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. nut-report.py requires as input a file containing the charge statistics as shown in figure:

Figure 8: Close-up from stats 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. NB: this type of output file can be obtained via params mode as well (see below)

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