Efficient path sampling on multiple reaction channels

Details Efficient path sampling on multiple reaction channels Efficient path sampling on multiple reaction channels

2007-11-21

arxiv.org/abs/0711.3340v1

Physics

Condensed Matter

Statistical Mechanics

7 pages, 4 figures. Article submitted for the proceedings of the Conference on Computational Physics, Brussels 2007

Scientific paper

10.1016/j.cpc.2008.01.023

Due to the time scale problem, rare events are not accessible by straight forward molecular dynamics. The presence of multiple reaction channels complicates the problem even further. The feasibility of the standard free energy based methods relies strongly on the success in finding a proper reaction coordinate. This can be very difficult task in high-dimensional complex systems and even more if several distinct reaction channels exist. Moreover, even if a proper reaction coordinate can be found, ergodic sampling will be a challenge. In this article, we discuss the recent advancements of path sampling methods to tackle this problem. We argue why the path sampling methods, via the transition interface sampling technique, is less sensitive to the choice of reaction coordinate. Moreover, we review a new algorithm, parallel path swapping, that can dramatically improve the ergodic sampling of trajectories for the multiple reaction channel systems.

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