Title: Reaction rate calculation by parallel path swapping
Authors: Van Erp, Titus # ×
Issue Date: Jun-2007
Publisher: American physical soc
Series Title: Physical review letters vol:98 issue:26
Article number: 268301
Abstract: The efficiency of path sampling simulations can be improved considerably using the approach of path swapping. For this purpose, we devise a new algorithmic procedure based on the transition interface sampling technique. In the same spirit of parallel tempering, paths between different ensembles are swapped, but the role of temperature is here played by the interface position. We test the method on the denaturation transition of DNA using the Peyrard-Bishop-Dauxois model. We find that the new algorithm gives a reduction of the computational cost by a factor of 20.
ISSN: 0031-9007
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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