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/content/aip/journal/jcp/133/20/10.1063/1.3514030
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/content/aip/journal/jcp/133/20/10.1063/1.3514030
2010-11-30
2016-09-29

Abstract

κ-dynamics is an accelerated molecular dynamics method for systems with slow transitions between stable states. Short trajectories are integrated from a transition state separating a reactant state from products. The first trajectory found that leads directly to a product without recrossing the transition state and starts in the reactant state is followed. The transition time is drawn from a distribution given by the transition state theory rate and the number of attempted trajectories. Repeating this procedure from each state visited gives a statistically exact state-to-state trajectory.

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