mdtraj.compute_center_of_mass¶
- mdtraj.compute_center_of_mass(traj, select=None)[source]¶
Compute the center of mass for each frame.
- Parameters:
traj (Trajectory) – Trajectory to compute center of mass for
select (str, optional, default=all) – a mdtraj.Topology selection string that defines the set of atoms of which to calculate the center of mass, the default is all atoms
- Returns:
com – Coordinates of the center of mass for each frame
- Return type:
np.ndarray, shape=(n_frames, 3)