openff.units.units.Quantity]
Get the total partial charge on each atom, including virtual sites.
- get_charges(include_virtual_sites=False) Dict[Union[openff.interchange.models.TopologyKey, openff.interchange.models.VirtualSiteKey], openff.units.units.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.