Multiple state transition path sampling.

Abstract

We developed a multiple state transition path sampling (TPS) approach in which it is possible to simultaneously sample pathways connecting a number of different stable states. Based on the original formulation of the TPS we have extended the path ensemble to include trajectories connecting not only two distinct stable states but any two states defined within a system. The multiple state TPS approach is useful in complex systems exhibiting a number of intermediate stable states that are interconnected in phase space. Combining this approach with transition interface sampling we can also directly obtain an expression for the rate constants of all possible transitions within the system.

DOI: 10.1063/1.3029696

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Cite this paper

@article{Rogal2008MultipleST, title={Multiple state transition path sampling.}, author={J Rogal and Peter G. Bolhuis}, journal={The Journal of chemical physics}, year={2008}, volume={129 22}, pages={224107} }