[gmx-users] g_energy to compute free energy difference

yren yren at home.ipe.ac.cn
Wed Jun 25 08:57:56 CEST 2008

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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