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- W43346929 abstract "This chapter describes the methods for simulating systems with strong energy barriers. It discusses two distinct problems. The first concerns systems in which energy barriers form bottlenecks in phase space. Barrier crossings are sufficiently infrequent that one must invent new methods for the computer simulation of such systems. The reactive-flux methodology allows to simulate such systems and to study thereby chemical reaction dynamics in condensed systems. The second problem involves systems without strong barriers but with multiple time scales. The major goal is to develop methods for efficiently simulating the dynamics of such systems. The chapter also describes several methods for determining the equilibrium properties of such systems. One method involves introducing anisotropic masses. This is Bennett's mass-tensor dynamics. The other methods are based on a biased sampling of displacements in Monte Carlo simulations." @default.
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- W43346929 date "1985-01-01" @default.
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- W43346929 title "Molecular Dynamics and Monte Carlo Simulations of Rare Events" @default.
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- W43346929 doi "https://doi.org/10.1016/b978-0-12-123420-1.50018-5" @default.
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