Coarse-Graining in Interaction Space: A Systematic Approach for Replacing Long-Range Electrostatics with Short-Range Potentials

详细信息    查看全文

• 作者：Sergei Izvekov ; Jessica M. J. Swanson ; Gregory A. Voth
• 刊名：Journal of Physical Chemistry B
• 出版年：2008
• 出版时间：April 17, 2008
• 年：2008
• 卷：112
• 期：15
• 页码：4711 - 4724
• 全文大小：470K
• 年卷期：v.112,no.15(April 17, 2008)
• ISSN：1520-5207

文摘

A short-range effective potential for long-range electrostatic interactions in homogeneously disorderedcondensed phase systems has been determined with a novel approach to coarse-graining in interaction space.As opposed to coarse-graining the system resolution, this approach "coarsens" the system's interactions bymapping multiple configurations of an accurate long-range atomistic potential onto a more efficient, short-range effective potential with a force-matching (FM) method. Developing an empirical potential in this manneris fundamentally different from existing strategies because it utilizes condensed-phase (as opposed to gas-phase) atomistic interactions to determine general pair potentials defined on distance meshes (as opposed tofitting predetermined functional forms). The resulting short-range (~10 Å) effective potential reproducesstructural, dynamical, and many thermodynamic properties of liquid water, ions in water, and hydrophobesin water, with unprecedented accuracy. The effective potential is also shown to be transferable to a nonaqueousmolten salt system. With continued development, such effective potentials may provide an accurate and highlyefficient alternative to Ewald-based long-range electrostatics methods.