Title: Simultaneous computation of free energies and kinetics of rare events
Authors: Moroni, D ×
Van Erp, Titus
Bolhuis, PG #
Issue Date: May-2005
Publisher: Published by the American Physical Society through the American Institute of Physics
Series Title: Physical Review E, Statistical, nonlinear, and soft matter physics vol:71 issue:5
Article number: 056709
Abstract: We introduce a method to evaluate simultaneously the reaction rate constant and the free energy profile of a process in a complex environment. The method employs the partial path transition interface sampling technique we recently developed for the calculation of rate constants in diffusive systems. We illustrate the applicability of the technique by studying a simple dimer in a repulsive fluid, and show that the free energy can be obtained at no additional computational cost.
ISSN: 1539-3755
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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