Related Experiment Video
Updated: Feb 25, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations
Leif C Kröger1, Wassja A Kopp1, Malte Döntgen1
1Chair of Technical Thermodynamics, RWTH Aachen University , D-52062 Aachen, Germany.
Abstract:
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.
Related Concept Videos
Propagation of Uncertainty from Systematic Error
Uncertainty: Overview
Propagation of Uncertainty from Random Error
Uncertainty: Confidence Intervals
Uncertainty in Measurement: Accuracy and Precision

