Adaptive resolution molecular dynamics technique: Down to the essential

Christian Krekeler; Animesh Agarwal; Christoph Junghans; Matej Praprotnik; Luigi Delle Site

doi:10.1063/1.5031206

Adaptive resolution molecular dynamics technique: Down to the essential

J Chem Phys. 2018 Jul 14;149(2):024104. doi: 10.1063/1.5031206.

Authors

Christian Krekeler¹, Animesh Agarwal², Christoph Junghans³, Matej Praprotnik⁴, Luigi Delle Site¹

Affiliations

¹ Institute for Mathematics, Freie Universität Berlin, Berlin, Germany.
² Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
³ Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
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.

PMID: 30007373
DOI: 10.1063/1.5031206

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.