Variationally Optimized Free-Energy Flooding for Rate Calculation.

@article{McCarty2015VariationallyOF,
  title={Variationally Optimized Free-Energy Flooding for Rate Calculation.},
  author={James McCarty and Omar Valsson and Pratyush Tiwary and Michele Parrinello},
  journal={Physical review letters},
  year={2015},
  volume={115 7},
  pages={
          070601
        }
}
  • James McCarty, Omar Valsson, +1 author Michele Parrinello
  • Published 2015
  • Physics, Medicine
  • Physical review letters
  • We propose a new method to obtain kinetic properties of infrequent events from molecular dynamics simulation. The procedure employs a recently introduced variational approach [Valsson and Parrinello, Phys. Rev. Lett. 113, 090601 (2014)] to construct a bias potential as a function of several collective variables that is designed to flood the associated free energy surface up to a predefined level. The resulting bias potential effectively accelerates transitions between metastable free energy… CONTINUE READING

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