A hybrid QM/MM method employing real space grids for QM water in the TIP4P water solvents
A hybrid QM/MM method employing real space grids for QM water in the TIP4P water solvents
复制标题
采用真实空间网格的混合 QM/MM 方法，用于 TIP4P 水溶剂中的 QM 水
DOI：
10.1002/jcc.1082
复制
发表时间：
2001
影响因子：
3
通讯作者：
T. Nitta
中科院分区：
文献类型：
--
作者：
Hideaki Takahashi;Takumi Hori;Hideaki Hashimoto;T. Nitta
提出了一种新型的混合量子力学（QM）/分子力学（MM）方法，该方法采用真实的空间网格作为QM子系统来研究水凝聚相的化学反应。所有的哈密顿矩阵元，包括由MM沃茨上的点电荷形成的电场，表示在真实的空间。详细的实际实施。计算了水的溶质极化、溶剂化结构和溶剂化能，并将计算结果与实验结果和其他基于LCAO的QM/MM方法进行了比较。结果表明，真实的空间网格QM/MM方法是足够的和上级的QM水在水溶液中的极化的描述以及在气相中。经典的水溶剂的溶剂化结构也可以用这种方法正确地再现。此外，在分布式存储器架构上实现了代码的并行化，并且证明了真实的空间网格方法由于Hamilton运算在真实的空间中的局部化而适合于高性能并行计算。John Wiley & Sons，Inc. J Comput Chem 22：1252-1261，2001
A novel hybrid quantum mechanical (QM)/molecular mechanical (MM) approach that employs the real‐space grids for the QM subsystem is proposed for investigating chemical reactions in an aqueous condensed phase. All of the Hamiltonian matrix elements including electric fields formed by the point charges on MM waters is represented in the real space. Details of the practical implementations are presented. The solute polarization, solvation structure, and the solvation energy of a water are computed, and the results are compared with those obtained by experiments and other QM/MM approaches that used the LCAO basis. It is shown that the real‐space grid QM/MM method is adequate and superior for the description of the polarization of QM water in a water solution as well as in the gas phase. Solvation structures of classical water solvents are also properly reproduced by this method. Further, parallelization of the code is implemented on a distributed memory architecture, and it is demonstrated that the real‐space grid approach is suitable for the high‐performance parallel computing due to the localization of Hamiltonian operations in the real space. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1252–1261, 2001