Re: [AMBER] Problem with barostat during the production stage (membrane simulation)

From: David A Case <david.case.rutgers.edu>
Date: Wed, 17 Jul 2019 12:18:03 -0400

On Wed, Jul 17, 2019, Maria Bzwka 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 - 09:30:04 PDT
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