[gmx-users] Re: average pressure too high

[Vitaly Chaban]

>
> On Sun, Dec 26, 2010 at 12:28 AM, sreelakshmi ramesh <
> sree.lakshmi at research.iiit.ac.in> wrote:
>
>> Dear users,
>>                  I did nvt equil and after that npt equilbriation and i am
>> using parinello rahman as the barostat but the prob is even after 200 ps of
>> equil the avg pressure is 1.5 bar .can anybody hepl me out with the
>> issue.Any suggestions please.
>>
>> sree.


I believe pressure is something that one should not perceive very
seriously if he/she wants to succeed with MD simulations...  :-)



Dr. Vitaly V. Chaban               |  skype: vvchaban
Department of Chemistry       |  email: v.chaban at rochester.edu
University of Rochester          |  email: vvchaban at gmail.com
Rochester, NY 14627-0216    |  email: chaban at univer.kharkov.ua
United States of America        |  chem.rochester.edu/~prezhdo_group