> Miguel: I see that you are reading the atom vectors from a compressed(?) > Gaussian 94 output file as well as the coordinates etc. of phenylnitrene
That is correct. Regarding compression ... any file type can be compressed with .gz compression. > This is a good approach but will it work with other popular molecular > modelling packages such as Spartan? or even Gaussian 03? Should work in Gaussian 03. I think I tested against a sample file from their web site. The only reason I used the phenylnitrene Gaussian 94 output is because that is what was in the Jmol source code repository ... presumably from a few years ago. Q: Can someone send me an interesting Gaussian 03 output file that I can add to the Jmol source code repository? Actually ... two of them. A small molecule and a larger molecule. Regarding Spartan ... I have never seen Spartan and never seen an output file. (In fact, I suspect that you would be shocked to learn how little I know about software tools in the chemistry world.) Q: Is there demand to support Spartan output? Q: Can someone send me two Spartan output files? A small molecule and a large one? On the jmol-developers list, Peter has suggested that we write a standard tool to convert these file formats to CML. Jmol supports CML. > In other words, is there a standard specification for vibrations > similar to the standardised formats PDB, MOL, XYZ, etc for atoms, > coords, bonds, ... Someone else will have to answer this ... I don't really know. (I will send a separate email about XYZ file support) My guess is that CML would be the closest thing. It may be the case that it does not define force vectors as a standard atom property. But it could easily be extended. Miguel ------------------------------------------------------- This SF.Net email is sponsored by: SourceForge.net Broadband Sign-up now for SourceForge Broadband and get the fastest 6.0/768 connection for only $19.95/mo for the first 3 months! http://ads.osdn.com/?ad_id=2562&alloc_id=6184&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
