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<br><br>> Date: Tue, 9 Mar 2010 10:39:01 +0100<br>> From: erikm@xray.bmc.uu.se<br>> To: gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] rdf problem<br>> <br>> Antonia V. skrev:<br>> > Dear all,<br>> ><br>> > I am simulating a binary system of two non mixing components (5CB and <br>> > water using version 4-0-3; the whole equilibrated trajectory is about <br>> > 300ns).<br>> > I want to calculate the rdf of the centers of mass of 5CB using the <br>> > command<br>> > g_rdf -f traj300.xtc -rdf mol_com -o rdf_com_300.xvg -noxvgr.<br>> > The problem is that the rdf I am getting does not approach zero at <br>> > long distances. Is there a way to correct that?<br>> ><br>> > Thank you in advance for your help,<br>> > Antonia<br>> ><br>> > ------------------------------------------------------------------------<br>> > Hotmail: Trusted email with Microsoft’s powerful SPAM protection. Sign <br>> > up now. <https://signup.live.com/signup.aspx?id=60969><br>> <br>> But it should not, should it? The rdf normally approaches one for long <br>> distances.<br>><br><br><br> <br>Yes! Sorry, it was a typo. I meant that it doesn't approach one..<br><br><br><br>> -----------------------------------------------<br>> Erik Marklund, PhD student<br>> Laboratory of Molecular Biophysics,<br>> Dept. of Cell and Molecular Biology, Uppsala University.<br>> Husargatan 3, Box 596, 75124 Uppsala, Sweden<br>> phone: +46 18 471 4537 fax: +46 18 511 755<br>> erikm@xray.bmc.uu.se http://xray.bmc.uu.se/molbiophys<br>> <br>> -- <br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://lists.gromacs.org/mailman/listinfo/gmx-users<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<br> <br /><hr />Your E-mail and More On-the-Go. Get Windows Live Hotmail Free. <a href='https://signup.live.com/signup.aspx?id=60969' target='_new'>Sign up now.</a></body>
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