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.
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Acknowledgments
This work is supported by the National High-tech Research and Development Program (2009AA01A137), the National Natural Science Foundation of China (31070641/ C050101), and “Hundred Talents Program of the Chinese Academy Sciences”. The work of Y. S. is also supported by the Fundamental Research Funds for the Central Universities of China (2011QN151).
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Peijun Xu and Hujun Shen contributed equally to this work
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Xu, P., Shen, H., Yang, L. et al. Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials. J Mol Model 19, 551–558 (2013). https://doi.org/10.1007/s00894-012-1562-5
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DOI: https://doi.org/10.1007/s00894-012-1562-5