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Action-derived molecular dynamics in the study of rare events

D. Passerone·M. Parrinello
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Abstract

We present a practical method to generate classical trajectories with fixed initial and final boundary conditions. Our method is based on the minimization of a suitably defined discretized action. The method finds its most natural application in the study of rare events. Its capabilities are illustrated by non-trivial examples. The algorithm lends itself to straightforward parallelization, and when combined with molecular dynamics (MD) it promises to offer a powerful tool for the study of chemical reactions.

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D. Passerone, M. Parrinello. 2001-04-11. Action-derived molecular dynamics in the study of rare events. https://doi.org/10.1103/physrevlett.87.108302

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