openff.bespokefit.schema.targets.AbInitioTargetSchema
- model openff.bespokefit.schema.targets.AbInitioTargetSchema[source]
Bases:
BaseTargetSchema
A model which stores information about an ab initio fitting target.
- field reference_data: Optional[Union[openff.bespokefit.schema.targets.LocalQCData[TorsionDriveResult], openff.bespokefit.schema.targets.BespokeQCData[Torsion1DTaskSpec], openff.qcsubmit.results.results.TorsionDriveResultCollection]] = None
The reference QC data (either existing or to be generated on the fly) to fit against.
- field calculation_specification: Optional[openff.bespokefit.schema.tasks.Torsion1DTaskSpec] = None
The specification for the reference torsion drive calculation, also acts as a provenance source.
- field attenuate_weights: bool = False
Whether to attenuate the weights as a function of energy.
- field energy_denominator: float = 1.0
The energy denominator in objective function contribution.
- field energy_cutoff: float = 10.0
The upper energy cutoff.
- field fit_energy: bool = True
Whether to fit to the energy.
- field fit_force: bool = False
Whether to fit to the force.