A utility for animating molecular vibrations. Normal modes are read from a file automatically determined to be from Aces2, Gamess, PC Gamess, Gaussian 90/92/95/94/98, ADF, Dalton, Jaguar, MOPAC, or HyperChem. Separate animation files are written for each vibration. The animation is a simple cosine trajectory of the normal mode vectors. The output files are in XYZ format with normal mode vectors attached to each atom.
If you would like this program extended to other input or output formats, please send your files to Bradley A. Smith and I will gladly extend it for you.
Submit bug reports to the XVibs project.
2003/02/19 | Version 16 released. | Fixed output of decimal numbers with commas. |
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2002/05/01 | Version 15 released. |
|
2002/02/27 | Version 14 released. | Reading of Spartan has been added thanks to output files from Robert Lancashire. |
2002/02/24 | Version 13 released. |
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2002/02/06 | Version 12 released. | Fixed a problem reading Jaguar vibrations thanks to Chris Beck. |
2001/04/27 | Version 11 released. | Reading of Gaussian 90 and MOPAC have been added thanks to output files from Robert Lancashire. |
java -jar xvibs.jar [-h] [-version] [-useFreqInName] [-bounce] [-frames n] [-amplitude f] [-list listFile] file frequency_number
Options
-h
display usage information.
-version
display the version of xvibs.
-useFreqInName
produce files numbered by frequency value rather than frequency number -bounce
create bouncing rather than looping animations.
-frames n
produce n
frames in the animations.-amplitude f
scale frequencies by f
.-list listFile
output a Javascript list of the generated files to the given listFile. file
the file from which to read data. frequency_number
the number of the frequency to output. Specifying " all
" will output all frequencies.Examples
java -jar xvibs.jar ch3oh_gam.out all
Outputs all vibrations into files named 'ch3oh_gam.
{001-018}.xmol
'
java -jar xvibs.jar ch3oh_gam.out 15
Outputs only vibration 15 into the file named 'ch3oh_gam.015.xmol
'By default, XYZ files created are in loop animation. The option
-bounce
will create bouncing animations.
XVibs is distributed under GNU General Public License, and can be downloaded from the XVibs project files. Native binaries are no longer distributed. For more information about obsolete versions, please contact me.