[gmx-users] Does thole polarization work?

David van der Spoel spoel at xray.bmc.uu.se
Wed Jul 4 08:07:58 CEST 2012

On 2012-07-04 01:36, Denny Frost wrote:
> Gromacs Users,
> I am interested in implementing a thole polarization scheme in my
> simulations of ionic liquids.  However, the gromacs 4.5 manual does
> not give much information on this feature beyond a brief mentioning.
> An example of the implementation can be found in the mailing list at
> http://lists.gromacs.org/pipermail/gmx-developers/2006-March/001571.html
> but the authors note that they had not yet reproduced literature data.
>   Igor Leontyev wrote in later that he had evidence that problem was
> due to a bug in parallelization
> (http://lists.gromacs.org/pipermail/gmx-developers/2009-January/002966.html).
>   This was back in version 3.3.
> So what I want to know is - does thole polarization work in gromacs
> 4.5?  If so, is there some information on its implementation beyond
> what the manual gives?
> Denny
Please try it for a simple compound in the gas phase and report back 
(off-list) to me.

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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