[gmx-users] Problems with g_bar

Mishelle Oña samimishu at hotmail.com
Sun Nov 8 19:33:55 CET 2015

 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?
 Thanks a lot Mishelle


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