[gmx-users] Re: grompp for minimization: note & warning
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You're still working with outdated software.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
Justin A. Lemkul, Ph.D.
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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