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]
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.