Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations.

Reactive molecular dynamics (MD) simulations are a versatile tool which allow for studying reaction pathways and rates simultaneously. However, most reactions will be observed only a few times in such a simulation due to computational limitations or slow kinetics, and it is unclear how this will influence the obtained rate constants. Therefore, we propose a method based on the Poisson distribution to assess the statistical uncertainty of reaction rate constants obtained from reactive MD simulations.