[gmx-users] (no subject)
jalemkul at vt.edu
Sat May 31 21:11:50 CEST 2014
On 5/31/14, 2:12 AM, elham tazikeh wrote:
> Dear Users
> I simulated Zinc ion on human growth hormone protein by Gromacs 4.6
> and encountered with this message:
> there are not molculetype for Zn
> this sentence means I can not simulate this system on Gromacs 4.6 and have
> to install version 4.5 on my system or not?
The limitation is not Gromacs version, rather the chosen force field and whether
or not it supports Zn. Make sure that the [moleculetype] name is correct, as
well. Normally, ions (in ions.itp) are capitalized, e.g. ZN instead of Zn.
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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