Communication: κ-dynamics--an exact method for accelerating rare event classical molecular dynamics.
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.
Department of Chemistry and Biochemistry and Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712-0165, USA.
Chun-Yaung
CY
Lu
Dmitrii E
DE
Makarov
Graeme
G
Henkelman