[gmx-users] Warning:Some of these results violate the Second Law of Thermodynamics
samimishu at hotmail.com
Sun Nov 8 19:31:25 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 messageWARNING: 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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