mdtraj.compute_gyration_tensor

mdtraj.compute_gyration_tensor(traj)

Compute the gyration tensor of a trajectory.

For every frame,

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

Trajectory to compute gyration tensor of.

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

Gyration tensors for each frame.

References

1

https://isg.nist.gov/deepzoomweb/measurement3Ddata_help#shape-metrics-formulas