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From Martin Hediger <ma....@bluewin.ch>
Subject Re: question RMSD
Date Fri, 28 Oct 2011 15:10:12 GMT
Thanks Rob, great suggestion.



Am 28.10.11 15:35, schrieb Rob Weir:
> 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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