smirnoff

Classes

AngleHyperparameters

Fields

AngleSMIRKS

Fields

BaseSMIRKSHyperparameters

A data class to track how the target will effect the target parameters and the prior values/ starting values.

BaseSMIRKSParameter

This schema identifies new smirks patterns and the corresponding atoms they should be applied to.

BondHyperparameters

Fields

BondSMIRKS

Fields

ImproperTorsionHyperparameters

Fields

ImproperTorsionSMIRKS

Fields

ProperTorsionHyperparameters

Fields

ProperTorsionSMIRKS

Fields

VdWHyperparameters

Fields

VdWSMIRKS

Fields

Functions

get_smirnoff_parameter

A helper function to get the SMIRNOFFParameter class from the parameter type.

validate_smirks

Make sure the supplied smirks has the correct number of tagged atoms.