TURBOMOLE Users Forum
TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: antti_karttunen on August 10, 2007, 01:42:53 PM
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Hello,
Are there any plans to add an implementation of a genetic algorithm for global optimization to the public version of TURBOMOLE? I noticed that at least one implementation of a genetic algorithm has been used together with TURBOMOLE (Sierka et al. Angew. Chem. Int. Ed. 2007, 46, 3372-3375).
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Hello,
We will certainly add the genetic algorithm to the official release of TURBOMOLE, most probably the next one. Until then, since the details of the algorithm are not yet published, I give access to the program only on a cooperation basis ::). Although it seems to work pretty well so far, the GA program has to be made more user-friendly. We are also still experimenting with it and trying to improve the performance, which is not an easy task since the GA algorithm is stochastic.
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Hi,
thank you very much for the good news, it will be exciting to see the TURBOMOLE GA in action in the future releases!