moleculekit.dihedral module

moleculekit.dihedral.dihedralAngle(pos, box=None)

Calculates a dihedral angle.

Parameters

  • pos (np.ndarray) – An array of 4x3 size where each row are the coordinates of an atom defining the dihedral angle

  • box (np.ndarray) – The size of the periodic box

Returns

angle – The angle in radians

Return type

float