:tim wrote > AFAIK (again), xyz files are generally useful for small molecules but not for > larger macromolecules. but maybe that's not quite accurate? > Well, it is not so much the size that matters, as does the extra information a pdb file carries for proteins: e.g. secondary structure, amino acid labels, chains, models, and connect records. For non-proteins only the latter apply: bonding information in HETATM lines. Could be very usefull in small molecules too, for instance to show double bonds. Which opens new vistas! Currently in Chime XYZ animations we can't show multiple bonds, but if we equate PDB NMR Models to XYZ frames it could be possible to define the bonding scheme for each separate structure! How to create such PDB models (from computational packages) is another question; I'm willing to edit the files by hand if need arises.
I don't recall: was it ever discussed to finetune the distance criteria in JMol in order to decide upon the bond type? Hens ------------------------------------------------------- SF.Net is sponsored by: Speed Start Your Linux Apps Now. Build and deploy apps & Web services for Linux with a free DVD software kit from IBM. Click Now! http://ads.osdn.com/?ad_id=1356&alloc_id=3438&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
