Hi,
A cursory look at your output files shows that the first equilibration step is under NVT conditions, and the second uses the Monte Carlo barostat (barostat = 2) which does not report pressures (see: http://archive.ambermd.org/201602/0087.html), unlike the rest of your equilibration steps which use the Berendsen barostat.
This would explain the lack of pressure output on those two steps.
Best regards,
Irfan Alibay
PhD Student
The University of Manchester, UK
________________________________________
From: Ramin Salimi [ramin.salimi01.utrgv.edu]
Sent: Thursday, June 01, 2017 3:36 PM
To: AMBER Mailing List
Subject: Re: [AMBER] High pressure fluctuation in isothermal-isobaric ensemble
Hi Daniel
Thanks so much for the reply.
what about the other question that shows the pressure equal to zero for the first two equilibration steps?
Regards
Ramin
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Received on Thu Jun 01 2017 - 11:30:02 PDT
