# Transition Path Theory from Biased Simulations

Source: [Transition Path Theory from Biased Simulations](<https://www.sota2.com/research/paper/68fa382c1e209131ce8b863e>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-24T22:49:31.368Z

Authors: G. Bartolucci, S. Orioli, P. Faccioli

Published: 2018-07-17T13:35:30.000Z

## 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.

## Recorded benchmark results

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/1807.06418>)

[PDF](<https://arxiv.org/pdf/1807.06418.pdf>)