[gmx-users] Does thole polarization work?

Denny Frost dsfrost at cableone.net
Wed Jul 4 01:36:51 CEST 2012


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



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