Hi Godwin, I noticed you're removing center of mass motion, which you shouldn't for NVE.
Cheers, Tsjerk On Mon, Jun 14, 2010 at 4:09 AM, Godwin Kanu <bigg...@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-us...@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-requ...@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@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-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
