IWNET12
IWNET12
Dynamical Rare event simulation techniques for equilibrium and non-
equilibrium systems
Titus van Erp1,2
1 Centre of Surface Science and Catalysis, KU Leuven, Belgium
2 Department of Chemistry Norwegian University of Science and Technology N-7491 Trondheim, Norway
Abstract
I give an overview of rare event simulation techniques to generate dynamical pathways across high free energy
barriers. The methods on which I will concentrate are the reactive ux approach, transition path sampling,
(replica-exchange) transition interface sampling, partial path sampling/milestoning, and forward ux sampling.
These methods have in common that they aim to simulate true molecular dynamics trajectories at a much
faster rate than naive brute force molecular dynamics. The advantages and disadvantages of these methods
are discussed and compared for a simple one-dimensional test system. These numerical results reveal some
important pitfalls of the present non-equilibrium methods that have no easy solution and show that caution is
necessary when interpreting their results.
References
[1] Titus S. van Erp, Advances in Chemical Physics, Vol. 151, p 27 (2012).
E-mail: Titus.VanErp@biw.kuleuven.be

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