Steinbuch Centre for Computing (SCC)

A method for the calculation of rate constants from stochastic transition paths

  • author:

    K. V. Klenin and W. Wenzel

  • place: J. Chem. Phys. 132, 104104
  • date: 2010
  • We present a novel and efficient method for computation of rate constants in the systems where two metastable states are separated by a high free energy barrier. Our approach is based on the thermodynamic integration applied to the grand canonical ensemble of the stochastic transition paths. As illustrated on a multidimensional model system, the required computational costs depend only weakly on the barrier height, which provides a speedup of orders of magnitude in comparison to direct simulations.