1. Department of Mathematics and Computer Science & Institute for Complex Molecular Systems, Eindhoven University of Technology, Eindhoven, The Netherlands
2. CSC Scientific Computing Ltd, Esbo, Finland
3. Faculty of Science and Engineering, Åbo Akademi University, Abo, Finland
4. Department of Applied, The University of Western Ontario, London, Ontario, Canada
5. Department of Chemistry, The University of Western Ontario, London, Ontario, Canada;
6. The Centre for Advanced Materials and Biomaterials Research (CAMBR), The University of Western Ontario, London, Ontario, Canada