BespokeFit documentation

openff-bespokefit

openff.bespokefit.schema.smirnoff.ProperTorsionSMIRKS

model openff.bespokefit.schema.smirnoff.ProperTorsionSMIRKS

Bases: BaseSMIRKSParameter

Fields

• attributes (Set[Literal['k', 'k1_bondorder', 'periodicity', 'phase', 'idivf', 'k1', 'k1_bondorder1', 'k1_bondorder2', 'periodicity1', 'phase1', 'idivf1', 'k2', 'k2_bondorder1', 'k2_bondorder2', 'periodicity2', 'phase2', 'idivf2', 'k3', 'k3_bondorder1', 'k3_bondorder2', 'periodicity3', 'phase3', 'idivf3', 'k4', 'k4_bondorder1', 'k4_bondorder2', 'periodicity4', 'phase4', 'idivf4', 'k5', 'k5_bondorder1', 'k5_bondorder2', 'periodicity5', 'phase5', 'idivf5', 'k6', 'k6_bondorder1', 'k6_bondorder2', 'periodicity6', 'phase6', 'idivf6']])

• type (Literal['ProperTorsions'])

field type: Literal['ProperTorsions'] = 'ProperTorsions'

field attributes: Set[Literal['k', 'k1_bondorder', 'periodicity', 'phase', 'idivf', 'k1', 'k1_bondorder1', 'k1_bondorder2', 'periodicity1', 'phase1', 'idivf1', 'k2', 'k2_bondorder1', 'k2_bondorder2', 'periodicity2', 'phase2', 'idivf2', 'k3', 'k3_bondorder1', 'k3_bondorder2', 'periodicity3', 'phase3', 'idivf3', 'k4', 'k4_bondorder1', 'k4_bondorder2', 'periodicity4', 'phase4', 'idivf4', 'k5', 'k5_bondorder1', 'k5_bondorder2', 'periodicity5', 'phase5', 'idivf5', 'k6', 'k6_bondorder1', 'k6_bondorder2', 'periodicity6', 'phase6', 'idivf6']] [Required]

The attributes of the parameter which should be optimized.

classmethod from_smirnoff(parameter: ProperTorsionType) → ProperTorsionSMIRKS