Revision as of 09:46, 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

Info (-m info)

@@ Line 3: / Line 3: @@
 '''''info''''' : display information about the training set
-''[[NEEMP | cover]]'' : display how many molecules are covered by the given parameters set
+'''''cover''''' : display how many molecules are covered by the given parameters set
-''[[NEEMP | charges]]'' : calculate EEM charges
+'''''charges''''' : calculate EEM charges
-''[[NEEMP | cross]]'' : perform cross-validation
+'''''cross''''' : perform cross-validation
-''[[NEEMP | params]]'' : calculate EEM parameters
+'''''params''''' : calculate EEM parameters
 =Info (''-m info'')=