Adaptive Resolution Molecular Dynamics Technique: Down to the Essential
arXiv:1806.09870 · 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 (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.
arXiv commentAccepted in Journal of Chemical Physics
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Cited by in corpus (10)
- Molecular dynamics of open systems: construction of a mean-field particle reservoir
- Open Systems out of Equilibrium: Theory and Simulation
- Liouville-type equations for the n-particle distribution functions of an open system
- Thermodynamic relations at the coupling boundary in adaptive resolution simulations for open systems
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- Reduced-variance orientational distribution functions from torque sampling
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