A novel path sampling method for the calculation of rate constants

  title={A novel path sampling method for the calculation of rate constants},
  author={T. S. V. Erp and D. Moroni and P. Bolhuis},
  journal={Journal of Chemical Physics},
  • T. S. V. Erp, D. Moroni, P. Bolhuis
  • Published 2003
  • Mathematics, Physics, Chemistry
  • Journal of Chemical Physics
  • We derive a novel efficient scheme to measure the rate constant of transitions between stable states separated by high free energy barriers in a complex environment within the framework of transition path sampling. The method is based on directly and simultaneously measuring the fluxes through many phase space interfaces and increases the efficiency with at least a factor of 2 with respect to existing transition path sampling rate constant algorithms. The new algorithm is illustrated on the… CONTINUE READING
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