Exploring the free energy surfaces of clusters using reconnaissance metadynamics.

@article{Tribello2011ExploringTF,
  title={Exploring the free energy surfaces of clusters using reconnaissance metadynamics.},
  author={Gareth A. Tribello and J{\'e}r{\^o}me Cuny and Hagai Eshet and Michele Parrinello},
  journal={The Journal of chemical physics},
  year={2011},
  volume={135 11},
  pages={114109}
}
A new approach is proposed for exploring the low-energy structures of small to medium-sized aggregates of atoms and molecules. This approach uses the recently proposed reconnaissance metadynamics method [G. A. Tribello, M. Ceriotti, and M. Parrinello. Proc. Natl. Acad. Sci. U.S.A. 107(41), 17509 (2010)] in tandem with collective variables that describe the average structure of the coordination sphere around the atoms/molecules. We demonstrate this method on both Lennard-Jones and water clusters… CONTINUE READING
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