title: Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials.
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.
authors.affiliation: 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.
authors.forename: Peijun
authors.initials: P
authors.lastname: Xu
authors.forename: Hujun
authors.initials: H
authors.lastname: Shen
authors.forename: Lu
authors.initials: L
authors.lastname: Yang
authors.forename: Yang
authors.initials: Y
authors.lastname: Ding
authors.forename: Beibei
authors.initials: B
authors.lastname: Li
authors.forename: Ying
authors.initials: Y
authors.lastname: Shao
authors.forename: Yingchen
authors.initials: Y
authors.lastname: Mao
authors.forename: Guohui
authors.initials: G
authors.lastname: Li