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I have a bunch of different configurations of a single molecule under some sort of enviromental conditions. They are not of course the same configuration because of fluctations.

I have another bunch of different configurations of the same molecule under different or the same conditions (this is unknown). How would I tell if they are under the same conditions or not?

This seems like a very general statistical question that I am sure some one has dealt with before in some form. Does any one know? I need some good search words to google and get started...

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Distributions of torsions and properties such as energy should be similar if either the conditions are the same, or the differences in the conditions don't have much impact.


Rick Venable
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What I was thinking was more of looking at the individual types of configurations by some sort of clustering algorithm. So for instance, if 50% of the configurations belong to cluster A and 50% of the configurations belong to cluster B for both of the "different" conditions then the conditions are not different.

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There is torsion-aware clustering code in CORREL; the clusters will, of course, depend on the underlying distributions. For smaller molecules, comparing the actual distributions may be better.

Re-evaluating the energy of both sets in a consistent way should also be performed; significant differences in the distributions would mean they are not equivalent.


Rick Venable
computational chemist


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