Dear users, As the Gromacs manual mentioned, "g_energy" cauld calculate the free energy difference with an ideal gas state. After a simulation of protein in water with GMX3.3.1, I have tried the following commands to compute deltaG. 1. g_energy -f md.edr -fee -fetemp 300 -o energy1.xvg 2. g_energy -f md.edr -o energy2.xvg After the command line, I choose the item "potential". However, I have got idential xvg files with no info of deltaG. Could anyone tell how to carry out the deltaG computations? Many many thanks to you guys.
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