> > The problem with the r^-1/6 sum is that it does not correspond to any
> > distance. It is what the distance would have been if there had been only
> > one proton. That is the correct value to compare to the distance
> > constraint (which also does not correspond to any real distance in cases
> > with multiple assignment). But if I want to get an idea about what is
> > going on, it is nice to have at least the option of finding out how far
> > away things are in reality.
>
> Wouldn't the geometric mean be more appropriate/informative for this
> type of situation?
Agreed. I can readily add this in.
T.
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Dr Tim Stevens Email: [log in to unmask]
Department of Biochemistry [log in to unmask]
University of Cambridge Phone: +44 1223 766018 (office)
80 Tennis Court Road +44 7816 338275 (mobile)
Old Addenbrooke's Site +44 1223 364613 (home)
Cambridge CB2 1GA WWWeb: http://www.bio.cam.ac.uk/~tjs23
United Kingdom http://www.pantonia.co.uk
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