The experimental value of the compressibility of n-alkanes, DMS, and 1-alcohols can be found in following reference document. <br><br><a href="http://www.rsc.org/publishing/journals/CP/article.asp?doi=b206425a">http://www.rsc.org/publishing/journals/CP/article.asp?doi=b206425a</a><br>
<br><br><div class="gmail_quote">On Tue, Oct 13, 2009 at 4:08 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="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="im"><br>
<br>
Pan Wu wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hello everyone,<br>
Is there any advantage of using NPT ensemble over NVT? Seems people doing simulation with gromacs like to use NPT (for protein + solvent system). However, for NPT, there is one parameter "compressibility" which is tricky to choose; for NVT, it is so simple.<br>
Can anyone give me some suggestion or explanation on this part?<br>
</blockquote>
<br></div>
Background reading on statistical mechanics would help :) Basically, the ensemble you choose must represent some conditions, either constant volume or constant pressure.<br>
<br>
Perhaps you can get some more useful advice about compressibility if you describe your system. For aqueous systems (as the manual advises), the compressibility of water is sufficient. For other media, compressibility data can be found in a number of sources, i.e. The Handbook of Chemistry and Physics.<br>
<br>
-Justin<br>
<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="im">
Thank you very much in advance!<br>
<br>
Sincerely<br>
Pan Wu<br>
<br>
<br></div>
------------------------------------------------------------------------<div class="im"><br>
<br>
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<br>
-- <br>
========================================<br>
<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<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.vt.edu/Pages/Personal/justin</a><br>
<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Yongchul "Greg" Chung<br>Graduate Student<br>Dept. of Chemical Engineering, Case Western Reserve University<br>