[gmx-users] Re: grompp for minimization: note & warning

Justin Lemkul jalemkul at vt.edu
Tue Sep 17 11:40:23 CEST 2013

On 9/17/13 5:03 AM, shahab shariati wrote:
> Dear Justin
> I used newer version of gromacs (4.6.1), but my problem was not solved.

You're still working with outdated software.  Please follow my suggestion of 
trying 4.6.3.  The larger issue, in the end, is the unphysical configuration of 
the drug in the membrane.  Independent of Gromacs version, that setup will 
always fail.



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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