diff --git a/dpdata/amber/sqm.py b/dpdata/amber/sqm.py index f569ebe4b..86a84e1d9 100644 --- a/dpdata/amber/sqm.py +++ b/dpdata/amber/sqm.py @@ -65,7 +65,7 @@ def parse_sqm_out(fname): data['coords'] = np.array([coords]) energies = np.array(energies) - forces = np.array([forces], dtype=np.float32) * kcal2ev + forces = -np.array([forces], dtype=np.float64) * kcal2ev if len(forces) > 0: data['energies'] = energies data['forces'] = forces