mdtraj.asphericity

mdtraj.asphericity(traj)

Compute the asphericity of a trajectory.

For each frame compute the principal moments then,

\[b = \]

rac{1}{2}(lambda_1^2 + lambda_2^2)

Parameters

trajTrajectory

Trajectory to compute gyration tensor of.

Returns

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

Asphericity of each frame of the trajectory.