Force_field.force_field_term module¶

Description¶

The ParaMol.Force_field.force_field_term.FFTerm class is the ParaMol representation of a force field term, e.g. a bond, angle, torsion or Couloumb term.
A ParaMol.Force_field.force_field_term.FFTerm can contain several parameters. For example, if its force_group is “HarmonicBondForce” it should contain a parameter with key “bond_k” that corresponds to the bond force constant and a parameter with key “bond_eq” that corresponds to the bond equilibrium value. These keys are stored as param_key attributes in the correspondent ParaMol.Force_field.force_field_term_parameter.Parameter instance.

class ParaMol.Force_field.force_field_term.FFTerm(force_group, idx, atoms, symmetry_group='X')¶

Bases: object

ParaMol representation of a force field term.

Parameters

force_group (str) – Name of the force group as given by OpenMM.
idx (int) – Index of the force field term within a given force group in OpenMM..
atoms (list) – Atoms involved in the force field term.
symmetry_group (str) – Symmetry group of the force field term.

Variables

force_group (str) – Name of the force group as given by OpenMM.
idx (int) – Index of the force group.
atoms (list) – Atoms involved in the force field term:
symmetry_group (str) – Symmetry group of the force field term.
parameters (dict) – Dictionary that contains the mapping between param_key and ParaMol.Force_field.force_field_term_parameter.Parameter.

add_parameter(symmetry_group, optimize, param_key, value)¶

Method that adds a ParaMol.Force_field.force_field_term_parameter.Parameter with key param_key to the parameters dictionary.

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 (int/float) – Value of the parameter

Returns

parameters (dict) – Dictionary containing the current mapping between param_key and ParaMol.Force_field.force_field_term_parameter.Parameter.