Force_field.force_field_term_parameter module

Description

  • The ParaMol.Force_field.force_field_term_parameter.Parameter class is the ParaMol representation of a force field term parameter, e.g., a force constant or an equilibrium value.

  • A ParaMol.Force_field.force_field_term_parameter.Parameter instance has param_key and force_group attributes that define what is the force field term to which this parameter belongs and what is the role of the parameter in the force field term.

  • The attribute optimize determines whether or not this parameters is optimizable.

  • The symmetry_group attribute enables to make this parameter equivalent to others in symmetry-constrained optimizations.

class ParaMol.Force_field.force_field_term_parameter.Parameter(symmetry_group, optimize, param_key, value, ff_term=None)

Bases: object

ParaMol representation of a force field parameter.

Parameters

  • symmetry_group (str) – Symmetry group of the force field term.

  • optimize (bool) – Flags that signals whether or not this is an optimizable parameters.

  • param_key (str) – Key of the parameter.

  • value (float/int) – Value of the parameter.

  • ff_term (ParaMol.Force_field.force_field_term.FFTerm) – Force field term to which this parameter original belongs

Variables

  • symmetry_group (str) – Symmetry group of the force field term.

  • optimize (bool) – Flags that signals whether or not this is an optimizable parameters.

  • param_key (str) – Key of the parameter.

  • value (float/int) – Value of the parameter.

  • multiplicity – Multiplicity of the parameter, i.e., how many parameters with the same symmetry_group exist and param_key exist. Only relevant for symmetry-constrained optimizations.

  • ff_term (ParaMol.Force_field.force_field_term.FFTerm) – Force field term to which this parameter original belongs