I don't really understand the question about ptraj.
for histograms, if the exchange was successful then formally you can
put the potential energy into BOTH histogram sets. If not successful,
put it in the old temperature.
On Thu, Apr 7, 2011 at 12:50 PM, Jorgen Simonsen <jorgen589.gmail.com> wrote:
> Hi
>
> >From the rem.log file from a REMD simulation I would like to get the
> potential energy from at the different temperatures so should one use
> the new temperature or the old one to make a histogram to evaluate the
> potential energy distribution - will ptraj be able to substrate those?
>
> Thanks,
>
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Received on Thu Apr 07 2011 - 10:00:09 PDT
