Generalized coarse-grained model based on point multipole and Gay-Berne potentials
Generalized coarse-grained model based on point multipole and Gay-Berne potentials
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DOI：
10.1063/1.2244553
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发表时间：
2006-08-14
影响因子：
4.4
通讯作者：
Ren, Pengyu
中科院分区：
文献类型：
--
作者：
Golubkov, Pavel A.;Ren, Pengyu
本文提出了一种基于电点多极展开和Gay-Berne的一般粗粒分子力学模型[J]。化学。物理学报，74,3316(1981)]电位。通过将分子视为软单轴椭球，通过广义各向异性Gay-Berne函数相互作用，实现了范德华势的粗粒化。电荷分布由点多极展开表示，包括质心处的点电荷、偶极矩和四极矩。Gay-Berne势和点多极势在由全原子对应物的惯性系定义的局部参考系中组合。粗粒度模型已应用于苯和甲醇等分子液体的刚体分子动力学模拟。计算效率提高了几个数量级，计算结果与全原子模型和实验数据基本吻合。我们还讨论了对具有氢键能力的极性分子使用点多极的意义，以及该模型对包括高电荷生物聚合物在内的广泛分子系统的适用性。(c) 2006年美国物理研究所。
This paper presents a general coarse-grained molecular mechanics model based on electric point multipole expansion and Gay-Berne [J. Chem. Phys. 74, 3316 (1981)] potential. Coarse graining of van der Waals potential is achieved by treating molecules as soft uniaxial ellipsoids interacting via a generalized anisotropic Gay-Berne function. The charge distribution is represented by point multipole expansion, including point charge, dipole, and quadrupole moments placed at the center of mass. The Gay-Berne and point multipole potentials are combined in the local reference frame defined by the inertial frame of the all-atom counterpart. The coarse-grained model has been applied to rigid-body molecular dynamics simulations of molecular liquids including benzene and methanol. The computational efficiency is improved by several orders of magnitude, while the results are in reasonable agreement with all-atom models and experimental data. We also discuss the implications of using point multipole for polar molecules capable of hydrogen bonding and the applicability of this model to a broad range of molecular systems including highly charged biopolymers. (c) 2006 American Institute of Physics.