[gmx-users] "The sum of the two largest charge group radii is larger than rlist"
jalemkul at vt.edu
Tue Oct 13 15:20:48 CEST 2015
On 10/13/15 9:05 AM, Shima ebrahimi wrote:
> I didn't have any problem when I had used grompp to creat md.tpr in
> Gromacs 5 and this happened with older version. Did my system have a
> problem? Also when I changed the rlist in Gromacs 4.5.3, the error was
This probably just means you have molecules split across PBC in the input
structure. It was a new check introduced somewhere along the way, which happens
often when you're trying to use ancient software (4.5.3 is VERY outdated at this
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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