Subject: averages over molecular surfaces

From: Didier MATHIEU <[email-masked]>
Date: Fri, 31 Oct 1997 10:44:20 +0100

Dear CCL readers, 
recently an inquiry was made on CCL concerning molecular volumes. In the
simple case where the molecule is considered as overlapping spheres, I
would need to compute some quantities (e.g. electrostatic potential)
averaged over the molecular surface.
Is there any clever way to do that, avoiding a brute force purely
numeric scheme ? Some references about this problem would be welcome.
Thanks
-- 
Didier MATHIEU
CEA - Le Ripault, BP 16
37260 Monts (France)
Tel. 33(0)2.47.34.41.85