NEEMP:Reports: Difference between revisions

Revision as of 15:39, 23 June 2016

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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-All the graphs displayed in '''NEEMP''''s article have been generated employing two python scripts, ''nut-report.py'' and ''nut.plot.py''.
+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''':
+<br style="clear:both" />
+[[File:chg_stats.png | thumb | 900px | center | '''''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)]].