[gmx-users] No Energy Conservation in NVE simulation of liquid mixtures

[Berk Hess]

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: 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.
> 
> Cheers,
> 
> Tsjerk
> 
> 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.
> >
> >
> >
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> 
> 
> 
> -- 
> Tsjerk A. Wassenaar, Ph.D.
> 
> post-doctoral researcher
> Molecular Dynamics Group
> Groningen Institute for Biomolecular Research and Biotechnology
> University of Groningen
> The Netherlands
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