Coarse-graining in interaction space: a systematic approach for replacing long-range electrostatics with short-range potentials.
作者： Sergei Izvekov , Jessica M. J. Swanson , Gregory A. Voth
DOI: 10.1021/JP710339N
关键词: Space (mathematics) 、 Statistical physics 、 Computational chemistry 、 Electrostatics 、 Development (differential geometry) 、 Range (mathematics) 、 Granularity 、 Molten salt 、 Chemistry 、 Phase (matter) 、 Polygon mesh
摘要: A short-range effective potential for long-range electrostatic interactions in homogeneously disordered condensed phase systems has been determined with a novel approach to coarse-graining interaction space. As opposed the system resolution, this "coarsens" system's by mapping multiple configurations of an accurate atomistic onto more efficient, force-matching (FM) method. Developing empirical manner is fundamentally different from existing strategies because it utilizes condensed-phase (as gas-phase) determine general pair potentials defined on distance meshes fitting predetermined functional forms). The resulting ( approximately 10 A) reproduces structural, dynamical, and many thermodynamic properties liquid water, ions hydrophobes unprecedented accuracy. also shown be transferable nonaqueous molten salt system. With continued development, such may provide highly efficient alternative Ewald-based electrostatics methods.
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