[gmx-users] "The sum of the two largest charge group radii is larger than rlist"

Justin Lemkul jalemkul at vt.edu
Tue Oct 13 14:04:17 CEST 2015

On 10/13/15 8:01 AM, Shima ebrahimi wrote:
> Dear users,
> I want to calculate binding free energy with g_mmpbsa in Gromacs 4.5 but
> my trajectory has been run with Gromacs 5. So I should have new md.tpr
> compatible with old version. When I use grompp I get this error "The sum
> of the two largest charge group radii (14.107612) is larger than rlist
> (1.200000)".I have checked my trajectory related to the new version and
> there was no problem. Could anyone help me?




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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