Hi Miguel, Thanks for the tip on force vectors - that sounds a very efficient way to do things - is this sort of thing possible with PDB files? Or is there a way to convert my PDB crystals into xyz ones? Perhaps an example somewhere of the force vectors and what they actually mean physically?
Thanks very much, Adrian > Hi there group, > > I have just been mucking around creating scripts, and > I was wondering how you can just move *some* of the > atoms in the crystal - I tried selecting some of them > and then doing a move command but it didn"t work. What > should I be doing do you think? There are no script commands to do this type of operation. > Basically I am trying to emulate a vibration in the > crystal of just some elements ... is this even > possible? Atoms can have force vectors. You can create force vectors for specific atoms. The mechanism for doing this depends upon the file type. For xyz files just add three more floats (for a total of 6 floats per atom) which define the force vector. Then make them move using the vibration script commands. Miguel Find local movie times and trailers on Yahoo! Movies. http://au.movies.yahoo.com ------------------------------------------------------- This SF.Net email is sponsored by: Sybase ASE Linux Express Edition - download now for FREE LinuxWorld Reader's Choice Award Winner for best database on Linux. http://ads.osdn.com/?ad_id=5588&alloc_id=12065&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
