Dominant Reaction Pathways in High Dimensional Systems

Details Dominant Reaction Pathways in High Dimensional Systems Dominant Reaction Pathways in High Dimensional Systems

2008-06-02

arxiv.org/abs/0806.0236v2

Physics

Condensed Matter

Statistical Mechanics

18 pages, 7 figures. Improvement in the text and in the figures. Version submitted for publication

Scientific paper

10.1063/1.3074271

This paper is devoted to the development of a theoretical and computational framework to efficiently sample the statistically significant thermally activated reaction pathways, in multi-dimensional systems obeying Langevin dynamics. We show how to obtain the set of most probable reaction pathways and compute the corrections due to quadratic thermal fluctuations around such trajectories. We discuss how to obtain predictions for the evolution of arbitrary observables and how to generate conformations which are representative of the transition state ensemble. We present an illustrative implementation of our method by studying the diffusion of a point particle in a 2-dimensional funneled external potential.

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