Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
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DOI：
10.1063/1.1683075
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发表时间：
2004-05-22
影响因子：
4.4
通讯作者：
Head-Gordon, T
中科院分区：
文献类型：
--
作者：
Horn, HW;Swope, WC;Head-Gordon, T
介绍了用于Ewald技术的标准TIP4P水模型的重新参数化，相对于几种流行的非极化和极化水势，提供了水性质的整体改善。通过高精度模拟和仔细应用标准分析修正，我们表明新的TIP4P-Ew势在接近1℃时密度最大，并再现了实验体积密度和蒸发焓δ tah (vap)，在1atm下从-37.5到127℃，绝对平均误差小于1%。在0 ~ 77℃的温度下，结构性能与x射线散射强度非常吻合，自扩散系数等动力学性能与实验结果非常吻合。所使用的参数化方法可以很容易地推广到利用热力学点范围内的现有实验数据恢复任何水力场。(C) 2004年美国物理研究所。
A re-parameterization of the standard TIP4P water model for use with Ewald techniques is introduced, providing an overall global improvement in water properties relative to several popular nonpolarizable and polarizable water potentials. Using high precision simulations, and careful application of standard analytical corrections, we show that the new TIP4P-Ew potential has a density maximum at similar to1 degreesC, and reproduces experimental bulk-densities and the enthalpy of vaporization, DeltaH(vap), from -37.5 to 127 degreesC at 1 atm with an absolute average error of less than 1%. Structural properties are in very good agreement with x-ray scattering intensities at temperatures between 0 and 77 degreesC and dynamical properties such as self-diffusion coefficient are in excellent agreement with experiment. The parameterization approach used can be easily generalized to rehabilitate any water force field using available experimental data over a range of thermodynamic points. (C) 2004 American Institute of Physics.