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Optimization of a genetic algorithm for searching molecular conformer space

Brain, Zoe E.; Addicoat, Matthew A.


We present two sets of tunings that are broadly applicable to conformer searches of isolated molecules using a genetic algorithm (GA). In order to find the most efficient tunings for the GA, a second GA-- a meta-genetic algorithm--was used to tune the first genetic algorithm to reliably find the already known a priori correct answer with minimum computational resources. It is shown that these tunings are appropriate for a variety of molecules with different characteristics, and most importantly...[Show more]

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3656323


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