BespokeFit documentation

openff-bespokefit

openff.bespokefit.utilities.smirks.SMIRKSettings

model openff.bespokefit.utilities.smirks.SMIRKSettings

Bases: SchemaBase

Settings for the generation of SMIRKS patterns via the SMIRKSGenerator.

Fields

• expand_torsion_terms (bool)

• generate_bespoke_terms (bool)

field expand_torsion_terms: bool = True

If the number of k values for each torsion should be expanded beyond what is in the initial force field to introduce extra degrees of freedom during fitting.

field generate_bespoke_terms: bool = True

If we should generate bespoke smirks for the molecule or use existing general patterns.