Hi David,<br><br>I used to apply NPT to fix the density, how can I get the denisty using NVT?<br><br><div class="gmail_quote">On 20 April 2011 13:46, David van der Spoel <span dir="ltr"><<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div><div></div><div class="h5">On 2011-04-20 19.40, Juliette N. wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Hello,<br>
<br>
I am trying to obtain the density for my system that is exactly<br>
identical to experimental value but whatever pressure I apply density is<br>
still off by 3%.<br>
Is this issue common?<br>
--<br>
Thanks,<br>
Jennifer N.<br>
<br>
</blockquote></div></div>
Yes, force fields are not perfect.<br>
How about running NVT at the experimental density and measuring the pressure?<br>
<br>
-- <br>
David van der Spoel, Ph.D., Professor of Biology<br>
Dept. of Cell & Molec. Biol., Uppsala University.<br>
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.<br>
<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a> <a href="http://folding.bmc.uu.se" target="_blank">http://folding.bmc.uu.se</a><br><font color="#888888">
-- <br>
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</font></blockquote></div><br><br clear="all"><br>-- <br>Thanks,<br>Jennifer N.<br><br>