Editing NEEMP:Modes (section)

===Differential Evolution + Minimization (DE-MIN)===

'''''<u>BASIC USAGE:</u>''''' ''./neemp -m params -p de --sdf-file examples/set01.sdf --chg-file examples/charges.chg --par-out-file new_parameter.par''

In parallel we developed an advanced EEM parametrization approach specifically tailored to cope with heterogeneous data, which in the past presented quite a challenge in the EEM parametrization framework. It consists in the combination of ''differential evolution'' method with a local minimization technique (''NEWUOA''), hence the acronym '''DE-MIN'''. To call this approach in '''NEEMP''' use the option <code>--params-method</code> <code>de</code> or <code>-p</code> <code>de</code>.
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[[File:gm1.png | thumb | 700px | center | '''''Figure 3:''''' Abridged '''DE-MIN''' approach output for structural file ''examples/set01.sdf'' and charge file ''examples/set01.chg''. In the upper block are displayed the specifics for the '''de-min''' parametrization procedure. Note as the bottom block presents the same structure as for other parametrization approaches and options (compare [[NEEMP:Examples#Example 5 - Parametrization mode simple discard | here]]).]]

The behaviour of the '''DE-MIN''' approach can be modulated by several options, but to make life easier we provide the user with reasonable default values that have been tuned to output optimal parameter set (for a complete view of the options refer to the [[NEEMP:Options | option list]] and the [[NEEMP:Examples#Example 6 - Parametrization mode DE-MIN | examples]] section).

'''NB''': the default quality evaluating metrics for '''DE-MIN''' approach is ''(avg(RMSDa))''.