GROMACS version: 2023.3
GROMACS modification: No
I have a molecule with 3 functional groups which can interact with the target structure. Simply put, the structure is A-B-C where A and C are chemically equivalent functional groups while B is different.
The molecule can interact via any of the 3 functional groups involving one or more from amongst A, B and C so the possible scenarios are: only one functional group interacts (A, B or C), two groups interact simultaneously (AB, AC, BC) or all three groups interact simultaneously with the target structure.
Analysing the distance distribution of A, B and C individually using rdf analysis allows analysis of each of these groups individually. I was wondering if there is a way to look at if 1, 2 or 3 groups are interacting simultaneously?