Hi everyone,

I want to investigate self-aggregation for one kind of molecule through radial distribution function. However, from online help of Materials studio, I find that this analysis tool is suitable for sets containing atoms or centroids. I'm not sure whether this is also applicable for molecules.

I have tried to create a set for this kind of molecule and conducted RDF analysis for it. But the results I obtain is really strange. The peak value of g(r) is much larger than what I saw in other previous researches. I have shown some figures below. The first figure is my calculation setting in RDF analysis. The second one is my RDF result for one kind of molecule and the third one is another RDF result referred from an article. 

I'm wondering whether this high peak value is caused by my set definition. Is it correct to directly use sets containing molecules to carry out RDF analysis? Or is it necessary to create set containing all centroids of this kind of molecule in the whole system? How to find these centroids in Materials studio?

Any reply will be appreciated.