Journal of Chemical Theory and Computation· 2026Q1
An Always-Accepting Algorithm for Transition Path Sampling
- 1citations
- Q1SCImago
- 2026year
Short summary
A novel one-way shooting algorithm for transition path sampling accepts every proposed trajectory, improving efficiency by combining an always reactive path generation scheme with a reweighting procedure to correct for unit acceptance bias.
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Key points
- Presents a one-way shooting algorithm for transition path sampling that accepts all proposed trajectories.
- Combines an always reactive path generation scheme with a reweighting procedure to correct acceptance bias.
- Demonstrates improved efficiency on CO2 hydrate formation, enabling sampling of crystalline channels under challenging conditions.
AI-generated from the title and abstract; the full text is not read.
Abstract
Abstract We present a one-way shooting algorithm for transition path sampling that accepts every proposed trajectory while sampling the correct transition path ensemble for systems with overdamped stochastic dynamics. The method combines an always reactive path generation scheme with a reweighting procedure that corrects the bias introduced by unit acceptance, improving efficiency by avoiding rejected trajectories. We show its performance on CO2 hydrate formation, where the enhanced efficiency enables the sampling of crystalline channels under conditions inaccessible to conventional algorithms.
The authors' abstract, as published at the source. Journal of Chemical Theory and Computation, 2026 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry