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Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials |
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| Authors: | Peijun Xu Hujun Shen Lu Yang Yang Ding Beibei Li Ying Shao Yingchen Mao Guohui Li |
| Institution: | 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 2. School of Physics and Electronic Technology, Liaoning Normal University, Dalian, 116029, Liaoning Province, People’s Republic of China 3. Physics of Department, Dalian Maritime University, Dalian, 116026, Liaoning Province, People’s Republic of China |
| Abstract: | Coarse-grained studies of CH3SH, CH3CHO and CHCl3 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. Comparison of vdW intermolecular interaction energies calculated from the CG and all-atom simulations for CH3SH homo-dimers |
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