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Hi,<br><br>Why not?<br><br>Berk<br><br>> Date: Mon, 14 Jun 2010 08:19:30 +0200<br>> Subject: Re: [gmx-users] No Energy Conservation in NVE simulation of liquid mixtures<br>> From: tsjerkw@gmail.com<br>> To: gmx-users@gromacs.org<br>> <br>> Hi Godwin,<br>> <br>> I noticed you're removing center of mass motion, which you shouldn't for NVE.<br>> <br>> Cheers,<br>> <br>> Tsjerk<br>> <br>> On Mon, Jun 14, 2010 at 4:09 AM, Godwin Kanu <biggugo@live.com> wrote:<br>> ><br>> > Hi GMX Users,<br>> ><br>> > I am having difficulties getting gromacs to conserve energy (I experience a<br>> > directional drift) when I do an NVE simulation of mixtures (i tried both<br>> > THF/water and water/methanol). But when I do simulation of a pure liquid it<br>> > works great. I have tried tinkering with a lot of stuff including the<br>> > electrostatic interaction and making sure the combination rules for<br>> > non-bonded interactions work as it is supposed to. I usually start with an<br>> > NVT simulation to equilibriate it at the temperature I'm interested in<br>> > before removing the temperature bath to do an equilibration run in<br>> > the microcanonical ensemble. I have attached some of my input files for you<br>> > to examine. I'm using GROMACS version 4.0.5 parallel.<br>> > Thanks<br>> ><br>> > Godwin.<br>> ><br>> ><br>> ><br>> > ________________________________<br>> > Hotmail has tools for the New Busy. Search, chat and e-mail from your inbox.<br>> > Learn more.<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>> <br>> <br>> <br>> -- <br>> Tsjerk A. Wassenaar, Ph.D.<br>> <br>> post-doctoral researcher<br>> Molecular Dynamics Group<br>> Groningen Institute for Biomolecular Research and Biotechnology<br>> University of Groningen<br>> The Netherlands<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 />New Windows 7: Find the right PC for you. <a href='http://windows.microsoft.com/shop' target='_new'>Learn more.</a></body>
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