[gmx-users] No such moleculetype for ZN
jalemkul at vt.edu
Wed Jun 4 19:22:55 CEST 2014
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 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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