Transition interface sampling

Free energy profiles can also be evaluated within the partial path transition interface sampling method (PPTIS), a path sampling technique designed for the calculation of reaction rate constant in systems with diffusive barrier-crossing events [31,32], In this approach, the reaction rate is expressed in terms of transitions probabilities between a series of nonintersecting interfaces located between regions. c/ and... 

Transition Interface Sampling and Partial Path Sampling.380... 

Fig. 16. In a transition interface sampling simulation to calculate the probability VAi i + 1 ) the shooting algorithm is used to sample an ensemble of pathways that originate in A, cross interface i and then return to A or proceed to interface i 1. Then, + 1 ) equals the fraction of the trajectories that reach interface i 1 rather than the surface of A. The dark gray pathways depicted are members of this ensemble but the light gray one is not because it does not cross interface i before returning to A...

F. Tal and E. Vanden-Eijnden (2006) Transition state theory and dynamical corrections in ergodic systems. Nonlinearity 19, p. 501 31. E. Vanden-Eijnden and F. Tal (2005) Transition state theory Variational formulation, dynamical corrections, and error estimates. J. Chew,. Phys. 123, 184103 T. S. van Erp and P. G. Bolhuis (2005) Elaborating transition interface sampling method. J. Cow,p. Phys. 205, p. 157... 

PPTIS Partial path transition interface sampling... 

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