[ENH]: Decomp option to show only ligand-receptor interactions

[wrmartin]

In which tool?

gmx_MMPBSA

New Feature

It would be nice to be able to suppress the ligand-ligand and receptor-receptor interactions displayed in the decomposition when done pairwise. I'm trying to generate a residue interaction network (single protein) where my edges are the interaction energies. My system has significant conformational change so using the "within" option leaves out useful interactions, but doing "all" does take forever to generate the data. Even for a 30 residue protein with ligand nearly 1000 interactions are displayed, and as you note in the documentation most of these interactions are inconsequential. Chunking the receptor is a workaround, but this option may be useful for others.

Of course, I don't know if it would actually save any time not having to generate the intraligand and intrareceptor interactions to print.

Description

No response

Relevance

low

Difficulty to implement

low