MD simulation analysis TSD Journal
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Most of the base data was calculated according to the tutorial with a slightly modified version of scripts by Hemochromatosis. These are TODO.
Averages were calculated with R's "summary" function on grep-truncated xvg files.
At first the .xvg files were parsed into the following format:
ID Psi Phi Aa 1HMP:chain0:Pro5 -92.926842 12.941312 Proline 1HMP:chain0:Gly6 65.796807 -162.229709 Glycine 1HMP:chain0:Val7 -81.132082 121.413022 General
Plots for comparing B-Factor based on all atoms and only C-alpha atoms were created with plotBFactors.pml.
The p-value was computed with the script statTD.pl.