ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We compare three global configuration search methods on a scalable model problem to measure relative performance over a range of molecule sizes. Our model problem is a 2-D polymer composed of atoms connected by rigid rods in which all pairs of atoms interact via Lennard-Jones potentials. The global minimum energy can be calculated analytically. The search methods are all hybrids combining a global sampling algorithm with a local refinement technique. The sampling methods are simulated annealing (SA), genetic algorithms (GA), and random search. Each of these uses a conjugate gradient (CG) routine to perform the local refinement. Both GA and SA perform progressively better relative to random search as the molecule size increases. We also test two other local refinement techniques in addition to CG, coupled to random search as the global method. These are simplex followed by CG and simplex followed by block-truncated Newton. For small problems, the addition of the intermediate simplex step improved the performance of the overall hybrid method. © 1992 John Wiley & Sons, Inc.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560440214
