From e1c0bdf157bd8f7b850a60469277ccd6e27431b1 Mon Sep 17 00:00:00 2001 From: WHOIM1205 Date: Tue, 17 Mar 2026 15:22:16 -0700 Subject: [PATCH] Fix missing negative sign in Grimme D1/D2 dispersion energy Signed-off-by: WHOIM1205 --- ffprime/utils/potentials.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/ffprime/utils/potentials.py b/ffprime/utils/potentials.py index 14ccb10..a89531d 100644 --- a/ffprime/utils/potentials.py +++ b/ffprime/utils/potentials.py @@ -559,7 +559,7 @@ def compute_d1_grimme_dispersion_interaction( ).flatten() ) # distance unit in bohr - d_ener = c6_mean / ((r12 * angstrom) ** 6) + d_ener = -c6_mean / ((r12 * angstrom) ** 6) # make arrays of reference R0 for atoms in each fragment r0a = np.array([ref_r0[n] for n in atnum_a]) r0b = np.array([ref_r0[n] for n in atnum_b]) @@ -669,7 +669,7 @@ def compute_d2_grimme_dispersion_interaction( ).flatten() ) ** 0.5 # distance unit in bohr - d_ener = c6_mean / ((r12 * angstrom) ** 6) + d_ener = -c6_mean / ((r12 * angstrom) ** 6) # make arrays of reference R0 for atoms in each fragment r0a = np.array([ref_r0[n] for n in atnum_a]) r0b = np.array([ref_r0[n] for n in atnum_b])