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 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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Research Article| July 31 2018
Transition path theory from biased simulations
Special Collection: Enhanced Sampling for Molecular Systems
G. Bartolucci ;
G. Bartolucci, S. Orioli, P. Faccioli; Transition path theory from biased simulations. J. Chem. Phys. 21 August 2018; 149 (7): 072336. https://doi.org/10.1063/1.5027253
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