Anewwrithm.exe: Unterschied zwischen den Versionen
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== Installation == | == Installation == | ||
* alle acid-Rechner | * alle acid-Rechner | ||
* http://134.245.135.211/anewwrithm/html/install.html | * http://134.245.135.211/anewwrithm/html/install.html | ||
* Gitrepo: '''sftp://acid8/home/koehler/gitmaster/cpp_thesis/anewwrithm''' | * Gitrepo: '''sftp://acid8/home/koehler/gitmaster/cpp_thesis/anewwrithm''' | ||
Version vom 27. März 2009, 14:35 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.pdf
Nützlich für:
- conformational search
- Annulene
Roadmap
Installation
- alle acid-Rechner
- http://134.245.135.211/anewwrithm/html/install.html
- 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 --help, -h : print help and exit