ParaMol.Force_field subpackage

ParaMol Force_field subpackage.

Contains modules related to the ParaMol representation of a force field.

The param_keys used for each force group in ParaMol are as follows:

  • ‘HarmonicBondForce’

    • ‘bond_eq’ : bond equilibrium value

    • ‘bond_k’ : bond force constant

  • ‘HarmonicAngleForce’

    • ‘angle_eq’ : angle equilibrium value

    • ‘angle_k’ : angle force constant

  • ‘PeriodicTorsionForce’

    • ‘torsion_periodicity’ : torsion periodicity

    • ‘torsion_phase’ : torsion phase

    • ‘torsion_k’ : torsion barrier height

  • ‘NonbondedForce’

    • ‘charge’ : Coulomb charge

    • ‘lj_eps’ : Lennard-Jones 12-6 epsilon (depth of the potential well)

    • ‘lj_sigma’ : Lennard-Jones 12-6 sigma (finite distance at which the inter-particle potential is zero)

    • ‘scee’ : 1-4 electrostatic scaling factor

    • ‘scnb’ : 1-4 Lennard-Jones scaling factor