Time Step Rescaling Recovers Continuous-Time Dynamical Properties for Discrete-Time Langevin Integration of Nonequilibrium Systems

@article{Sivak2014TimeSR,
  title={Time Step Rescaling Recovers Continuous-Time Dynamical Properties for Discrete-Time Langevin Integration of Nonequilibrium Systems},
  author={David A. Sivak and John D. Chodera and Gavin E. Crooks},
  journal={The Journal of Physical Chemistry. B},
  year={2014},
  volume={118},
  pages={6466 - 6474}
}
  • David A. Sivak, John D. Chodera, Gavin E. Crooks
  • Published 2014
  • Chemistry, Medicine, Physics
  • The Journal of Physical Chemistry. B
  • When simulating molecular systems using deterministic equations of motion (e.g., Newtonian dynamics), such equations are generally numerically integrated according to a well-developed set of algorithms that share commonly agreed-upon desirable properties. However, for stochastic equations of motion (e.g., Langevin dynamics), there is still broad disagreement over which integration algorithms are most appropriate. While multiple desiderata have been proposed throughout the literature, consensus… CONTINUE READING

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    SHOWING 1-10 OF 66 REFERENCES

    Path sampling with stochastic dynamics: Some new algorithms

    • Gabriel Stoltz
    • Computer Science, Mathematics, Physics
    • J. Comput. Phys.
    • 2007