<p>Hi Lin,</p>
<p>Not really surprising that water, even SPC, evaporates at 498K and 1 bar, right? (Assuming you performed the simulation at 1 bar). The expansion of the system with NVT seems unlikely, as the volume is fixed. If it really expands, you have pressure coupling turned on, and should double check your mdp file.</p>
<p>To keep your water liquid, you can perform the simulation under NVT conditions, or you can use pressure coupling with a (very) high pressure.</p>
<p>Cheers,</p>
<p>Tsjerk</p>
<p><blockquote type="cite">On Nov 2, 2010 5:07 AM, "Chih-Ying Lin" <<a href="mailto:chihying2008@gmail.com">chihying2008@gmail.com</a>> wrote:<br><br><br><div><br></div><div>Hi </div><div><span style="font-family:arial, sans-serif;font-size:13px;border-collapse:collapse;white-space:pre-wrap">At high temperature 498 K, the protein is cooked.</span></div>
<div><font face="arial, sans-serif"><span style="border-collapse:collapse;white-space:pre-wrap">For NVT, the volume of the system is much expanded.</span></font></div>
<div><font face="arial, sans-serif"><span style="border-collapse:collapse;white-space:pre-wrap">For NPT, the water evaporated.</span></font></div>
<div><font face="arial, sans-serif"><span style="border-collapse:collapse;white-space:pre-wrap"><br>
</span></font></div><div><font face="arial, sans-serif"><span style="border-collapse:collapse;white-space:pre-wrap"><br>
</span></font></div><div><font face="arial, sans-serif"><span style="border-collapse:collapse;white-space:pre-wrap">How do people simulate the condition under high temperature, 498K?</span></font></div>
<div><font face="arial, sans-serif"><span style="border-collapse:collapse;white-space:pre-wrap"><br>
</span></font></div><div><font face="arial, sans-serif"><span style="border-collapse:collapse;white-space:pre-wrap">THank you</span></font></div>
<div><font face="arial, sans-serif"><span style="border-collapse:collapse;white-space:pre-wrap">Lin</span></font></div><font color="#888888">
<div><font face="arial, sans-serif"><span style="border-collapse:collapse;white-space:pre-wrap"><br>
</span></font></div><div><font face="arial, sans-serif"><span style="border-collapse:collapse;white-space:pre-wrap"><br>
</span></font></div>
</font><br>--<br>
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