Changes

NEEMP:Getting started

215 bytes added, 13:56, 5 July 2016
no edit summary
'''NEEMP''''s binary file is and source codes are available online ([http://www.fi.muni.cz/~xracek/neemp/ http://ncbr.muni.cz/NEEMP]) together with the ''examples.tar.bz2zip'' file containing all the input files 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 with a low atomic element complexity (H, C, N, O, S), records and encoded in MOL V2000
* '''set02.sdf''' -- 500 4443 molecules extracted from LigandExpo (ideal coordinates) with high atomic element complexity (H, C, N, O, S, F, Cl, P, Br), records and encoded in MOL V2000V3000
* '''set03set01.sdfchg''' -- 500 Reference QM charges for all molecules (Hin set01. Theory level, C, N, O, S), records in MOL V3000basis set and population analysis: HF/6-31GH/Mulliken
* '''chargesset02.chg''' -- Reference QM charges for all molecules in set01, set02 and set03. Theory level, basis set and population analysis: HFB3LYP/6-31GH311G/Mulliken NPA
* '''Element.par''' -- parameters calculated using set03 set01 for atom atomic types determined by element only
* '''ElemBond.par''' -- parameters calculated using set03 set01 for atom atomic types determined by element + maximum maximal bond order
'''NEEMP''' can then be run simply by calling the command <code>./neemp</code>. For instance, to get information about basic usage, use:
4
edits