I'd like to plot equipotential surfaces for a small
globular protein --- any references, recipes,
software, suggestions, caveats or advice would be
appreciated. I can probably chase down any of
several popular packages that run on Silicon
Graphics machines, but would also be amenable to
converting a recipe for PDB-->energy surface
into code.
Can anybody offer comments on the differences
between a "simple" approach which uses the partial
charge on each atom, and an attempt at a more
sophisticated description in which the orbitals are
considered explicitly?
Thanks much (I'll summarize and share responses),
Rick
rbm8p at virginia.edu
