mdtraj.compute_inertia_tensor

mdtraj.compute_inertia_tensor(traj)

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

trajTrajectory

Trajectory to compute inertia tensor of.

Returns

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

Inertia tensors for each frame.