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On the analytical calculation of van der Waals surfaces and volumes: Some numerical aspects
Author(s) -
Petitjean Michel
Publication year - 1994
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540150504
Subject(s) - van der waals force , van der waals radius , van der waals surface , monte carlo method , statistical physics , spheres , order (exchange) , hard spheres , physics , mathematics , thermodynamics , quantum mechanics , molecule , finance , statistics , astronomy , economics
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. © 1994 by John Wiley & Sons, Inc.