Thank you for the explanation, now I understand!
Maria
śr., 17 lip 2019 o 18:18 David A Case <david.case.rutgers.edu> napisał(a):
> On Wed, Jul 17, 2019, Maria Bzówka wrote:
> >
> >I wanted to use MC barostat during the production stage instead of
> >Berendsen which was used during the equilibration stages (I read that for
> >production the Berendsen barostat is not entirely correct since this
> >barostat does not produce the correct canonical distribution), but in my
> >production output files the pressure value is constantly 0.
>
> That is expected: the MC barostat does not ever compute the internal
> pressure, and so prints out "0.0" in that slot. It would be less
> confusing if it simply didn't print anything, but such a change would
> break lots of programs that parse mdout files.
>
> You can follow the volume fluctuations by printing the "VOLUME" entry as
> a function of time. (Or, what is equivalent, but maybe easer to
> understand, follow the "Density" values.)
>
> ...hope this helps...dac
>
>
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Received on Wed Jul 17 2019 - 10:00:06 PDT
