mdtraj.compute_psi¶
-
mdtraj.
compute_psi
(traj, periodic=True, opt=True)¶ Calculate the psi torsions of a trajectory.
- Parameters
- trajTrajectory
Trajectory for which you want dihedrals.
- periodicbool, 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.
- optbool, default=True
Use an optimized native library to calculate angles.
- Returns
- indicesnp.ndarray, shape=(n_psi, 4)
The indices of the atoms involved in each of the psi dihedral angles
- anglesnp.ndarray, shape=(n_frames, n_psi)
The value of the dihedral angle for each of the angles in each of the frames.