Remove padded MM forces.

chemle · Nov 23, 2023 · cd6a998 · cd6a998
1 parent d05d011
commit cd6a998
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/emle/emle.py b/emle/emle.py
@@ -1577,7 +1577,7 @@ def _sire_callback(self, atomic_numbers, charges_mm, xyz_qm, xyz_mm):
         return (
             E_tot.item() * HARTREE_TO_KJ_MOL,
             (-grad_qm * HARTREE_TO_KJ_MOL * NANOMETER_TO_BOHR).tolist(),
-            (-grad_mm * HARTREE_TO_KJ_MOL * NANOMETER_TO_BOHR).tolist(),
+            (-grad_mm[:num_mm_atoms] * HARTREE_TO_KJ_MOL * NANOMETER_TO_BOHR).tolist(),
         )
 
     def _get_E(self, charges_mm, xyz_qm_bohr, xyz_mm_bohr, s, chi):