Proceed by setting qmcharge=1
By setting the QM charge, one is effectively telling the QM program how many (integer) electrons there are in the QM region. You are not supposed to type the net MM charge of the QM region – sander can calculate this on its own. Sander will check to see if there is a discrepancy between the QM charge and the region's net MM charge. The underlying MM charges of the QM atoms will be removed, and any discrepancy will be redistributed to MM atoms in the MM region.
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Received on Fri May 31 2024 - 07:00:03 PDT
