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The matrix considered_ABH(n,n,n) allocation used in the HB scaled bond energy was unnecessarily large. I introduced a mapping from the atom index to the hb index for AB atoms and H atoms separately. Since this is done in the initialization of the force field, the new variables need to be part of the topology as well.

@Thomas3R Thomas3R requested a review from Albkat March 14, 2024 15:06
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Thanks for sharing! LGTM.

@Albkat Albkat merged commit 8e9a8ea into grimme-lab:main Mar 21, 2024
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2 participants