NEEMP:UserManual: Difference between revisions
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===[[NEEMP:Modes | Modes]]=== | ===[[NEEMP:Modes | Modes]]=== | ||
#[[NEEMP:Modes# | #[[NEEMP:Modes#Calculation mode | Calculation mode]] | ||
#[[NEEMP:Modes# | #[[NEEMP:Modes#Parametrization mode | Parametrization mode]] | ||
#[[NEEMP:Modes# | #[[NEEMP:Modes#Validation mode | Validation mode]] | ||
#[[NEEMP:Modes# | ##[[Coverage]] | ||
##[[Cross-validation]] | |||
#[[NEEMP:Modes#Additional mode | Additional mode]] | |||
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===[[NEEMP:files | Used file formats]]=== | ===[[NEEMP:files | Used file formats]]=== | ||
#[[NEEMP:files#SDF file | SDF file]] | #[[NEEMP:files#SDF file | SDF file]] | ||
Revision as of 15:38, 13 June 2016
NEEMP is the first freely available software for EEM parametrization, EEM charges validation and EEM charges calculation.
This Wiki page is intended to guide the user through NEEMP functionalities, providing complete but simple descriptions of the software features and helpful examples on its usage.
For a more detailed and thorough description of NEEMP's methods and implementation we refer the user to the links at the bottom of this page ( References).
- Example 1 - Info mode
- Example 2 - Cover mode
- Example 3 - Charges mode
- Example 4 - Cross mode
- Example 5 - Params mode
- Example 6 - Params mode k search
- Example 7 - Params mode simple discard
- Example 8 - Params mode iterative discard
- Example 9 - Params mode tabu list