Exact rate calculations by trajectory parallelization and tilting

Eric Vanden Eijnden, Maddalena Venturoli

Research output: Contribution to journalArticle

Abstract

A sampling procedure to compute exactly the rate of activated processes arising in systems at equilibrium or nonequilibrium steady state is presented. The procedure is a generalization of the method proposed in [A. Warmflash, J. Chem. Phys. 127, 154112 (2007); A. Dickson, J. Chem. Phys. 130, 074104 (2009)] in which one performs simulations restricted into cells by using a reinjection rule at the boundaries of the cells which is consistent with the exact probability fluxes through these boundaries. Our generalization uses results from transition path theory which indicate how to tilt the dynamics to calculate reaction rates.

Original languageEnglish (US)
Article number044120
JournalJournal of Chemical Physics
Volume131
Issue number4
DOIs
StatePublished - 2009

Fingerprint

Reaction rates
Trajectories
trajectories
Fluxes
Sampling
cells
reaction kinetics
sampling
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Exact rate calculations by trajectory parallelization and tilting. / Vanden Eijnden, Eric; Venturoli, Maddalena.

In: Journal of Chemical Physics, Vol. 131, No. 4, 044120, 2009.

Research output: Contribution to journalArticle

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