开放系统的分子动力学：平均场粒子库的构造
Molecular dynamics of open systems: construction of a mean-field particle reservoir
摘要：
开放分子系统的模拟需要显式或隐式的能量和粒子库。尽管在感兴趣的区域中期望全原子分辨率，但是在库的实现中存在一些自由度。在这里，我们构建了一个组合，明确的水库接口的原子区域与区域的点状，非相互作用的粒子（示踪剂）嵌入在一个热力学平均场。示踪剂分子在进入原子区域时获得原子分辨率并与该环境平衡，而原子分子在穿过原子边界后成为受有效平均场势支配的示踪剂。该方法被广泛测试的热力学，结构和动态性质的液态水。概念和数值优势的程序，以及新的观点强调和讨论。
英文摘要：
The simulation of open molecular systems requires explicit or implicit reservoirs of energy and particles. Whereas full atomistic resolution is desired in the region of interest, there is some freedom in the implementation of the reservoirs. Here, we construct a combined, explicit reservoir by interfacing the atomistic region with regions of point-like, non-interacting particles (tracers) embedded in a thermodynamic mean field. The tracer molecules acquire atomistic resolution upon entering the atomistic region and equilibrate with this environment, while atomistic molecules become tracers governed by an effective mean-field potential after crossing the atomistic boundary. The approach is extensively tested on thermodynamic, structural, and dynamic properties of liquid water. Conceptual and numerical advantages of the procedure as well as new perspectives are highlighted and discussed.
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