2018/06/26 by Christian Krekeler, Animesh Agarwal, Christoph Junghans +2 · 1 citation
Physics and Astronomy · #cond-mat.mes-hall #cond-mat.soft #cond-mat.stat-mech #physics.chem-ph #physics.comp-ph
paper · pdf · doi:10.1063/1.5031206
published as The Journal of Chemical Physics 149, 024104 (2018) · Accepted in Journal of Chemical Physics
arxiv created 2018/06/26 · arxiv updated 2018/07/16
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.