[gmx-users] No Energy Conservation in NVE simulation of liquid mixtures
gmx3 at hotmail.com
Mon Jun 14 10:59:41 CEST 2010
> Date: Mon, 14 Jun 2010 08:19:30 +0200
> Subject: Re: [gmx-users] No Energy Conservation in NVE simulation of liquid mixtures
> From: tsjerkw at gmail.com
> To: gmx-users at gromacs.org
> Hi Godwin,
> I noticed you're removing center of mass motion, which you shouldn't for NVE.
> On Mon, Jun 14, 2010 at 4:09 AM, Godwin Kanu <biggugo at live.com> wrote:
> > Hi GMX Users,
> > I am having difficulties getting gromacs to conserve energy (I experience a
> > directional drift) when I do an NVE simulation of mixtures (i tried both
> > THF/water and water/methanol). But when I do simulation of a pure liquid it
> > works great. I have tried tinkering with a lot of stuff including the
> > electrostatic interaction and making sure the combination rules for
> > non-bonded interactions work as it is supposed to. I usually start with an
> > NVT simulation to equilibriate it at the temperature I'm interested in
> > before removing the temperature bath to do an equilibration run in
> > the microcanonical ensemble. I have attached some of my input files for you
> > to examine. I'm using GROMACS version 4.0.5 parallel.
> > Thanks
> > Godwin.
> > ________________________________
> > Hotmail has tools for the New Busy. Search, chat and e-mail from your inbox.
> > Learn more.
> > --
> > gmx-users mailing list gmx-users at gromacs.org
> > http://lists.gromacs.org/mailman/listinfo/gmx-users
> > Please search the archive at http://www.gromacs.org/search before posting!
> > Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-users-request at gromacs.org.
> > Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> Tsjerk A. Wassenaar, Ph.D.
> post-doctoral researcher
> Molecular Dynamics Group
> Groningen Institute for Biomolecular Research and Biotechnology
> University of Groningen
> The Netherlands
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
New Windows 7: Find the right PC for you. Learn more.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users