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DynDen: Assessing convergence of molecular dynamics simulations of interfaces

Degiacomi, Matteo T. and Tian, Shansi and Greenwell, H. Chris and Erastova, Valentina (2021) 'DynDen: Assessing convergence of molecular dynamics simulations of interfaces.', Computer Physics Communications, 269 . p. 108126.


Molecular dynamics is a simulation technique used to predict the physical properties of systems based on their chemical structure and evolution of their atomic constituents. For these predictions to be reliable, it is critical that the simulation has reached convergence, whereby representative sampling of the phase space has been gathered. We show that the commonly used root mean square deviation is an unsuitable convergence descriptor for systems featuring surfaces and interfaces. We then present an effective criterion, embodied in the analysis tool DynDen, based on convergence of the linear partial density of all components in the simulation. With a varierty of examples we demonstrate the usage of DynDen for the accessment of convergence, as well as for identification of slow dynamical processes, which can be easily missed with conventional analysis.

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Publisher statement:© 2021 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (
Date accepted:22 July 2021
Date deposited:24 August 2021
Date of first online publication:05 August 2021
Date first made open access:24 August 2021

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