xTRAM: Estimating equilibrium expectations from time-correlated simulation data at multiple thermodynamic states

@inproceedings{Mey2014xTRAMEE,
  title={xTRAM: Estimating equilibrium expectations from time-correlated simulation data at multiple thermodynamic states},
  author={Antonia S. J. S. Mey and Hao Wu and Frank No{\'e}},
  year={2014}
}
  • Antonia S. J. S. Mey, Hao Wu, Frank Noé
  • Published 2014
  • Physics
  • Computing the equilibrium properties of complex systems, such as free energy differences, is often hampered by rare events in the dynamics. Enhanced sampling methods may be used in order to speed up sampling by, for example, using high temperatures, as in parallel tempering, or simulating with a biasing potential such as in the case of umbrella sampling. The equilibrium properties of the thermodynamic state of interest (e.g., lowest temperature or unbiased potential) can be computed using… CONTINUE READING

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