From: "Bob Hanson" <[EMAIL PROTECTED]> > I notice that those are not what others would refer to as "XYZ" files -- in > other words, I notice you are using a customized Jmol with your own "FoldingXYZ"
It was a shortcut to say only a file with atoms positions and bonds, but you are right they are not "XYZ" files > format. About the only thing you could do at this point, since you have that > file format already, is make sure you know what the sequence numbers of the > atoms in the file are and say something like > > select atomno=2 or (atomno>5 and atomno<10) ;restrict selected > > might not be that bad. > No, this is really not what I want. I want a generic way of selecting the molecules, not something depending on the xyz file. I really want to select for example water molecules, that is molecules that is an "oxygen bonded with two hydrogens", knowing only the atoms symbols and the bonds. I am almost certain it doesn't exist with the current version of Jmol, but this is something I could code. Why not using your solution ? Because I want this to work not only for every file that is on http://www.jmol.org/fah (that would already be a lot of work, since there are more than 500 files on the page) but also for every xyz file created by FoldingAtHome enabling anyone (including someone with no knowledge about molecules) using Jmol to easily hide solvant. I don't mind coding a new function to Jmol, I will take the required time to do it, it's not a problem. ------------------------------------------------------- SF email is sponsored by - The IT Product Guide Read honest & candid reviews on hundreds of IT Products from real users. Discover which products truly live up to the hype. Start reading now. http://ads.osdn.com/?ad_id=6595&alloc_id=14396&op=click _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
