We investigate the role of the thermodynamic (TD) force, as an essential and sufficient technical ingredient for an efficient and accurate adaptive resolution algorithm. Such a force applied in the coupling region of an adaptive resolution Molecular Dynamics (MD) set-up, assures thermodynamic equilibrium between atomistically resolved and coarse-grained regions, allowing the proper exchange of molecules. We numerically prove that indeed for systems as relevant as liquid water and 1,3-dimethylimidazolium chloride ionic liquid, the combined action of the TD force and thermostat allows for computationally efficient and numerically accurate simulations, beyond the current capabilities of adaptive resolution set-ups, which employ switching functions in the coupling region.
@article{arxiv.1806.09870,
title = {Adaptive Resolution Molecular Dynamics Technique: Down to the Essential},
author = {Christian Krekeler and Animesh Agarwal and Christoph Junghans and Matej Praprotnik and Luigi Delle Site},
journal= {arXiv preprint arXiv:1806.09870},
year = {2018}
}