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.
[email protected] http://folding.bmc.uu.se
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