[gmx-users] Problem in NVT equilibration

Justin Lemkul jalemkul at vt.edu
Mon Jun 9 14:04:28 CEST 2014

On 6/9/14, 7:56 AM, Balasubramanian Suriyanarayanan wrote:
> Sir, Thanks for your reply.
> I really works. But the next error message was "Group SOL_CL not found in
> indexfile.
> Maybe you have non-default goups in your .mdp file, while not using the
> '-n' option of grompp.
> In that case use the '-n' option"
>   But I have really used "-n" option.

Clearly you haven't created the group SOL_CL.  Simply providing an index file is 
not a magic solution; all the groups you use must actually be present in that 
index file.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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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