[gmx-users] entropy calculation

Justin Lemkul jalemkul at vt.edu
Tue Jul 16 13:08:54 CEST 2013

On 7/16/13 4:30 AM, pooja_gupta at nccs.res.in wrote:
> Hi gmx users
> I took a natural protein fold and unfolded with simulated annealing
> molecular dynamics (SAMD). Now I have folded and unfolded structure. I
> want to calculate statistically entropy difference of the two system.
> Can we do with gromacs???
> what is the correct protocol ??

g_anaeig allows for the calculation of entropy based on the quasiharmonic approach.



Justin A. Lemkul, Ph.D.
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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