NEEMP:Reports: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
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 | 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 ''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" /> | <br style="clear:both" /> | ||
[[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.]]. | [[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.]]. | ||
Revision as of 16:10, 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 calculation or quality validation mode with the option --chg-stats-out (see here for details).
.