Hi all
As all we known, CHARMM mainly calculates the van der Waals and electrostatic effects when calculates binding energies with implicit solvent model, so it is difficult to calculate the contributions of some other energy like the energy of hydrogen bonds. 
We can often read about it in some articles that authors use GROMACS or AMBER for molecular dynamics simulations, and then calculate binding energies using MM-PBSA, most of which include a figture of the energy contribution of each residues to illustrate which amino acids are more important. In the Discovery Studio software, although we can calculate the average binding energy of a trajectory and the binding energy of each conformation through an additional protocol "Binding free energy - single trajectory". However it does not provide the energy contribution information of each amino acid residue. How can we obtain this energy contribution value?