[gmx-users] Re: Data Analysis

[lloyd riggs]

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.

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?

Grüess

Stephan Watkins
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