[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
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?


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