ON THE ANALYTICAL CALCULATION OF VAN-DER-WAALS SURFACES AND VOLUMES -SOME NUMERICAL ASPECTS

A fast computer algorithm is presented for complete analytical calcula tion of van der Waals surfaces and volumes, Connolly's analytical algo rithms, computing second- and third-order atomic spheres overlaps, are shown to give insufficient numerical approximations of the exact van der Waals surfaces and volumes. The presented algorithm computes overl aps of any order. Practical situations frequently involve six-order ov erlaps. Analytical computed surfaces and volumes of 63 chemicals are c ompared with Monte Carlo measured values. (C) 1994 by John Wiley & Son s, Inc.