jax_md_mod.custom_quantity.dihedral_displacement

jax_md_mod.custom_quantity.dihedral_displacement#

dihedral_displacement(positions, displacement_fn, dihedral_idxs, degrees=True)[source]#

Computes the dihedral angle for all quadruple of atoms given in idxs.

Parameters:

  • positions – Positions of atoms in box

  • displacement_fn – Displacement function

  • dihedral_idxs – (n, 4) array defining IDs of quadruple particles

  • degrees – If False, returns angles in rads. If True, returns angles in degrees.

Returns:

An array (n,) of the dihedral angles.

Contents