SMIRNOFFCollection
- pydantic model openff.interchange.plugins.SMIRNOFFCollection[source]
Bases:
Collection,ABCBase class for handlers storing potentials produced by SMIRNOFF force fields.
- 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].