Variational approach to enhanced sampling and free energy calculations.

@article{Valsson2014VariationalAT,
  title={Variational approach to enhanced sampling and free energy calculations.},
  author={Omar Valsson and Michele Parrinello},
  journal={Physical review letters},
  year={2014},
  volume={113 9},
  pages={
          090601
        }
}
  • Omar Valsson, Michele Parrinello
  • Published 2014
  • Physics, Mathematics, Medicine
  • Physical review letters
  • The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo simulations, to explore complex free energy landscapes is severely hampered by the presence of kinetic bottlenecks. A large number of solutions have been proposed to alleviate this problem. Many are based on the introduction of a bias potential which is a function of a small number of collective variables. However constructing such a bias is not simple. Here we introduce a functional of the bias potential and… CONTINUE READING

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