[gmx-users] Free Energy Landscape: Protein-Ligand System

Justin Lemkul jalemkul at vt.edu
Sun May 25 16:34:40 CEST 2014

On 5/25/14, 4:40 AM, Jacob Babinec wrote:
> Hi GMX users,
> In order to calculate the free energy of a protein-ligand system, do you have to assign different lambda states?

The lambda values supplied in .mdp files are indicators of the extent to which a 
transformation has occurred, i.e. for calculating DeltaG of some process.



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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