[gmx-users] Free energy between residues

[Steven Neumann]

Dear Gmx Users,

I want to obtain the free energy difference between the pair of
residues in my protein chain with respect to thheir distance. Would
combinbation:

1) g_dist - distances between two groups during the simulation time

2) g_energy -fee (DelatG - with energy groups I am interested in
stated in mdp file)

give me those values?

Or I should use PMF - umbrella sampling with the bias (harmonic)
potential introduced?

Thank you,

Steven