NEEMP:Reports: Difference between revisions

Revision as of 16:08, 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. The required input file must contain the charge statistics as shown in figure and can be obtained running NEEMP in the calculation or quality validation mode with the option --chg-stats-out (see here for details) :

**Figure 8:** 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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-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''':
+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''''' and  can be obtained running '''NEEMP''' in the ''calculation'' or ''quality validation'' mode with the option <code>--chg-stats-out</code> (see [[NEEMP:Examples#Example 4 -Quality Validation | here]] for details) :
 <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)]].
+[[File:chg_stats.png | thumb | 900px | center | '''''Figure 8:''''' 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.]].