Quoting Dean Johnston <[EMAIL PROTECTED]>: > I don't know if this is a bug or a feature, but my script to display a model > of benzene ends up with all double bonds. Here is a snippet of the script > (the structure is defined via an inline data file): > > set autobond false; > data "model benzene" | ... (atom coordinates here) ... |end "model benzene"; > show data; > connect (atomno=1) (atomno=2) AROMATIC create; > connect (atomno=2) (atomno=3) AROMATIC create; > connect (atomno=3) (atomno=4) AROMATIC create; > connect (atomno=4) (atomno=5) AROMATIC create; > connect (atomno=5) (atomno=6) AROMATIC create; > connect (atomno=6) (atomno=1) AROMATIC create; > > This produces all double bonds. When I play around with the console, the > only way I can get what I want (and expect) is to say: > > connect; > connect (atomno=1) (atomno=2) AROMATIC modify; > ...etc. for all the remaining bonds > > I've attached a state file. >
Have you tried 'calculate aromatic'? Regards, Rolf ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program. ------------------------------------------------------------------------- This SF.Net email is sponsored by the Moblin Your Move Developer's challenge Build the coolest Linux based applications with Moblin SDK & win great prizes Grand prize is a trip for two to an Open Source event anywhere in the world http://moblin-contest.org/redirect.php?banner_id=100&url=/ _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
