From cd6a9984f86c842d1285b1769ba2a44975a1da44 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Thu, 23 Nov 2023 15:54:26 +0000 Subject: [PATCH] Remove padded MM forces. --- emle/emle.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/emle/emle.py b/emle/emle.py index 583f18d..797661b 100644 --- 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):