[AMBER] E(QM), E(MM), and E(QM/MM) components of the potential energy in sander output

From: Dmitry Nilov <nilovdm.gmail.com>
Date: Fri, 22 Oct 2010 16:27:48 +0400

Dear Amber community!
I'm new in QM/MM calculations so it is hard to me to interpret the
output of hybrid simulation.
According to QM/MM concept, the hybrid potential is E = E(QM) + E(MM)
+ E(QM/MM).
In sander output, there are EPtot and PM3ESCF (when using PM3)
components, but I don't quite understand how they relate to E(QM),
E(MM), and E(QM/MM).
Cold you be so kind to help! 

-- 
Dmitry Nilov,
Lomonosov Moscow State University
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Received on Fri Oct 22 2010 - 05:30:05 PDT
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