[gmx-users] LIE method
jalemkul at vt.edu
Sat May 31 21:12:58 CEST 2014
On 5/31/14, 5:40 AM, Mahboobeh Eslami wrote:
> dear justin
> I sincerely thank you for your good adviceI have done all the steps that you've said.
> if I use α=0.181 and β=0.5 , the free energy calculation results will be very different from the experimental values But if i use α=0.5 and β=1.043 (According for results Aqvist et al 1994, 1998) , the results will close to the experimental values.
> What suggestions do you have for the α,β and γ parameters?
Whatever you can justify based on robust, published protocols. AFAIK values for
those fitting parameters are somewhat system-dependent.
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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