> On Mar 21, 2017, at 4:52 PM, Adrian Roitberg <roitberg.ufl.edu> wrote:
>
> 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 ?
Because scaling is done by molecule, not atoms. That is, molecules are translated rigidly.
Mdgx does atomic scaling, but there's more complexity there in satisfying constraints.
All the best,
Jason
>
> 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 - 15:00:03 PDT
