Adaptive resolution molecular dynamics technique: Down to the essential

The Journal of Chemical Physics
C KrekelerL Delle Site

Abstract

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 setup 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 setups, which employ switching functions in the coupling region.

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Citations

Jan 12, 2019·Physical Chemistry Chemical Physics : PCCP·Thomas D PotterMark R Wilson
Jan 18, 2020·Annual Review of Food Science and Technology·Fernando Luís Barroso da SilvaErik E Santiso
Sep 17, 2020·The Journal of Chemical Physics·R Ebrahimi ViandL Delle Site
Sep 17, 2020·The Journal of Chemical Physics·G J Agur SevinkIgnacio Pagonabarraga
Aug 10, 2020·Scientific Reports·Nicholas LubbersHari S Viswanathan
Mar 11, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Marco OestereichGregor Diezemann
Oct 29, 2019·Journal of Chemical Theory and Computation·Tarak KarmakarMichele Parrinello
Aug 29, 2018·The Journal of Physical Chemistry. B·M G GuenzaI Y Lyubimov
Sep 25, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Luigi Delle Site

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