标题： 不同模型的水结构形成能力随温度发生变化 显示英文标题

标题： Water structure-forming capabilities are temperature shifted for different models

摘要： 存在大量用于分子模拟的水模型。 它们在再现真实水的特定特征方面各有不同，而不是其他特征，例如密度最大值的正确温度或扩散系数。 过去的分析主要集中在系综量上，而关于不同微观行为的数据很少。 在这里，我们通过引入一组考虑第二溶剂化壳构型的序参数，比较了七种广泛使用的经典水模型（SPC、SPC/E、TIP3P、TIP4P、TIP4P-Ew、TIP4P/2005 和 TIP5P）在210 K至350 K温度范围内通过氢键形成局部结构的能力。 我们发现，所有模型在温度偏移后共享相同的结构模式。 当应用此偏移时，所有模型都重叠到一条主曲线。 有趣的是，能够再现密度最大值正确位置的模型中，发现完全配位结构的稳定化程度增加，这种结构扩展至少两个溶剂化壳层。 我们的结果提供了一种自洽的原子级结构比较协议，这有助于阐明不同水模型对蛋白质结构和动力学的影响。 显示英文摘要

摘要： A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient. Past analysis mostly concentrated on ensemble quantities, while few data was reported on the different microscopic behavior. Here, we compare seven widely used classical water models (SPC, SPC/E, TIP3P, TIP4P, TIP4P-Ew, TIP4P/2005 and TIP5P) in terms of their local structure-forming capabilities through hydrogen bonds for temperatures ranging from 210 K to 350 K by the introduction of a set of order parameters taking into account the configuration of the second solvation shell. We found that all models share the same structural pattern up to a temperature shift. When this shift is applied, all models overlap onto a master curve. Interestingly, increased stabilization of fully coordinated structures extending to at least two solvation shells is found for models that are able to reproduce the correct position of the density maximum. Our results provide a self-consistent atomic-level structural comparison protocol, which can be of help in elucidating the influence of different water models on protein structure and dynamics.