Re: [gmx-users] how to fix error: Some of these results violate the Second Law of Thermodynamics

Hello, you'll need to check if you are properly sampling the different states in your simulations,  which should be possible by analyzing the histograms you can get from gmx bar -oh Otherwise you'll need to check if your simulation parameters are realistic, as the program warns you :)

[gmx-users] how to fix error: Some of these results violate the Second Law of Thermodynamics

Dear Gromacs users I am doing free energy calculation of a ligand with protein. When I do gmx bar it gives me the following error:- Temperature: 298.15 K Detailed results in kT (see help for explanation): lam_A lam_B DG +/- s_A +/- s_B +/- stdev +/- 0 1