Efficient parametrization of complex molecule–surface force fields
Efficient parametrization of complex molecule–surface force fields
复制标题
复杂分子表面力场的有效参数化
DOI：
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发表时间：
2015
影响因子：
3
通讯作者：
A. Shluger
中科院分区：
文献类型：
--
作者：
D. Gao;F. F. Canova;M. Watkins;A. Shluger
我们提出了一种从从头算数据中提取复杂分子表面力场的有效方案。使用CP2K中的量子力学/分子力学方案实现的2D周期嵌入板模型，降低了生产足够的拟合库的成本。然后将这些结果与遗传算法(GA)方法结合使用，以优化描述此类系统所需的大参数集。推导出的势能很好地再现用密度泛函理论计算的吸附几何构型和吸附能。最后，我们讨论了在创建足够的拟合库、确定遗传算法的优化是否已经完成以及这种力场对类似分子的可转移性方面的挑战。©2015 Wiley期刊，Inc.
We present an efficient scheme for parametrizing complex molecule–surface force fields from ab initio data. The cost of producing a sufficient fitting library is mitigated using a 2D periodic embedded slab model made possible by the quantum mechanics/molecular mechanics scheme in CP2K. These results were then used in conjunction with genetic algorithm (GA) methods to optimize the large parameter sets needed to describe such systems. The derived potentials are able to well reproduce adsorption geometries and adsorption energies calculated using density functional theory. Finally, we discuss the challenges in creating a sufficient fitting library, determining whether or not the GA optimization has completed, and the transferability of such force fields to similar molecules. © 2015 Wiley Periodicals, Inc.
影响因子：
5.5
作者：
Best, Robert B.;Zhu, Xiao;Shim, Jihyun;Lopes, Pedro E. M.;Mittal, Jeetain;Feig, Michael;MacKerell, Alexander D., Jr.
通讯作者：
MacKerell, Alexander D., Jr.
影响因子：
3
作者：
Larsson, Henrik R.;van Duin, Adri C. T.;Hartke, Bernd
通讯作者：
Hartke, Bernd