Hi Bob et al,
This looks very interesting.
Could the energy plot for rotation of a methyl group be extended to show an interactive energy graph for any change in conformation? In the past I have used QuickTime movies from Spartan to display this but it would be much nicer to use Jmol.
e.g. Substituted cyclohexanes http://www.chemtube3d.com/
EliminationE2regioselectiveA.html Diastereoisomer A and B links towards the foot of the page.
One way might be to perform an energy calculation on every frame of an .xyz sequence and display the results as in Bob's energy graph.
On 31 Mar 2008, at 22:41, firstname.lastname@example.org