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.

中文翻译：

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自适应分辨率分子动力学技术：精简至上

我们调查热力学（TD）力的作用，作为有效和准确的自适应分辨率算法的必要和充分的技术成分。在自适应分辨率分子动力学设置的耦合区域中施加的这种力确保了原子分辨的区域和粗粒度区域之间的热力学平衡，从而允许分子的正确交换。我们用数值方法证明，对于与液态水和1,3-二甲基咪唑鎓氯化物离子液体相关的系统，TD力和恒温器的共同作用可提供计算有效且数值精确的模拟，这超出了当前自适应分辨率设置的能力。在耦合区域采用开关功能。