jax_md_mod.custom_energy.harmonic_angle

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jax_md_mod.custom_energy.harmonic_angle#

harmonic_angle(displacement_or_metric, angle_idxs, eq_mean=None, eq_variance=None, kbt=None, th0=None, kth=None)[source]#

Harmonic Angle interaction.

The variance of the angle is used to determine the force constant. 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

  • angle_idxs (Array) – Indices of particles (i, j, k)

  • eq_mean (Array) – Equilibrium angle in degrees

  • eq_variance (Array) – Angle Variance

  • kbt ([<class 'float'>, <class 'jax.Array'>]) – kbT

Returns:

Harmonic angle potential energy function.

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