-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 On Friday 14 May 2004 09:20, John Simmie wrote: > 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 > > This is a good approach but will it work with other popular molecular > modelling packages such as Spartan? or even Gaussian 03? > > In other words, is there a standard specification for vibrations similar to > the standardised formats PDB, MOL, XYZ, etc for atoms, coords, bonds, ...
No, I don't think there is at this moment, though Peter Murray-Rust is working on CMLComp which is supposed to handle all kinds of computational output... If you can send use a Spartan output file, and a link to documention on the format, then we can add support for it... Egon - -- [EMAIL PROTECTED] PhD on Molecular Representation in Chemometrics Nijmegen University http://www.cac.sci.kun.nl/people/egonw/ GPG: 1024D/D6336BA6 -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.0.7 (SunOS) iD8DBQFApHkpd9R8I9Yza6YRAjyLAJ9nOo828mGu4cPBm0S2VAuBkmw9VgCfWypQ /Z97c3Jeq6Zb2yAPOtO2EZg= =2KCt -----END PGP SIGNATURE----- ------------------------------------------------------- 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%62&alloc_ida84&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
