[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
> 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
> 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?
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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