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MM3 parametrization of four‐ and five‐coordinated rhenium complexes by a genetic algorithm—Which factors influence the optimization performance?
Author(s) -
Strassner Thomas,
Busold Markus,
Herrmann Wolfgang A.
Publication year - 2001
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.10000
Subject(s) - rhenium , tournament selection , genetic algorithm , parametrization (atmospheric modeling) , algorithm , coordination number , simple (philosophy) , superposition principle , crossover , mathematics , chemistry , computer science , mathematical optimization , physics , mathematical analysis , ion , artificial intelligence , inorganic chemistry , quantum mechanics , philosophy , organic chemistry , epistemology , radiative transfer
Genetic algorithms (GA) were used to solve one of the multidimensional problems in computational chemistry, the optimization of force field parameters. The correlation between the composition of the GA, its parameters ( p c , p m ) and the quality of the results were investigated. The composition was studied for all combinations of a Simple GA/Steady State GA with a Roulette Wheel/Tournament Selector using different values each for crossover (0.5, 0.7, 0.9) and mutation rates (0.01, 0.02, 0.05, 0.10, 0.20). The results show that the performance is strongly dependent on the GA scheme, where the Simple GA/Tournament Selector yields the best results. Two new MM3 parameters were introduced for rhenium compounds with coordination number four (204) and coordination number five (205), the formal oxidation states of rhenium ranging from +V to +VII. A manifold of parameters (Re‐C, N, O, S) was obtained by using a diverse set of CSD structures. The advantage of the GA vs. UFF calculations is shown by comparison of several examples. The GA optimized parameters were able to reproduce the geometrical data of the X‐ray structures. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 282–290, 2002