[gmx-users] OPLS force field issue....

Justin Lemkul jalemkul at vt.edu
Sat Jan 11 02:35:57 CET 2014

On 1/10/14, 2:20 PM, Sidath Wijesinghe wrote:
> Justin,
> i was able to  obtain the . top file for 3 uncharged monomers. then i used the
> grompp
> i got a fatal error as follows....
> Program grompp, VERSION 4.5.5
> Source code file: grompp.c, line: 175
> Fatal error:
> The largest charge group contains 207 atoms. The maximum is 32.
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> what could be the reason for this? do you think i have done some thing wrong?

Yes, the topology is wrong.  The error message is fairly explicit.  Read in the 
manual about what consists of a good charge group.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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