Hybrid quantum mechanical molecular mechanical fluctuating charge models for condensed phase simulations
Hybrid quantum mechanical molecular mechanical fluctuating charge models for condensed phase simulations
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DOI：
10.1080/00268979709482774
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发表时间：
1997-08-10
影响因子：
1.7
通讯作者：
Field, MJ
中科院分区：
文献类型：
--
作者：
Field, MJ
混合量子力学/分子力学势已被证明是模拟凝聚相系统中许多过程的有力工具，因此，目前有许多关于如何改进它们的研究。最近关注的一个领域是包含了对分子力学区域中的原子的极化效应，这已被证明对某些性质的计算是重要的。处理这种效应的一种方法是使用偶极极化率模型。然而，另一种在许多方面更简单的方法是基于电负性均衡原理的。本文采用波动电荷模型和电负性均衡来描述体系分子力学区域内的静电相互作用，提出了一些混合势。这些模型很容易实现，并通过对一些简单的溶液相系统的应用来说明它们的用途。
Hybrid quantum mechanical/molecular mechanical potentials have proved to be powerful tools for the simulation of many processes in condensed phase systems and, as a result, there is much current research into how they can be improved. An area of recent attention has been the inclusion of polarization effects on the atoms in the molecular mechanical region which have been shown to be important for the calculation of certain properties. One way to treat such effects is with a dipole polarizability model. However, an alternative and, in many ways, simpler method is available that is based upon the principle of electronegativity equalization. In this paper a number of hybrid potentials are presented that employ a fluctuating charge model and electronegativity equalization to describe the electrostatic interactions in the molecular mechanical region of the system. The models are straightforward to implement and their use is illustrated with applications to some simple solution phase systems.