[gmx-users] free energy of system

[sarah k]

Dear all,

I'm interested in calculating the Gibbs free energy of some systems. I
have several questions in this regard:

1- The g_energy command gives some values in kJ/mol for total energy
and enthalpy. Does the reported total energy include entropy effects?
(The calculated total energy and enthalpy were not equal for the
systems I had simulated.) Is the unit really kJ/mol?
2- Is it possible to perform md simulation as usual (like in the
drug-enzyme tutorial) and run the g_bar command to get the dG results?
3- How can I get the md_$LAMBDA.mdp file? Or which lines should be
added to the common md.mdp files?

Best regards,
Sarah Keshavarz