NEEMP:Modes: Difference between revisions
Created page with "'''NEEMP''' features several functionalities, each of those can be selected by the option ''--mode'' or ''-m'' combined with one of the following keywords: '' info'..." |
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''[[NEEMP | cross]]'' : perform cross-validation | ''[[NEEMP | cross]]'' : perform cross-validation | ||
''[[NEEMP | params]]'' : calculate EEM parameters | ''[[NEEMP | params]]'' : calculate EEM parameters | ||
=Info (''-m info'')= | |||
=Cover (''-m cover'')= | |||
=Charges (''-m charges'')= | |||
=Cross-validation (''-m cross'')= | |||
Revision as of 09:42, 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