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Onsager-Machlup action-based path sampling and its combination with replica exchange for diffusive and multiple

Hiroshi Fujisaki¹, Motoyuki Shiga, Akinori Kidera

¹Department of Physics, Nippon Medical School, 2-297-2 Kosugi-cho, Nakahara, Kawasaki 211-0063, Japan. fujisaki@nms.ac.jp

The Journal of Chemical Physics

|April 15, 2010

Summary

We developed a new action-based path sampling method to explore complex energy landscapes. This technique, inspired by quantum simulations, efficiently samples multiple pathways by transforming paths into Fourier space.

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Area of Science:

Computational Chemistry
Statistical Mechanics
Physical Chemistry

Background:

Exploring complex energy landscapes is crucial for understanding chemical reactions and molecular dynamics.
Conventional methods can struggle with rugged landscapes, leading to issues like path trapping.

Purpose of the Study:

To introduce a novel action-based path sampling method for efficient exploration of multiple pathways in rugged energy landscapes.
To address the limitations of existing methods, particularly path trapping.

Main Methods:

The proposed method utilizes the Onsager-Machlup action functional and transforms paths from Cartesian to Fourier space.
An overdamped Langevin equation is derived for Fourier components to achieve a canonical path ensemble at finite temperatures.
The method is combined with the replica exchange technique to enhance sampling and avoid path trapping.

Main Results:

The method's principle and algorithm were numerically demonstrated on a two-dimensional bifurcated potential landscape.
Results were compared with conventional transition path sampling and equilibrium theory.
The impact of path discretization error was analyzed.

Conclusions:

The novel action-based path sampling method offers an efficient approach for exploring complex energy landscapes.
Combining this method with replica exchange effectively overcomes path trapping issues.
The study provides a valuable computational tool for molecular dynamics and chemical reaction pathway analysis.