[AMBER] Amino Acid Residues in QM/MM Simulation

From: Nisler, Collin R. <nisler.1.buckeyemail.osu.edu>
Date: Tue, 24 May 2016 02:25:23 +0000

Hello, I had a question regarding the modeling of amino acids in a QM/MM simulation. If I am including, say, the carbonyl (last two carbons and oxygens) of a glutamate residue in the QM portion, would this add -1 to the charge of the QM system? So if I had, say, four such glutamates and a calcium total in the QM region, would the total charge be -2? Thanks very much.

Collin Nisler
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Received on Mon May 23 2016 - 19:30:02 PDT
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