[gmx-users] Position Restrained of ions

[Justin Lemkul]

On 9/3/13 8:14 AM, Steven Neumann wrote:
> Dear Gmx Users,
>
> i wish I could restrain some ions in my system (NA). I tried to include it
> in ions.itp:
>
> [ moleculetype ]
> ; molname    nrexcl
> NA        1
>
> #ifdef POSRES_NA
> [ position_restraints ]
> ; atom  type      fx      fy      fz
>       1     1  1000  1000  1000
> #endif
>
> But it does not work. Would you advise please?
>

Please define what "does not work" means.

-Justin

-- 
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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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