OK, I give up. Does anyone know how PyMOL does such a nice job creating a molecular surface so quickly? While it looks to me to be an approximation, it's a pretty good one -- at least as good as Jmol's in some respects. Wondering what algorithm is being used there.

Now that we can import PyMOL isosurfaces into Jmol without any trouble:


PyMOL> show structure
PyMOL> save xxx.obj

Jmol> isosurface OBJ xxx.obj offset @{ {*}.xyz }

(Jmol 12.1.24 does not require the OBJ keyword.)

Bob


--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107


If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900