COMP 29 |
| This paper presents a novel general purpose coarse-grained model based on Gay-Berne and electric point multipole potentials. Coarse-graining of van der Waals potential is achieved by treating the molecules as soft uniaxial ellipsoids interacting via generalized anisotropic Gay-Berne potential. The electric multipole expansion through the quadrupole is derived from quantum mechanics calculations and placed at the center of mass of the Gay-Berne particle. The coarse-grained model has been applied to molecular dynamics simulations of liquids, including benzene, methanol and water, as well as other systems. The computational efficiency is improved by several orders of magnitude while the results are in reasonable agreement with all-atom models and experimental data. We will discuss the development and parameterization of the coarse-grain model, results of molecular dynamics simulations, the effect of key parameters on system behavior, and the future directions of the model. |
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General Oral: Molecular Mechanics and Simulation
8:30 AM-12:05 PM, Sunday, 10 September 2006 Moscone Center -- Room 208/210, Oral
Division of Computers in Chemistry |