[gmx-users] v-rescale fatal error

[Justin Lemkul]

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

-- 
==================================================

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
http://mackerell.umaryland.edu/~jalemkul

==================================================