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NEEMP:Getting started

53 bytes removed, 13:23, 27 June 2016
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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:
* '''set01.sdf''' -- 500 molecules extracted from DTP NCI database with a low atomic element complexity (H, C, N, O, S), records and encoded in MOL V2000
* '''set02.sdf''' -- 500 molecules (H, C, N, O, S), records in MOL V2000 * '''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
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