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

摘要

Coarse-grained studies of CH_3SH, CH_3CHO and CHCl_3 liquids, based on anisotropic Gay-Berne (GB) and electric multipole potentials (EMP), demonstrate that the coarsegrained model is able to qualitatively reproduce the results obtained from the atomisticmodel (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.