[AMBER-Developers] question about MC barostat

From: Adrian Roitberg <roitberg.ufl.edu>
Date: Tue, 21 Mar 2017 16:52:54 -0400

Hi

In the barostats.F90 code, both in sander and pmemd, there is term that
uses the number of molecules in the box as part of the MC delta H.

Can anyone explain why we are using the # of molecules and not the # of
atoms ?

Thanks 



-- 
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Tue Mar 21 2017 - 14:00:02 PDT
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