Computer simulations of the dielectric properties of water: Studies of the simple point charge and transferrable intermolecular potential models
Computer simulations of the dielectric properties of water: Studies of the simple point charge and transferrable intermolecular potential models
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水介电特性的计算机模拟：简单点电荷和可转移分子间势模型的研究
DOI：
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发表时间：
1989
期刊：
影响因子：
--
通讯作者：
R. Levy
中科院分区：
文献类型：
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作者：
H. Alper;R. Levy
对刚性简单点电荷（SPC）和可转移分子间势4P（TIP4P）水模型在反应场边界条件下进行了一系列超长时间的分子动力学模拟。对应于这些模型的介电常数以两种方式进行评估：（1）通过计算在不存在外加场的情况下系统的均方偶极矩的波动，以及（2）通过评估系统对外加场的极化响应。通过这两种方法得到了一致的介电常数值。对于TIP4P水模型，计算出的介电常数e0在293 K时为1.50，与先前发表的结果一致。对于刚性SPC模型，e0在300 K下计算为1.68，在350 K下计算为1.59。计算出的介电常数被证明是非常敏感的截断长程力的处理方式，虽然短程液体性质是不敏感的截断程序。那个...
A series of very long molecular dynamics simulations has been completed for the rigid simple point charge (SPC) and transferrable intermolecular potential 4P (TIP4P) water models with reaction field boundary conditions. The dielectric constant corresponding to these models was evaluated in two ways: (1) by calculating the fluctuations in the mean square dipole moment of the system in the absence of an applied field and (2) by evaluating the polarization response of the system to an applied field. Consistent values for the dielectric constant are obtained by the two methods. For the TIP4P water model, the dielectric constant e0 is calculated to be ∼50 at 293 K, in agreement with previously published results. For the rigid SPC model, e0 is calculated to be ∼68 at 300 K and ∼59 at 350 K. The calculated dielectric constant is shown to be very sensitive to the way in which the truncation of long‐range forces is treated, although the short‐range liquid properties are insensitive to the truncation procedure. The...
d(CGCGAATTCGCG).d(GCGCTTAAGCGC) 小沟中“水合脊柱”的理论考虑：蒙特卡罗计算机模拟。
DOI：
10.1073/pnas.85.6.1836
发表时间：
1988
影响因子：
11.1
作者：
Subramanian,PS;Ravishanker,G;Beveridge,DL
通讯作者：
Beveridge,DL