The previously developed multiscale method for concurrently coupling atomistic and continuum hydrodynamic representations of the same chemical substance is extended to consistently incorporate the Langevin‐type thermostat equations in the model. This allows not only to preserve the mass and momentum conservation laws based on the two‐phase flow analogy modeling framework but also to capture the correct local fluctuations and temperature in the pure atomistic region of the hybrid model. Numerical results for the test problem of equilibrium isothermal fluctuations of SPC/E water are presented. Advantages of using local thermostat equations adjusted for the multiresolution model for accurately capturing of the local water density in the atomistic part of the hybrid simulation domain are discussed. Comparisons with the reference pure all‐atom molecular dynamics simulations in GROMACS show that the suggested hybrid models are by a factor of 5–20 faster depending on the simulation domain size.

中文翻译：

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恒温一致全耦合分子动力学—广义波动流体力学模型

扩展了先前开发的用于同时耦合同一化学物质的原子和连续流体动力学表示的多尺度方法，以在模型中一致地合并Langevin型恒温器方程式。这不仅可以基于两相流类比建模框架保留质量和动量守恒定律，而且还可以捕获混合模型纯原子区域中的正确局部波动和温度。给出了SPC / E水平衡等温波动测试问题的数值结果。讨论了使用针对多分辨率模型调整的局部恒温器方程的优势，以便在混合模拟域的原子性部分中准确捕获局部水密度。