NEEMP:Reports

All the graphs in NEEMP's article showing the correlation between reference charges and EEM charges, have been generated employing two python scripts, nut-report.py and nut.plot.py. The required input file must contain the charge statistics as shown in figure 6 and can be obtained running NEEMP in quality validation mode with the option --chg-stats-out (see here for details).

Figure 6: Close-up from charge statistics file. Along with statistics for each molecule, ab-initio charges (3rd column), EEM charges (4th column) and their difference (5th column) are also printed out.

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To generate the graphs the scripts must be called in the simple following way:

First:

• ./nut-report.py charge-stat-file

Then:

• ./nut-plot.py set01-data.csv colorful 5

• ./nut-plot.py set01-data.csv blackwhite 5

• ./nut-plot.py set01-data.csv colorfulbig 5

• ./nut-plot.py set01-data.csv colorful-zoomed 5

• ./nut-plot.py set01-data.csv blackwhite-zoomed 5

• ./nut-plot.py set01-data.csv colorfulbig-zoomed 5

Figure 7 and 8 demonstrate as the correlation graphs include both all atom and individual atomic types dependency.

Figure 7: All atom correlation graph between QM charges (x axis) and EEM charges (y axis).	Figure 8: Correlation graph between QM charges (x axis) and EEM charges (y axis) for O1 atomic type (oxygen with just single bonds).