Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
481643 | European Journal of Operational Research | 2008 | 9 Pages |
Abstract
We develop a continuous variable neighborhood search heuristic for minimizing the potential energy function of a molecule. Computing the global minimum of this function is very difficult because it has a large number of local minimizers which grows exponentially with molecule size. Experimental evidence shows that in the great majority of cases the global minimum potential energy of a given molecule corresponds to its three-dimensional structure and this structure is important because it dictates most of the properties of the molecule. Computational results for problems with up to 200 degrees of freedom are presented and favourable compared with other two existing methods from the literature.
Related Topics
Physical Sciences and Engineering
Computer Science
Computer Science (General)
Authors
Milan Dražić, Carlile Lavor, Nelson Maculan, Nenad Mladenović,