jax_md_mod.custom_energy.periodic_dihedral

jax_md_mod.custom_energy.periodic_dihedral#

periodic_dihedral(displacement_or_metric, dihedral_idxs, phase_angle, force_constant, multiplicity)[source]#

Peridoc dihedral angle interaction.

https://manual.gromacs.org/documentation/2019/reference-manual/functions/bonded-interactions.html

Parameters:

  • displacement_or_metric (Union[Callable[[Array, Array], Array], Callable[[Array, Array], float]]) – Displacement function

  • dihedral_idxs (Array) – Indices of particles (i, j, k, l) building the dihedrals

  • phase_angle (Array) – Dihedral phase angle in degrees.

  • force_constant (Array) – Force constant

  • multiplicity ([<class 'float'>, <class 'jax.Array'>]) – Dihedral multiplicity

Returns:

Peridoc dihedral potential energy function.

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