[gmx-users] Re: Data Analysis

Justin A. Lemkul jalemkul at vt.edu
Fri Apr 20 13:35:42 CEST 2012

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

> 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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list