Hey :) Errm, you subtract the overall linear momentum. That affects the kinetic energy, decreasing it, doesn't it?
Tsjerk On Mon, Jun 14, 2010 at 10:59 AM, Berk Hess <g...@hotmail.com> wrote: > Hi, > > Why not? > > Berk > >> Date: Mon, 14 Jun 2010 08:19:30 +0200 >> Subject: Re: [gmx-users] No Energy Conservation in NVE simulation of >> liquid mixtures >> From: tsje...@gmail.com >> To: gmx-users@gromacs.org >> >> 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 > > ________________________________ > New Windows 7: Find the right PC for you. 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
