[gmx-users] binding delta G, H and S for ion-protein

[Andrew Bostick]

Dear groamcs users


I want to calculate binding delta G.

I know g_lie tool is used to calculate delta G for protein-ligand or
enzyme-drug binding.

Can I use g_lie tool o calculate delta G for binding some ions to one
protein molecule?


Generally, which toolS of gromacs are appropriate for delta G, delta S and
delta H for binding some ions to one protein molecule?


Any help will highly appreciated