Difference between revisions of "NEEMP:Getting started"

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'''NEEMP''''s binary file is available online ([http://www.fi.muni.cz/~xracek/neemp/ http://ncbr.muni.cz/NEEMP]) together with the ''examples.tar.bz2'' file containing all the inputs needed to run the [[NEEMP:Examples | examples]] and get acquainted with the tool. These files include:
 
'''NEEMP''''s binary file is available online ([http://www.fi.muni.cz/~xracek/neemp/ http://ncbr.muni.cz/NEEMP]) together with the ''examples.tar.bz2'' file containing all the inputs needed to run the [[NEEMP:Examples | examples]] and get acquainted with the tool. These files include:
  
* '''set01.sdf''' -- 500 molecules (H, C, N, O, S), records in MOL V2000
+
* '''set01.sdf''' -- 500 molecules extracted from DTP NCI database with a low atomic element complexity (H, C, N, O, S) and encoded in MOL V2000
 
      
 
      
* '''set02.sdf''' -- 500 molecules (H, C, N, O, S), records in MOL V2000
+
* '''set02.sdf''' --  
 
 
* '''set03.sdf''' -- 500 molecules (H, C, N, O, S), records in MOL V3000
 
  
 
* '''charges.chg''' -- Reference QM charges for all molecules in set01, set02 and set03. Theory level, basis set and population analysis: HF/6-31GH/Mulliken  
 
* '''charges.chg''' -- Reference QM charges for all molecules in set01, set02 and set03. Theory level, basis set and population analysis: HF/6-31GH/Mulliken  

Revision as of 16:23, 27 June 2016

NEEMP's binary file is available online (http://ncbr.muni.cz/NEEMP) together with the examples.tar.bz2 file containing all the inputs needed to run the examples and get acquainted with the tool. These files include:

  • set01.sdf -- 500 molecules extracted from DTP NCI database with a low atomic element complexity (H, C, N, O, S) and encoded in MOL V2000
  • set02.sdf --
  • charges.chg -- Reference QM charges for all molecules in set01, set02 and set03. Theory level, basis set and population analysis: HF/6-31GH/Mulliken
  • Element.par -- parameters calculated using set03 for atom types determined by element only
  • ElemBond.par -- parameters calculated using set03 for atom types determined by element + maximum bond order

NEEMP can then be run simply by calling the command ./neemp. For instance, to get information about basic usage, use:

~/neemp/$ ./neemp --help

Click on the link to see the complete options list.