mdtraj.asphericity

mdtraj.asphericity(traj)

Compute the asphericity of a trajectory.

For each frame compute the principal moments then,

\[b = \frac{1}{2}(\lambda_1^2 + \lambda_2^2)\]

Parameters:

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

Returns:

b – Asphericity of each frame of the trajectory.

Return type:

np.ndarray, shape=(traj.n_frames, 1), dtype=float64