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

Justin Lemkul 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
> repeated

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often when you're trying to use ancient software (4.5.3 is VERY outdated at this 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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