Discrete path sampling

Evans, D.A., Wales, D.J. Folding of the GBl hairpin peptide from discrete path sampling, J. Chem. Phys. 2004,121,1080-90. 

Discrete path sampling (DPS) method, structural transformations barrier height ratio, 323 Dijkstra algorithm, 322 disconnectivity graphs, 321 fastest discrete path, 323 Markov model accuracy, 321 phenomenological two-state rate constants, 320... 

A different approach for such systems can be considered, however, that invokes a different set of methodologies that attempt to compute trajectories connecting conformations from the reactant state to conformations of the product state, i.e., the reaction path. Transition path sampling, MaxFlux, discrete path sampling, string methods, and optimization of actions are examples of methodologies that search for these transition paths. We now will review briefly the first four methods and then present the theory and implementation of the action formalism in more detail. 

Figure 9 Configuration for the four fastest paths of an isomerization process for a two-dimensional Lennard-Jones system obtained using the discrete path sampling method. (Adapted from Wales.

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