NEEMP:Reports

Along with NEEMP we provide an handy python script to generate charge correlation graphs and quality assay reports, namely nut-report.py. To run the above-mentioned script, python and R packages must be installed in the system. Figure 5 displays the required input file in which for each atom the difference between the reference QM charge and the EEM charge is calculated. Such a file can be obtained running NEEMP in quality validation mode with the option --chg-stats-out (see example or quality validation for details).

Figure 5: 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

Figure 6 and 7 demonstrate as the correlation graphs include both all atom and individual atomic types dependency.

Figure 6: All atom correlation graph between QM charges (x axis) and EEM charges (y axis).	Figure 7: Correlation graph between QM charges (x axis) and EEM charges (y axis) for O1 atomic type (oxygen with just single bonds).