Adaptive Resolution Molecular Dynamics Technique: Down to the Essential
In: The Journal of Chemical Physics 149, 024104 (2018); (2018)
Online
report
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.
Comment: Accepted in Journal of Chemical Physics
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Adaptive Resolution Molecular Dynamics Technique: Down to the Essential
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Autor/in / Beteiligte Person: | Krekeler, Christian ; Agarwal, Animesh ; Junghans, Christoph ; Praprotnik, Matej ; Site, Luigi Delle |
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Quelle: | The Journal of Chemical Physics 149, 024104 (2018); (2018) |
Veröffentlichung: | 2018 |
Medientyp: | report |
DOI: | 10.1063/1.5031206 |
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