TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: antti_karttunen on August 10, 2007, 01:42:53 PM

Title: Global optimization with a genetic algorithm
Post by: antti_karttunen on August 10, 2007, 01:42:53 PM
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).
Title: Re: Global optimization with a genetic algorithm
Post by: Marek Sierka on August 22, 2007, 09:24:04 AM
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.
Title: Re: Global optimization with a genetic algorithm
Post by: antti_karttunen on August 22, 2007, 02:30:01 PM
Hi,

thank you very much for the good news, it will be exciting to see the TURBOMOLE GA in action in the future releases!