<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><br></div>I am not sure somebody gave you an answer ...<div><br></div><div>the first intense and probably very narrow pick is very</div><div>likely due to the intramolecular OH distance. It should be </div><div>around 0.1 nm, isn't it? </div><div><br></div><div><div><div>On Jan 1, 2010, at 3:53 AM, Lum Nforbi wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><br><br> <div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">Lum Nforbi</b> <span dir="ltr"><<a href="mailto:lumngwegia@gmail.com">lumngwegia@gmail.com</a>></span><br>Date: Thu, Dec 31, 2009 at 12:33 PM<br> Subject: What could be wrong with rdf plot?<br>To: <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><br><br>Dear all,<br><br> I am currently analyzing a system of 2000 molecules of TIP3P water on which I performed a NPT simulation. The plot for g(OO) looks very good but for some reason unknown to me, on the g(OH) plot there is an intense peak coming before the normal peaks that are characteristic of a g(OH) plot. Could someone tell me what is going on? I have attached the graphs for gOO and gOH for viewing.<br> Also, I have still not been able to figure out how to calculate the Cp of my system and I have been struggling with this for over a month now. g_energy for my system gives a wrong Cv (~12). Can someone explain to me or give me hints on how to calculate the Cp of an NPT simulation of TIP3P water, please?<br> <br>Have a wonderful New Year 2010 and Decade (2010-2019)!<br><br>Thank you,<br><font color="#888888">Lum <br> <br></font></div><br> <span><RDF_OWHW1HW2_0_8000PS></span>-- <br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://lists.gromacs.org/mailman/listinfo/gmx-users">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>Please search the archive at http://www.gromacs.org/search before posting!<br>Please don't post (un)subscribe requests to the list. Use the <br>www interface or send it to gmx-users-request@gromacs.org.<br>Can't post? Read http://www.gromacs.org/mailing_lists/users.php</blockquote></div><br></div></body></html>