在小的非均匀分子动力学系综中保持均分定理
Maintaining the equipartition theorem in small heterogeneous molecular dynamics ensembles
摘要：
最近已经报道了在具有周期性边界条件的分子动力学模拟中违反均分定理[Shirts等人，J.Chem.Phys.125，164102（2006）]。这种效应与质心动量守恒有关。在这里，我们提出了一个波动质心分子动力学方法（FCMMD）来解决这个问题。使用类比系统与周围环境交换动量，我们制定出-并通过模拟验证-波动应添加到系统的速率的表达式。FCMMD内的均分的恢复，然后显示在平衡以及超出平衡的线性响应制度。
英文摘要：
It has been reported recently that the equipartition theorem is violated in molecular dynamics simulations with periodic boundary condition [Shirts et al, J. Chem. Phys. 125, 164102 (2006)]. This effect is associated with the conservation of the center of mass momentum. Here, we propose a fluctuating center of mass molecular dynamics approach (FCMMD) to solve this problem. Using the analogy to a system exchanging momentum with its surroundings, we work out --and validate via simulations-- an expression for the rate at which fluctuations shall be added to the system. The restoration of equipartition within the FCMMD is then shown both at equilibrium as well as beyond equilibrium in the linear response regime.
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