[gmx-users] Reaction Field approach with GROMACS
jalemkul at vt.edu
Thu Sep 1 20:58:27 CEST 2016
On 9/1/16 2:38 PM, ABEL Stephane 175950 wrote:
> Hi All,
> I have a question about the reaction field approach used by GROMACS. I have seen that in earlier version (V.4.6.X andn 4.5.3) there was a bug with the Reaction Field approach (http://redmine.gromacs.org/issues/1400). It is corrected in the GROMACS version than 5.0 or in lastest version one (e.g. 2016)? Can I use safely this approach to compare my results with those obtained with the GROMOS program?
It was fixed in 5.0, so that version and anything newer is fine.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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