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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14 July 2018
Research Article|
July 12 2018
Adaptive resolution molecular dynamics technique: Down to the essential
Christian Krekeler;
Christian Krekeler
1
Institute for Mathematics, Freie Universität Berlin
, Berlin, Germany
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Animesh Agarwal;
Animesh Agarwal
2
Theoretical Biology and Biophysics Group
, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
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Christoph Junghans
;
Christoph Junghans
3
Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory
, Los Alamos, New Mexico 87545, USA
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Matej Praprotnik
;
Matej Praprotnik
4
Laboratory for Molecular Modeling, National Institute of Chemistry
, Hajdrihova 19, SI-1001 Ljubljana, Slovenia
and Department of Physics, Faculty of Mathematics and Physics, University of Ljubljana
, Jadranska 19, SI-1000 Ljubljana, Slovenia
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Luigi Delle Site
Luigi Delle Site
a)
1
Institute for Mathematics, Freie Universität Berlin
, Berlin, Germany
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a)
Electronic mail: luigi.dellesite@fu-berlin.de
J. Chem. Phys. 149, 024104 (2018)
Article history
Received:
March 29 2018
Accepted:
June 25 2018
Citation
Christian Krekeler, Animesh Agarwal, Christoph Junghans, Matej Praprotnik, Luigi Delle Site; Adaptive resolution molecular dynamics technique: Down to the essential. J. Chem. Phys. 14 July 2018; 149 (2): 024104. https://doi.org/10.1063/1.5031206
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