CCL: Graphics demos

[Geoffrey Hutchison <geoffh.:.pitt.edu>]

 Sent to CCL by: Geoffrey Hutchison [geoffh:_:pitt.edu]
> The next challenge is to give one in an undergraduate
>  department
>  where theory in detail is not appropriate, but I can give some black
>  box descriptions of methods and results.  What would be nice, I'm
>  told, would be some appropriate "cool graphics."
>  
I'm not the right person for reaction paths or docking -- both of
 those would be excellent for such a talk.
 I have gotten a lot of interest from showing simple things:
* A live geometry optimization using molecular mechanics -- the
 molecule "pops" from a bad initial geometry into a better one
 and then
 continues to "squirm" (actual quotes).
 * Conformational / rotor searching on a larger molecule -- showing how
 different conformers are sampled to find the local minima.
 * Molecular dynamics
Animations of molecular vibrations and even simple pictures of
 molecular orbitals are often interesting for undergraduates.
Maybe we need to get some animations like this onto CCL.net or
 YouTube. (The latter has some great experimental demos, so why not
 theory?)
 Cheers,
 -Geoff
 ---
 Prof. Geoffrey Hutchison
 Department of Chemistry
 University of Pittsburgh
 tel: (412) 648-0492
 email: geoffh---pitt.edu
 web: http://hutchison.chem.pitt.edu/