[gmx-users] LIE method

Justin Lemkul 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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