Transition Path Theory from Biased Simulations

G. Bartolucci; S. Orioli; P. Faccioli

doi:10.1063/1.5027253

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arXiv · 1807.06418

Transition Path Theory from Biased Simulations

G. Bartolucci·S. Orioli·P. Faccioli

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Abstract

Transition Path Theory (TPT) provides a rigorous framework to investigate the dynamics of rare thermally activated transitions. In this theory, a central role is played by the forward committor function q^+(x), which provides the ideal reaction coordinate. Furthermore, the reactive dynamics and kinetics are fully characterized in terms of two time-independent scalar and vector distributions. In this work, we develop a scheme which enables all these ingredients of TPT to be efficiently computed using the short non-equilibrium trajectories generated by means of a specific combination of enhanced path sampling techniques. In particular, first, we further extend the recently introduced Self-Consistent Path Sampling (SCPS) algorithm in order to compute the committor q^+(x). Next, we show how this result can be exploited in order to define efficient algorithms which enable us to directly sample the transition path ensemble.

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G. Bartolucci, S. Orioli, P. Faccioli. 2018-07-17. Transition Path Theory from Biased Simulations. https://doi.org/10.1063/1.5027253

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