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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
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