A GA-simplex hybrid algorithm for global minimization of molecular potential energy functions

In this paper we propose a hybrid genetic algorithm for minimizing molecular potential energy functions. Experimental evidence shows that the global minimum of the potential energy of a molecule corresponds to its most stable conformation, which dictates its properties. The search for the global minimum of a potential energy function is very difficult since the number of local minima grows exponentially with molecule size. The proposed approach was successfully applied to two cases: (i) a simplified version of more general molecular potential energy functions in problems with up to 100 degrees of freedom, and (ii) a realistic potential energy function modeling two different molecules.