标题： 自下而上的联合原子水模拟有效恒温器推导 显示英文标题

标题： Bottom-up derivation of an effective thermostat for united atoms simulations of water

摘要： 在本文中，我们推导了水的朗之万型统一原子模型中的有效成对相互作用。 这些相互作用是根据简单点电荷水的详细分子动力学模拟轨迹确定的。 对于保守相互作用的估计使用了标准方法，而用于确定有效耗散和随机相互作用的方法是一种新的“自下而上”方法。 我们证明，与标准统一原子模型相比，通过引入推导出的耗散和随机相互作用，粗粒化模型的输运性质得到了显著改善。 结果与之前的一项研究进行了比较，其中使用了“自上而下”的方法来获得与简单点电荷水模型一致的输运性质。 显示英文摘要

摘要： In this article we derive the effective pairwise interactions in a Langevin type united atoms model of water. The interactions are determined from the trajectories of a detailed molecular dynamics simulation of simple point charge water. A standard method is used for estimating the conservative interaction, whereas a new "bottom-up" method is used to determine the effective dissipative and stochastic interactions. We demonstrate that, when compared to the standard united atoms model, the transport properties of the coarse-grained model is significantly improved by the introduction of the derived dissipative and stochastic interactions. The results are compared to a previous study, where a "top-down" approach was used to obtain transport properties consistent with those of the simple point charge water model.