pydantic model openff.interchange.plugins.SMIRNOFFCollection[source]

Bases: Collection, ABC

Base class for handlers storing potentials produced by SMIRNOFF force fields.

  • is_plugin (bool)

field is_plugin: bool = False
modify_openmm_forces(*args, **kwargs)[source]

Optionally modify, create, or delete forces. Currently only available to plugins.

abstract classmethod allowed_parameter_handlers()[source]

Return a list of allowed types of ParameterHandler classes.

abstract classmethod supported_parameters()[source]

Return a list of parameter attributes supported by this handler.

classmethod potential_parameters()[source]

Return a subset of supported_parameters that are meant to be included in potentials.

classmethod check_supported_parameters(parameter_handler: ParameterHandler)[source]

Verify that a parameter handler is in an allowed list of handlers.

classmethod check_openmm_requirements(combine_nonbonded_forces: bool) None[source]

Run through a list of assertions about what is compatible when exporting this to OpenMM.

store_matches(parameter_handler: ParameterHandler, topology: Topology) None[source]

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

store_potentials(parameter_handler: TP)[source]

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

classmethod create(parameter_handler: TP, topology: Topology) T[source]

Create a SMIRNOFFCOllection from toolkit data.