[gmx-users] g_energy to compute free energy difference
yren at home.ipe.ac.cn
Wed Jun 25 08:57:56 CEST 2008
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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