Hello,
I’m performing a QM/MM calculation on a protein model, in which
some of the amino acids are neutralised for my purpose. The problem is that
I’m unable to assign the Amber94 charges for the additionally added atoms,
(oxygen and hydrogen of OH of acidic end). How can I get those charges? I
searched literature but end up with unfruitful result....
Appreciate all comments...
--
Rinsha. C H
Research Scholar
Theoretical and Computational Chemistry Lab
Department of Chemistry
NIT Calicut
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Received on Fri Apr 13 2018 - 22:00:02 PDT
