CCL: Graphics demos

 Sent to CCL by: Geoffrey Hutchison []
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 or YouTube. (The latter has some great experimental demos, so why not theory?)
 Prof. Geoffrey Hutchison
 Department of Chemistry
 University of Pittsburgh
 tel: (412) 648-0492