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

A fast computer algorithm is presented for complete analytical calculation of van der Waals surfaces and volumes, Connolly's analytical algorithms, 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 overlaps of any order. Practical situations frequently involve six-order overlaps. Analytical computed surfaces and volumes of 63 chemicals are compared with Monte Carlo measured values. (C) 1994 by John Wiley & Sons, Inc.