CCL Home Page
Up Directory CCL README
xvibs
  version 4 (July 1997)

This program produces XYZ animation files for molecular vibrations
represented by normal modes taken from output files from Aces2,
Gamess, and Gaussian. The program autosenses what output file is
given. It writes separate files, one simple cosine trajectory for
particular normal mode. Vectors representing the normal coordinate are
attached to the atoms, which is useful for a static picture.

This program is not copyrighted. You are welcome to extend it,
or send your files to basmith@pollux.chem.umn.edu and I will gladly
extend it for you.

Send bug reports to: basmith@pollux.chem.umn.edu 


Compiling:
  cc -o xvibs xvibs.c -lm

Running:
  xvibs file {all | 1..(3*N-6)} [palindrome]

Example:
  xvibs ch3oh_gam.out all

    Output files are named ch3oh_gam.{001-018}.xyz

or
  xvibs ch3oh_gam.out 15

    for mode 15 only. Output will be ch3oh_gam.015.xyz

By default, XYZ files created are for loop animation (like in XMol).
The optional 3rd argument "palindrome" will create XYZ files for
palindrome animation (like in Chime).

Examples are provided for ACES2, GAMESS, and GAUSSIAN files.


Version 4.0.1:

- Fixed bug in g94ReadFrequencies(). (Frequency value can start with
  digit or '-'.  Previously would only read frequencies if there were
  no negative frequencies.)
- Correct for when energy not found.
- Bug: always wrote vectors for first frequency (Thanks to Peter
  Freunscht)

Thanks.
	-- Bas

-----
Bradley A. Smith                basmith@pollux.chem.umn.edu
Chemistry Department            http://pollux.chem.umn.edu/~basmith/
University of Minnesota         (612) 624-1535

Modified: Wed Aug 13 16:00:00 1997 GMT
Page accessed 4917 times since Sat Apr 17 21:33:45 1999 GMT