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From Rob Weir <robw...@apache.org>
Subject Re: question RMSD
Date Fri, 28 Oct 2011 13:35:50 GMT
On Fri, Oct 28, 2011 at 9:27 AM, Martin Hediger <ma.hed@bluewin.ch> wrote:
> 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?
>

Could you add columns to calculate the difference of exp-comp1 and
exp-comp2, and then do STDEVP() on each of the difference columns?

-Rob

> Kind regards and thank you for your answer
> Martin
>
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