compute_chi2(traj, periodic=True, opt=True)¶
Calculate the chi2 torsions of a trajectory. chi2 is the second side chain torsion angle formed between the corresponding 4 atoms over the CB-CG axis.
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.
- indicesnp.ndarray, shape=(n_chi, 4)
The indices of the atoms involved in each of the chi dihedral angles
- anglesnp.ndarray, shape=(n_frames, n_chi)
The value of the dihedral angle for each of the angles in each of the frames.