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NEEMP:Getting started

28 bytes added, 10:57, 21 June 2016
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<span style="color'''NEEMP''''s binary file is available online ([http://www.fi.muni.cz/~xracek/neemp/ http:#FF0000"> waiting for instructions on how //ncbr.muni.cz/NEEMP]) together with the ''examples.tar.bz2'' file containing all the input files needed to retrieve run the [[NEEMP:Examples | examples]] and get acquainted with the executable file <tool. These files include: * '''set01.sdf''' -- 500 molecules (H, C, N, O, S), records 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/span>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 <code>./neemp</code>. For instance, to get information about basic usage, use:
Click on the link to see the complete [[NEEMP:Options | options list]].
 
Before proceeding in the description of '''NEEMP''''s modes, here we introduce a tree representation of '''NEEMP''''s main directory to assist the user in the examples understanding.
 
'''NB:''' the ''examples'' directory contains all the files employed in the [[NEEMP:examples]] section. ''src'' directory has not been expanded to improve the readability.
<nowiki>
/neemp
├── examples
│ ├── charges.chg
│ ├── ElemBond.par
│ ├── Element.par
│ ├── NOTES
│ ├── set01.sdf
│ ├── set02.sdf
│ └── set03.sdf
├── LICENCE
├── Makefile
├── misc
│ ├── template
│ ├── valgrind-suppresions
│ └── web-update.sh
├── README
└── src
</nowiki>
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