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Transition path theory from biased simulations.

G Bartolucci¹, S Orioli¹, P Faccioli¹

¹Physics Department of Trento University, Via Sommarive 14, 37123 Povo (Trento), Italy.

The Journal of Chemical Physics

|August 24, 2018

Summary

This summary is machine-generated.

This study introduces an efficient computational scheme for Transition Path Theory (TPT) using enhanced path sampling. The method enables faster calculation of the forward committor function and direct sampling of the transition path ensemble for rare events.

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Area of Science:

Chemical Physics
Statistical Mechanics
Computational Chemistry

Background:

Transition Path Theory (TPT) offers a rigorous framework for analyzing rare, thermally activated transitions.
The forward committor function (q+(x)) is crucial in TPT, serving as the ideal reaction coordinate.
Reactive dynamics and kinetics in TPT are described by time-independent scalar and vector distributions.

Purpose of the Study:

To develop an efficient computational scheme for key elements of Transition Path Theory.
To enable the computation of the forward committor function and transition path ensemble.
To utilize short non-equilibrium trajectories for enhanced sampling.

Main Methods:

Extension of the self-consistent path sampling algorithm to compute the committor function.
Generation of short non-equilibrium trajectories.
Combination of enhanced path sampling techniques.

Main Results:

An efficient method to compute the forward committor function (q+(x)).
Development of algorithms for direct sampling of the transition path ensemble.
Successful application of enhanced path sampling for TPT calculations.

Conclusions:

The developed scheme significantly enhances the computational efficiency of TPT.
This approach facilitates a deeper understanding of rare event dynamics and kinetics.
The method provides a powerful tool for studying complex systems where rare transitions are important.