[gmx-users] Free solvation, problems with g_bar

Justin Lemkul jalemkul at vt.edu
Mon Nov 9 02:38:31 CET 2015

On 11/8/15 8:35 PM, Mishelle Oña wrote:
>   Hi everybody!I am calculating the energy of solvation of a polimer (polilactic acid.) I have a simulation of 40 000 frames and I am taking random frames of the simulation to aply the free energy tutorial of gromacs. When I perform the g_bar tool this message:WARNING: Some of these results violate the Second Law of Thermodynamics appears at the end. Do you have any idea of what is wrong? or any advice about this problem?

As I already told you several days ago, an alchemical transformation on a 
polymer is unlikely to converge or give sensible results.  You shouldn't 
approach your problem in this way.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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