AI Article Synopsis
- - The study explores coarse-grained models of liquids like CH(3)SH, CH(3)CHO, and CHCl(3), focusing on their ability to mimic results from more detailed atomistic models while saving on computational time.
- - Anisotropic Gay-Berne and electric multipole potentials are used in the coarse-grained approach, showing that it can qualitatively match findings from the atomistic model (AMOEBA force field).
- - The effectiveness of the coarse-grained model heavily relies on the precise definition of the anisotropic GB particles and the proper selection of EMP sites, making attention to these details critical for accuracy.
Article 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.
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| http://dx.doi.org/10.1007/s00894-012-1562-5 | DOI Listing |
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