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

Tsjerk Wassenaar tsjerkw at gmail.com
Mon Jun 14 08:19:30 CEST 2010

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.
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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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