Hello,
I'm trying to calculate the energy binding between a protein and a ligand with GROMACS. I found this tutorial to help me and to understand how to do it: http://www.gromacs.org/@api/deki/files/262/=gromacs-free-energy-tutorial.pdf
The problem I have is once I finished the tutorial and open the xvg file with excel I have a lot of column and I don't see which one correspond to the energy binding. Also in the tutorial it's write I should get a free energy difference of -20.6. But as I created 6 different lambda and so 6 different xvg files I don't understand if it's the difference between two precise lambda? Or an average of the difference between each of them or even something else? I don't know if there is something better to calculate the energy binding as this tutorial is quit old now so if anyone could help be with this I would be really grateful.
Best
Antoine
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