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Transition Events in Butane Simulations: Similarities Across Models

Daniel M. Zuckerman·Thomas B. Woolf
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Abstract

From a variety of long simulations of all-atom butane using both stochastic and fully-solved molecular dynamics, we have uncovered striking generic behavior which also occurs in one-dimensional systems. We find an apparently universal distribution of transition event durations, as well as a characteristic speed profile along the reaction coordinate. An approximate analytic distribution of event durations, derived from a one-dimensional model, correctly predicts the asymptotic behavior of the universal distribution for both short and long durations.

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Daniel M. Zuckerman, Thomas B. Woolf. 2001-07-27. Transition Events in Butane Simulations: Similarities Across Models. https://doi.org/10.1063/1.1433501

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