diff --git a/rmsd/calculate_rmsd.py b/rmsd/calculate_rmsd.py index 6eecc43..35f04b5 100644 --- a/rmsd/calculate_rmsd.py +++ b/rmsd/calculate_rmsd.py @@ -1073,7 +1073,7 @@ def reorder_inertia_hungarian( q_coord = np.array(q_coord, copy=True) p_coord -= get_cm(p_atoms, p_coord) - q_coord -= get_cm(q_atoms, p_coord) + q_coord -= get_cm(q_atoms, q_coord) # Calculate inertia vectors for both structures inertia_p = get_inertia_tensor(p_atoms, p_coord)