水的联合原子模拟中有效恒温器的自底向上推导
Bottom-up derivation of an effective thermostat for united atoms simulations of water
摘要：
本文导出了水的Langevin型联合原子模型中的有效相互作用。相互作用是从简单点电荷水的详细分子动力学模拟的轨迹确定的。一个标准的方法是用来估计保守的相互作用，而一个新的“自下而上”的方法是用来确定有效的耗散和随机相互作用。我们表明，相比标准的联合原子模型，粗粒模型的输运性质显着改善所导出的耗散和随机相互作用的引入。结果进行了比较，以前的研究，其中一个“自上而下”的方法被用来获得与简单的点电荷水模型相一致的传输特性。
英文摘要：
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.
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