[gmx-users] v-rescale fatal error
jalemkul at vt.edu
Fri Oct 10 13:39:08 CEST 2014
On 10/10/14 7:36 AM, Kester Wong wrote:
> Hi Mark,
> I think it was due to the charged groups in my temp. coupling setting; I had
> the H3O cation(s) and Cl anion(s) grouped separately:
> tc-grps = GRA SOL H3O Cl-
> ; Time constant (ps) and reference temperature (K)
> tau-t = 0.5 0.5 0.5 0.5
> ref-t = 300 300 300 300
> Calculations run fine once I grouped the ions together, or water+ions.
You shouldn't couple ions separately from the solvent; that's just not stable.
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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