Development of a coarse-grained water forcefield via multistate iterative Boltzmann inversion.
Development of a coarse-grained water forcefield via multistate iterative Boltzmann inversion.
复制标题
通过多态迭代玻尔兹曼反演开发粗粒度水力场。
DOI：
10.1007/978-981-10-1128-3_3
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发表时间：
2016
期刊：
影响因子：
--
通讯作者：
McCabe,Clare
中科院分区：
文献类型：
--
作者：
Moore,TimothyC;Iacovella,ChristopherR;McCabe,Clare
利用多态迭代Boltzmann反演法建立了一个粗颗粒水模型。在前人工作的基础上，k-均值算法被用来动态地将多个水分子映射到单个粗粒化的珠子上，从而允许使用基于结构的粗粒化方法。该模型与液态水的体相和界面性质相匹配，改进了以往采用单态迭代Boltzmann反演的方法。该模型准确地再现了305℃和1.0℃时水的密度和结构关联式，305℃时液滴的稳定性，并且在生理条件下几乎没有结晶的趋势。这项工作还说明了使用多态迭代Boltzmann反演来获得普遍适用的粗粒力场的几个优点。
A coarse-grained water model is developed using multistate iterative Boltzmann inversion. Following previous work, thek-means algorithm is used to dynamically map multiple water molecules to a single coarse-grained bead, allowing the use of structure-based coarse-graining methods. The model is derived to match the bulk and interfacial properties of liquid water and improves upon previous work that used single state iterative Boltzmann inversion. The model accurately reproduces the density and structural correlations of water at 305 K and 1.0 atm, stability of a liquid droplet at 305 K, and shows little tendency to crystallize at physiological conditions. This work also illustrates several advantages of using multistate iterative Boltzmann inversion for deriving generally applicable coarse-grained forcefields.