Energy decomposition for protein-protein complexes

[nikpekbook]

I need to make the energy decomposition for my protein-protein complex. I previously calculated delta G using pb parameters for Charmm force filed. Would it be enough to use the following options in order to get average delta G contributions of each residue in the complex to the total delta g? :

idecomp=1,
dec_verbose=1,
print_res="all"

Would it be possible to extract the average per residue contribitions in order to use them as B-factors for visualization in the PyMol (may be some scripts exist for these purposes)?

[mariosergi...@gmail.com]

Yes, you can calculate the decomposition, but you may want to constrain the selected residues. Using "all" produces a lot of information, almost all of which is irrelevant.
The keyword `within distance` allows you to select any residue within that distance between both proteins. This should be sufficient to select the residues contributing to the interaction and several others that do not contribute, but much less than with `all`.
Yes, you can, using gmx_MMPBSA_ana. Please, check this section https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/analyzer/#per-residue-decomposition, https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/analyzer/#2-datacorrelation-panel, and carefull review the system selection panel https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/analyzer/#1-system-selection-window