mdtraj.compute_gyration_tensor

mdtraj.compute_gyration_tensor(traj)[source]

Compute the gyration tensor of a trajectory.

For every frame,

\[S_{xy} = sum_{i_atoms} r^{i}_x r^{i}_y\]
Parameters:

traj (Trajectory) – Trajectory to compute gyration tensor of.

Returns:

S_xy – Gyration tensors for each frame.

Return type:

np.ndarray, shape=(traj.n_frames, 3, 3), dtype=float64

References