Anewwrithm.exe

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

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.