Numerical experiments for reframing the coupling force of adaptive resolution simulation in terms of the Liouville-type hierarchy for open systems

In this dataset, we verify the theoretical claims issued in our recent publication that offers a novel perspective on the coupling force employed to compensate the interface artifacts prevalent in adaptive resolution simulations (AdResS) of open many-particle systems. There, we showed that a substantial part of this “thermodynamic force” could be framed in terms of the theoretical model of the Liouville-type hierarchy for open systems. This enabled the analysis for dependencies of the thermodynamic force on important simulation parameters, which was taken to inspire both simplifications for the numerical calculation of the thermodynamic force and new criteria for its validation adequate to the interfacial nature of the problem. The data was obtained in AdResS simulations of the atomistic supercritical Lennard-Jones fluid at three different thermodynamic states carried out with the C++ software package Multi Resolution Molecular Dynamics (MRMD).