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On committor functions in milestoning.

Xiaojun Ji1,2, Ru Wang3, Hao Wang3

  • 1Research Center for Mathematics and Interdisciplinary Sciences, Shandong University, Qingdao, Shandong 266237, People's Republic of China.

The Journal of Chemical Physics
|December 28, 2023
PubMed
Summary
This summary is machine-generated.

Calculating the committor function in complex systems is challenging. This study presents a milestoning framework for accurate committor function computation and adaptive refinement of transition states.

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Area of Science:

  • Computational chemistry
  • Chemical kinetics
  • Statistical mechanics

Background:

  • The committor function is crucial for understanding reaction pathways and kinetics.
  • High-dimensional systems present significant computational challenges for committor function calculation.

Purpose of the Study:

  • To develop accurate and efficient methods for computing committor functions in complex systems.
  • To introduce an adaptive algorithm for refining transition state regions based on calculated committor functions.

Main Methods:

  • Utilizing the milestoning framework to derive exact expressions for committor functions at different coarse-graining levels (point-to-point and milestone-to-milestone).
  • Combining these expressions with transition kernels from trajectory analysis.
  • Developing an adaptive algorithm for transition state refinement.

Main Results:

  • Exact expressions for committor functions of phase space point to point (CFPP) and milestone to milestone (CFMM) were derived within the milestoning framework.
  • The proposed methods enable accurate and efficient computation of committor functions.
  • The adaptive algorithm effectively refines the transition state region.

Conclusions:

  • The milestoning framework provides a robust approach for calculating committor functions in high-dimensional systems.
  • The developed methods and adaptive algorithm offer significant improvements in accuracy and efficiency for reaction dynamics studies.