<p>Hi Nilesh,</p>
<p>You don't state the size of your system and the length of your simulations, which are highly relevant in relation to your observations. In any case, you should consider that your simulation is but a single sample, drawn from a distribution of possible paths, and it is probably quite reasonable to find it off by a few bar if the simulation is short and/or the system size is small.</p>
<p>Hope it helps,</p>
<p>Tsjerk</p>
<p><blockquote type="cite">On May 13, 2011 3:07 PM, "Justin A. Lemkul" <<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>> wrote:<br><br><p><font color="#500050">
Nilesh Dhumal wrote:
>
> Hello,
>
> I am using NPT simulation for water - spce model (opls-aa forc...</font></p>
Probably the system is not yet equilibrated.<p><font color="#500050">
>
> For NVT simulatin I get the value around average pressure 710.685 bar.
>
> I am running the si...</font></p>
Because the box is fixed. It cannot respond to internal forces in your system. Pressure values during NVT don't mean much.<br>
<br>
-Justin<p><font color="#500050">
> I am using gromacs version 4.0.7.
>
> Thanks
>
> Nilesh
>
--
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========================================<br>
<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
MILES-IGERT Trainee<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | <a href="tel:%28540%29%20231-9080" value="+15402319080" target="_blank">(540) 231-9080</a><br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>
<br>
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