Seqlog2xyz.exe

Synopsis

Überführt eine Sequenz von Gaussian Rechnungen mit fortlaufender Numerierung, wie z.B. erhalten aus xyz2com.tcl in eine Moleküldatenbank im xyz-Format. Kann die Ergebnisse mehrerer Rechnungen zusammenfassen und Werte wie NICS und MAGS in die Kommentarzeilen der einzelnen Strukturen schreiben.

Nützlich für:

• conformational search
• Annulene

Installation

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

Usage

Kommandozeile. Beispiel:

seqlog2xyz -s .log -a 1 -z 20000 c12_mmp_pm3. > c12_mmp_pm3.seq.xyz

Longhelp

      seqlog2xyz 1.0.3
Usage: seqlog2xyz STUB {-option, ...}
      Converts multiple logfiles starting with STUB1, STUB2, ... 
      into an xyz file.
      The sequence number is written into the comment.
      Gaps in sequence are possible.
      Copyright Felix Koehler 2004,2007
Options:
      -h/-?: this help
      -s: suffix
      -a: Start index (default = 1) 
      -j: filestub for logsequence with indene-derivates
      -k: filestub for logsequence with isoinden-derivates
      -m: filestub for the logsequence containing the magnetical
          exaltation. log files should be obtained by CSGT method.
      -n: filestub for the logsequence containing the NICS values.
          logfiles should be obtained by GIAO method.
      -z: Stop  index (default=10000)
      -V: print version info
Hints: Providing the dot in STUB and suffix is usually necessary, eg.:
      seqlog2xyz conformer_database. -a 1 -z 10000 -s .out