[gmx-users] Reaction Field approach with GROMACS
mark.j.abraham at gmail.com
Thu Sep 1 21:35:21 CEST 2016
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).
On Thu, 1 Sep 2016 20:58 Justin Lemkul <jalemkul at vt.edu> 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.
> 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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