I have two polymer molecules with benzene rings as a part of them. I would like to understand how the interactions between them influences the solvability of the polymer in a non-aqeous solvent. I understand that it's termed under pi-stacking. Is it just about the distances between the two rings? If so, should I just calculate the distance between the centres of the two rings at different time instants?
Can someone explain how to qualitatively and quantitatively understand pi-pi stacking using GROMACS or any other tools?