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

Peijun Xu; Hujun Shen; Lu Yang; Yang Ding; Beibei Li; Ying Shao; Yingchen Mao; Guohui Li

doi:10.1007/s00894-012-1562-5

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

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

Authors

Peijun Xu¹, Hujun Shen, Lu Yang, Yang Ding, Beibei Li, Ying Shao, Yingchen Mao, Guohui Li

Affiliation

¹ 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.

PMID: 22961621
DOI: 10.1007/s00894-012-1562-5

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.

Publication types

Research Support, Non-U.S. Gov't