Transition path sampling
Advs in Chem. Phys. , 123 (2002), p. 1-78
In this article we review in detail the theory and methodology of transition path sampling. This computational technique is an importance sampling of reactive trajectories, the rare but important dynamical pathways that bridge stable states. We discuss the statistical view of dynamics underlying the method. Within this perspective ensembles of trajectories can be sampled and manipulated in close analogy to standard techniques of statistical mechanics. Because transition path sampling does not require foreknowledge of reaction mechanisms, it is a natural tool for studying complex dynamical structures of high-dimensional systems at the frontiers of physics, chemistry, and biology.
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