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 -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
