> >> 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?
> >
>
> Brian, could you a specific example of why you think this is the case?
> I don't understand
In the next release of Analysis I intend to have the NOE sum (default) and
minimum distance, which will be useful for NOE clashes and logical
ambiguity. These will be the available options for the constraint table
(and if I have time, the structure viewer).
I hasten to add that the presence of NOE mean was only legacy from some
old code. As Igor discovered, there was a "/n" hanging about. I agree with
Eiso and Brian's notion that it didn't have much meaning.
Given that I've plumbed in two methods I can now easily add any other
method that people find useful...
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)
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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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