Hi, To clarify, that issue was unrelated to RF. Multiple time stepping in the group scheme needed fixing, and was fixed. However, it was removed before version 2016, as a precursor to removing the group scheme. Moreover, even before that, you can't compare results with GROMOS MTS if its implementation is still the same irreversible one that we corrected before GROMACS 4.5 to a Trotter style one (modulo bug 1400).
Mark On Thu, 1 Sep 2016 20:58 Justin Lemkul <[email protected]> wrote: > > > 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. > > http://www.gromacs.org/About_Gromacs/Release_Notes/Versions_5.0.x > > -Justin > > -- > ================================================== > > 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 > > [email protected] | (410) 706-7441 > http://mackerell.umaryland.edu/~jalemkul > > ================================================== > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to [email protected]. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
