[AMBER] QM/MM periodic boundary conditions in Amber

From: Ivan Ufimtsev <ufimtsev.stanford.edu>
Date: Mon, 11 Jun 2012 13:00:17 -0700

Hi All,

How does Amber treat QM/MM MD with periodic boundary conditions?
Specifically, who is the QM system replicated and its contribution
included into the total energy? I'll appreciate if you point me to the
literature
Thanks!
-Ivan

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Received on Mon Jun 11 2012 - 13:30:03 PDT