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Remove padded MM forces.
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lohedges committed Nov 23, 2023
1 parent d05d011 commit bd90fcc
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion emle/emle.py
Original file line number Diff line number Diff line change
Expand Up @@ -1576,7 +1576,7 @@ def _sire_callback(self, atomic_numbers, charges_mm, xyz_qm, xyz_mm):
# Return the energy and forces in OpenMM units.
return (
E_tot.item() * HARTREE_TO_KJ_MOL,
(-grad_qm * HARTREE_TO_KJ_MOL * NANOMETER_TO_BOHR).tolist(),
(-grad_qm[:num_mm_atoms] * HARTREE_TO_KJ_MOL * NANOMETER_TO_BOHR).tolist(),
(-grad_mm * HARTREE_TO_KJ_MOL * NANOMETER_TO_BOHR).tolist(),
)

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