基于 Gay-Berne 和电多极势的有机分子液体的粗粒模拟。

Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials.

机构信息

Laboratory of Molecular Modeling and Design, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, Liaoning Province, People's Republic of China.

出版信息

J Mol Model. 2013 Feb;19(2):551-8. doi: 10.1007/s00894-012-1562-5. Epub 2012 Sep 9.

DOI:10.1007/s00894-012-1562-5

PMID:22961621

Abstract

Coarse-grained studies of CH(3)SH, CH(3)CHO and CHCl(3) liquids, based on anisotropic Gay-Berne (GB) and electric multipole potentials (EMP), demonstrate that the coarse-grained model is able to qualitatively reproduce the results obtained from the atomistic model (AMOEBA polarizable force field) and allows for significant saving in computation time. It should be pointed out that the accuracy of the coarse-grained model is very sensitive to how well the anisotropic GB particle is defined and how satisfactorily the EMP sites are chosen.

摘要

基于各向异性 Gay-Berne (GB) 和电多极势 (EMP) 的 CH(3)SH、CH(3)CHO 和 CHCl(3)液体的粗粒化研究表明，粗粒化模型能够定性地再现原子模型 (AMOEBA 极化力场) 的结果，并显著节省计算时间。应该指出的是，粗粒化模型的准确性非常敏感于如何定义各向异性 GB 粒子以及如何选择令人满意的 EMP 位置。