[gmx-users] No such moleculetype for ZN

[Justin Lemkul]

On 6/4/14, 12:48 PM, elham tazikeh wrote:
> Dear Justin
> Thanks for your answer.
> Based on your answer, I will add following lines to ions.itp file in opls
> force field:
>
> [ moleculetype ];
> molname    nrexcl
> ZN                   1
>   [ atoms ];
> id    at type    res nr     residu name    at name  cg nr    charge   mass
>
>              1    Zn2+         1                ZN               ZN
> 1           2     65.37000
>
> Is my manner true?!
>

Well, there's one way to find out...

I don't have Zn parameters in my version of OPLS-AA; have you added them yourself?

-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

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