NEEMP:Reports: Difference between revisions

Revision as of 09:44, 29 June 2016

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).

SCRIPT BASIC USAGE: ./nut-report.py chg-stats-out-file

**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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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).

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 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 <code>--chg-stats-out</code> (see [[NEEMP:Examples#Example 8 - Quality validation | example]] or [[NEEMP:Modes#Quality validation | quality validation]] for details).
 '''''<u>SCRIPT BASIC USAGE:</u>''''' ''./nut-report.py chg-stats-out-file''