Good morning, dear community,

I have a question regarding the analysis of contact statistics in COSMOtherm for two molecules (in a 50:50 ratio). When conducting this analysis, I consider all conformations of the molecules. Upon obtaining the results, I observe three key aspects:

1. Contact probability of molecule X with molecule Y: I interpret the highest value as indicating the highest probability of contact.
2. Chemical potential: I understand that a more negative value corresponds to a higher probability of contact.
3. Total energy in the mixture: Again, a more negative value signifies a higher probability of contact.

In some analyses I've conducted, all three values align, indicating the highest probability of contact. However, there are instances where this is not the case. What criteria should I consider before analyzing the different geometry configurations I obtain?

Thank you very much.

Alexander