NEEMP:UserManual

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).

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Modes

1. Info
2. Cover
3. Charges
4. Cross-validation

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EEM parameters computation

1. k settings
2. Discarding
   1. Simple discarding
   2. Iterative discarding
3. Other options
4. Miscellaneous
5. Parallelism
6. Statistics computation

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Used file formats

1. SDF file
2. CHG file
3. PAR file

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Examples

1. Example 1 - Info mode
2. Example 2 - Cover mode
3. Example 3 - Charges mode
4. Example 4 - Cross mode
5. Example 5 - Params mode
6. Example 6 - Params mode k search
7. Example 7
8. Example 8 - Params mode iterative discard
9. Example 9 - Params mode tabu list

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