Editing NEEMP:Examples (section)

=Example 4 - Parametrization mode k search=

;./neemp -m params -p lr-full --sdf-file examples/set01.sdf --chg-file examples/set01.chg --kappa-max 1.0 --fs-precision 0.02 --sort-by RMSD -vv

:Similar to previous example, use custom range for k. Select best parameters according to ''RMSD''. Print k search progress.

Reference to [[NEEMP:Modes#Linear Regression (LR) | parametrization paragraph]] and [[NEEMP:Options | options list]] if necessary.

{| class="wikitable" border="1" style="margin-left: auto; margin-right: auto;" width="650px"
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 | [[File:ksearch1.png| 550px]]
 | [[File:ksearch2.png| 700px]]
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 | '''''Figure 10:''''' Detailed view of the parametrization settings from the execution of the above command. In particular note the usage of a different evaluating statistics (''RMSD'') and the custom range for the k search.
 | '''''Figure 11:''''' Abridged output for the k search progress. For each k value a set of parameters is generated and evaluated. In this particular instance, the parameters set with the lowest ''RMSD'' value is chosen. 
 |}