On Monday 29 December 2003 08:33, Igal Liberman wrote: > I would like to know if it's possible to add z-matrix support to jmol I > use it as an input for Gaussian > > The file has a following structure: > root cart for Gaussian > Empty line > Free text field > 0,0 [charge, multiplicity] > [Z-matrix]
CDK has a ZMatrixReader, and the JavaDoc mentions it's use for Gaussian inputfiles... This would mean that the Jmol v10 beta series can read your files. I would highly appreciate if you could send us an example file that may may distribute for testing purposes... > when you define z-matrix the first row is the atom only second will have > the atom to witch atom it bonds plus the distance third row will have > the same data as second row plus angle from some atom the forth row and > all rows after it will include the dihedral angle > > There are some samples of z-matrix > http://www-rcf.usc.edu/~krylov/AbInitioCourse/zmat.html > > If you need more information please contact me > I would be very glad if you could add z-matrix to jmol Looking forward to hearing from you, kind regards, Egon ------------------------------------------------------- This SF.net email is sponsored by: IBM Linux Tutorials. Become an expert in LINUX or just sharpen your skills. Sign up for IBM's Free Linux Tutorials. Learn everything from the bash shell to sys admin. Click now! http://ads.osdn.com/?ad_id=1278&alloc_id=3371&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
