Ok Thanks.<br><br><div class="gmail_quote">On Tue, Oct 18, 2011 at 4:41 PM, Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div><div></div><div class="h5"><br>
<br>
Kavyashree M wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hello,<br>
<br>
Thank you. I got the point but I have a doubt,<br>
"equilibrate under NPT until the pressure and<br>
temperature are stable, then switch to NVT to<br>
eliminate the boiling issue", how exactly it will<br>
eliminate the boiling issue if we dont use higher<br>
pressure while equlibrating? (as you said that<br>
it is difficult to simulate at high pressure due to<br>
stability reasons.)<br>
<br>
</blockquote>
<br></div></div>
You should equilibrate under whatever the necessary conditions are, be it high pressure or not. Once the desired parameters have been achieved, then switch to NVT. Since the box is invariant in NVT, you don't have to worry about anything expanding.<br>
<br>
Please continue to search in the literature for finer methodology points. I'm certain these issues have been addressed in greater detail elsewhere.<br><font color="#888888">
<br>
-Justin</font><div><div></div><div class="h5"><br>
<br>
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==============================<u></u>==========<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> | (540) 231-9080<br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.<u></u>vt.edu/Pages/Personal/justin</a><br>
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