<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Pressure and volume are very slowly converging thermodynamic variables; it might very well be that your system hasn't converged yet. <div>You should, however, see progression towards some average volume when you plot the volume as a function of time with g_energy. <div><br></div><div>Sander<br><div><br></div><div><br><div><div><div>On Mar 21, 2010, at 16:54 , Wu Rongqin wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">
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<!-- Converted from text/plain format --><p><font size="2">Dear all,<br>
I performed NVT md to my system and found that T is ok. However, from there I continued to NPT and found that after 100ps, the veraged Pressure is -4.0 bar, far away from 1 bar I set.<br>
Is this because 100ps is not enough for pressure coupling as the starting box is too larger?<br>
How to solve this problem then?<br>
<br>
Regards<br>
<br>
R Q Wu<br>
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