mdtraj.compute_inertia_tensor

mdtraj.compute_inertia_tensor(traj)[source]

Compute the inertia tensor of a trajectory.

For each frame,

\[I_{ab} = sum_{i_atoms} [m_i * (r_i^2 * d_{ab} - r_{ia} * r_{ib})]\]
Parameters:

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

Returns:

I_ab – Inertia tensors for each frame.

Return type:

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