[gmx-users] Genion error
jalemkul at vt.edu
Thu Oct 24 16:23:53 CEST 2013
On 10/24/13 10:21 AM, felipe vasquez wrote:
> I chose group 0 (System), but I also tried others like 1 (Protein) or 2
> (Protein+H) with the same result.
You don't want to embed ions into your protein or haphazardly into the system.
You'll start deleting random segments of molecules, or the command will simply
fail. You need to be replacing solvent molecules (usually water). Please
consult some basic tutorial material; such selections are always covered.
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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