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= Twist and Writhe in annulenes = | |||
<gallery> | <gallery> | ||
Image:Wendeltreppe.png | Molekül aus Rzepas paper | |||
Image:Gaston_triple_twist_MO_119.png | Gaston's triple twist - MO 119 (B3LYP/6-31G*) | |||
</gallery> | </gallery> | ||
== Synopsis == | |||
Bestimmung von Twist, Writhe und Linking number in Molekülen. | |||
;documentation in html format: http://134.245.135.211/docs/anewwrithm/html/ | |||
;documentation in pdf format: http://134.245.135.211/docs/anewwrithm/anewwrithm.pdf | |||
Nützlich für: | |||
* conformational search | |||
* Annulene | |||
== Roadmap == | |||
[[ Roadmap für anewwrithm.exe ]] | |||
== Installation == | |||
* alle acid-Rechner | |||
* Installation instruction: http://134.245.135.211/docs/anewwrithm/html/install.html | |||
* Download http://134.245.135.211/download/anewwrithm.tgz | |||
* Gitrepo: '''sftp://acid8/home/koehler/gitmaster/cpp_thesis/anewwrithm''' | |||
== Usage == | |||
Kommandozeile. Beispiel: | |||
anewwrithem example.mol | |||
== Longhelp == | |||
Usage: anewwrithm <Options> <filename> | |||
Options: | |||
--verbose, -v : verbose output | |||
--uid, -u : print a line containing the uid from the | |||
title string/comment line | |||
--seqnr, -s : print a line containing the sequential number of | |||
the molecule in a multistructure file. | |||
--help, -h : print help and exit | |||
--ring=FILENAME, -r FILENAME : provide ring atom numbers in a file. | |||
--offset=INT, -o INT : offset for counting the atoms in the input. | |||
Aktuelle Version vom 27. März 2009, 15:45 Uhr
Twist and Writhe in annulenes
Molekül aus Rzepas paper
Gaston's triple twist - MO 119 (B3LYP/6-31G*)
Synopsis
Bestimmung von Twist, Writhe und Linking number in Molekülen.
- documentation in html format
- http://134.245.135.211/docs/anewwrithm/html/
- documentation in pdf format
- http://134.245.135.211/docs/anewwrithm/anewwrithm.pdf
Nützlich für:
- conformational search
- Annulene
Roadmap
Installation
- alle acid-Rechner
- Installation instruction: http://134.245.135.211/docs/anewwrithm/html/install.html
- Download http://134.245.135.211/download/anewwrithm.tgz
- Gitrepo: sftp://acid8/home/koehler/gitmaster/cpp_thesis/anewwrithm
Usage
Kommandozeile. Beispiel:
anewwrithem example.mol
Longhelp
Usage: anewwrithm <Options> <filename>
Options:
--verbose, -v : verbose output
--uid, -u : print a line containing the uid from the
title string/comment line
--seqnr, -s : print a line containing the sequential number of
the molecule in a multistructure file.
--help, -h : print help and exit
--ring=FILENAME, -r FILENAME : provide ring atom numbers in a file.
--offset=INT, -o INT : offset for counting the atoms in the input.