Title: Efficient path sampling on multiple reaction channels
Authors: Van Erp, Titus # ×
Issue Date: Jul-2008
Publisher: Elsevier science bv
Series Title: Computer physics communications vol:179 issue:1-3 pages:34-40
Abstract: 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. 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. (C) 2008 Elsevier B.V. All rights reserved.
ISSN: 0010-4655
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Centre for Surface Chemistry and Catalysis
× corresponding author
# (joint) last author

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