On Tue, October 3, 2006 12:40 pm, Bob Hanson wrote: > Ah, I see. If they do not cross cell boundaries, you could > > select cell=566 and .... > > for example. Or, if not, and they are all connected as a single organic > molecule, you could: > > select within(molecule,cell=566 and symop = 1) > > "site" is crystallographic site, so that might also be useful. > > I don't think there is a general solution. Is this a specific problem or > a general one?
It is a general one. This desire to see specific symmetry related molecules is quite a common need when analysing packing. But the question comes up: is Jmol the best tool to do this? The CCDC program Mercury is a bit easier since you can show a complete unit cell and then select based on the atoms generated by a particular symmetry operator. But even this isn't as easy as it should be. Rich ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys -- and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
