Transition path sampling applications

C. Dellago, P.G. Bolhuis, and D. Chandler (1998) Efficient Transition Path Sampling Applications to Leimard-Jones cluster rearrangements. J. Chem. Phys., 108, pp. 9236-9245... 

Dellago, C., Bolhuis, P. G., and Chandler, D. 1998. Efficient transition path sampling Application to Lennard-Jones cluster rearrangements. 9236-9245. 

In most applications of transition path sampling it is sufficient to define the stable regions si and 88 in terms of configurational coordinates without reference to the momenta. The transition path sampling formalism, however, can be also applied to situations in which si and 88 also depend on the atomic momenta. 

Transition path sampling, based on a statistical mechanics in trajectory space, is a set of computational methods for the simulation of rare events in complex systems. In this chapter we give an overview of these techniques and describe their statistical mechanical basis as well as their application. 

C. Dellago (2006) Transition Path Sampling and the Calculation of Free Energies, in Free energy calculations Theory and applications in chemistry and biology, ed. by A. Pohorille and C. Chipot, Springer, Berlin, pp. 265-294... 

The transition path sampling techniques we have described assume that an initial reactive pathway is available. Generating such a pathway is therefore an important step in applying the method. In the simplest cases, a trajectory connecting A and B can be obtained by running a long molecular dynamics (or stochastic dynamics) simulation. For most applications, however, the... 

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