How to use bsse in QM/MM?
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Guest -
6:40:46 PM PST - Mon, Jan 9th 2012
Re
I have put ligand and a residue's side chain into the QM region, I want to calculate the delta E between the ligand and this residue. As in QM, the calculation method is deltaEab=Eab-Ea-Eb+BSSE. So I want to use this method in QM/MM simulation.