Xyz2com.tcl

Synopsis

erstellt ein Gaussian Inputfile für jede Struktur in einer xyz-Datei. Nützlich für

• Annulenuntersuchungen,
• FISE (nach Mutation durch xyz2cane.exe),
• automatisierte Bearbeitung einer großen Anzahl Strukturen,
• z.B. Konformerendatenbanken.

Installation

• alle acid-Rechner
• Download
• Gitrepo: sftp://acid8/home/koehler/gitmaster/tcltk_thesis

Usage

Kommandozeile. Beispiel:

xyz2com -k "pm3" -c 0 -m 1 -g g98 -s c12_mmp_pm3.xyz

Longhelp

xyz2com: 1.0.0
  (C) Felix Koehler 2004, 2007
  reads coordinates from an xyz - (Multistructure) - File
  and produces Gaussian input files, that will can be used to
  optimize each of these structures in a batch.
Usage: tclsh xyz2com {options} xyzfile
  Options (all values have defaults):
  -k `keywordline`   : keywordline for gaussian input files
  -c `charge`        : charge for gaussian input files
  -m `multiplicity`  : multiplicity for gaussian input files
  -g `gaussiancall`  : command to start the gaussian program
  -V                 : print version and exit
  -f1 `singlefixedfile` : read a selectionfile containing all internal
                       coordinates to remain fixed during optimization
                       requires modredundant in keyword line
  -f2 `multifixedfile` :
                       read a file with coordinates to remain fixed during
                       optimization. One entry enclosed in
                       STARTFIXED
                       #
                       ...
                       ...
                       ENDFIXED
                       per structure of xyzfile
  -s                 : seq_from_xyz sequence nr from commentline of xyzfile