[gmx-users] Re: Data Analysis

[Justin A. Lemkul]

lloyd riggs wrote:
> Dear All,
> 
> A question about data analysis.  When Generating raw .xvg files of energies I
> have found say 3-4 points out of 2000 (per run 11 total) is erroneous.
> 
> something like
> 
>> 20.43534
> 21.7657 22.212 -34.88 23.680
> 
> Something like that.
> 

Where are these data from, and how did you conclude that the offending point was
erroneous?

> Now is there a routine in handling these?  I found when integrating all 11 it
> makes several points error calculations double or triple at a single point.
> Is it proper to remove these when submitting something to generate the smooth
> curve, or are we supposed to include these?
> 

You can't just throw away data you don't like without a more rigorous 
statistical analysis.  You should investigate the source of the weird point(s) 
to see if they might, in fact, be legitimate or generated by an error somewhere.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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