Molecular Solvent Points from a Grid
I need to select the points in a grid that belong outside
the van der Waal surface. Although this seems trivial, you
can think of complications when you look at details. For
example, checking for points outside the van der Waal Radii
of each atom seems one "correct" approach, but... In a molecule
like benzene, you may select points within the ring itself if
you consider the limiting case of very small van der Waal Radii
for the carbon atoms.
Is there any algorithm or program to do this and avoid the pitfall
described above (and any other I have not thought of!)?
Thanks! I will summarize if there is interest!
Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_()
Division of Nuclear Medicine (v_,)' _ )`-.\ ``-
Dept. of Radiology _;- _,-_/ / ((,'
University of Pennsylvania ((,.-' ((,/
3400 Spruce St. gmercier \\at// mail.med.upenn.edu
Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843