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From Martin Hediger <ma....@bluewin.ch>
Subject question RMSD
Date Fri, 28 Oct 2011 13:27:19 GMT
Dear List
I'm new in the OO-user list and looking forward to good discussions.

My first question would be how to calculate the RMSD of a data set.
Here is a data set:

exp	comp1	comp2
5.60	6.54	 6.35
4.80	-0.35	 4.45
6.79	6.52	 6.22
         RMSD1    RMSD2

So I require the value for RMSD1, which should be possible to compute by 
RMSD(exp, comp1) = sqrt[ sum_i ( x_{i,exp} - x_{i,comp1} )^2 / 3 ]

How do I implement this pairwise difference?

Kind regards and thank you for your answer
Martin

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