mdtraj.compute_omega

mdtraj.compute_omega(traj, periodic=True, opt=True)[source]

Calculate the omega torsions of a trajectory.

Parameters:
  • traj (Trajectory) – Trajectory for which you want dihedrals.

  • periodic (bool, default=True) – If periodic is True and the trajectory contains unitcell information, we will treat dihedrals that cross periodic images using the minimum image convention.

  • opt (bool, default=True) – Use an optimized native library to calculate angles.

Returns:

  • indices (np.ndarray, shape=(n_omega, 4)) – The indices of the atoms involved in each of the omega dihedral angles

  • angles (np.ndarray, shape=(n_frames, n_omega)) – The value of the dihedral angle for each of the angles in each of the frames.