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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structure and Dynamics of the TIP3P, SPE, and SPC/E Water Models at 298 K
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Structure and Dynamics of the TIP3P, SPE, and SPC/E Water Models at 298 K

机译：TIP3P，SPE和SPC / E水模型在298 K时的结构和动力学

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摘要

Molecular dynamics simulations of five water models, the TIP3P (original and modified), SPC (original and refined), and SPC/E (original), were performed using the CHARMM molecular mechanics progran. All simulations were carried out in the microcanonical NVEensemble, using 901 water molecules in a cubic simulation cell furnished with periodic boundary conditions at 298 K. The SHAKE algorithm was used to keep water molecules rigid. Nanosecond trajectories were calculated with all water models for high statistical accuracy. The characteristic self-diffusion coefficients D and radial distribution functions, g_(OO), g_(OH) and g_(HH) for all five water models were determined and compared to experimental data. The effects of velocity rescaling on the self-diffusion coefficient D were examined. All these empirical water models used in this study are similar by having three interaction sites, but the small differences in their pair potentials composed of Lennard-Jones (LJ) and Coulombic terms give significant differenes in the calculated self-diffusion coefficients, and in the height of the second peak of the radial distribution function g_(OO).
机译：使用CHARMM分子力学程序对五个水模型（TIP3P（原始和改进），SPC（原始和精制）和SPC / E（原始））进行了分子动力学模拟。所有模拟都是在微规范NVEensemble中进行的，在配备298 K周期性边界条件的立方模拟单元中使用901个水分子。使用SHAKE算法保持水分子的刚性。纳秒轨迹是使用所有水模型计算出来的，以实现高统计精度。确定了所有五个水模型的特征自扩散系数D和径向分布函数g_（OO），g_（OH）和g_（HH）并与实验数据进行了比较。研究了速度缩放对自扩散系数D的影响。本研究中使用的所有这些经验水模型都相似，具有三个相互作用位点，但由Lennard-Jones（LJ）和库仑比项组成的对势中的细微差异在计算的自扩散系数和径向分布函数g_（OO）的第二个峰的高度。

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