NEEMP:Modes: Difference between revisions
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'''NEEMP''' features several functionalities, each of those can be selected by the option | '''NEEMP''' features several functionalities, each of those can be selected by the option <code>--mode</code> or <code>-m</code> combined with one of the following keywords: | ||
<code>info</code> : display information about the training set | |||
<code>cover</code> : display how many molecules are covered by the given parameters set | |||
<code>charges</code> : calculate EEM charges | |||
<code>cross</code> : perform cross-validation | |||
<code>params</code> : calculate EEM parameters (due to its complexity and relevance this mode is treated on a separate [[NEEMP:parametrization | section]]) | |||
=Info (''-m info'')= | =Info (''-m info'')= | ||
Revision as of 10:35, 28 May 2016
NEEMP features several functionalities, each of those can be selected by the option --mode or -m combined with one of the following keywords:
info : display information about the training set
cover : display how many molecules are covered by the given parameters set
charges : calculate EEM charges
cross : perform cross-validation
params : calculate EEM parameters (due to its complexity and relevance this mode is treated on a separate section)