Re. Tuzun et al., TREATMENT OF MULTIBODY INTERACTIONS IN MOLECULAR SIMULATIONS OF SYSTEMS WITH GENERAL BOND NETWORKS, Journal of computational chemistry, 18(12), 1997, pp. 1513-1522
One of the most formidable difficulties in the computer programming of
molecular simulations is the sometimes complicated bookkeeping requir
ed for keeping track of internal coordinates and their derivatives. A
completely general method for keeping track of stretch (two-body), ben
d (three-body), and torsion, wag, and other four-body interactions for
ANY bond network is presented. Computer code using this method for ca
lculating internal coordinates and their derivatives can be used for c
ompletely different types of bond networks, no matter how complex, wit
h little or no modification. The method is designed to incorporate rec
ent improved formulas for calculating internal coordinates and their d
erivatives to ensure the most optimal calculation sequence. (C) 1997 J
ohn Wiley & Sons, Inc.