A modified TIP3P water potential for simulation with Ewald summation
A modified TIP3P water potential for simulation with Ewald summation
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DOI：
10.1063/1.1808117
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发表时间：
2004-11-22
影响因子：
4.4
通讯作者：
Brooks, CL
中科院分区：
文献类型：
--
作者：
Price, DJ;Brooks, CL
电荷和Lennard-Jones参数的TIP 3 P水势已被修改，以改善其性能的共同条件下的分子动力学模拟使用Ewald求和代替相对较短的非键截断计划。这些参数在氢原子不具有Lennard-Jones参数的条件下进行了优化，从而使模型独立于用于计算非键合杂原子相互作用能的组合规则，并限制了所需的Lennard-Jones计算次数。在这些条件下，该模型提供了准确的密度（rho=0.997 g/ml）和汽化热（Δ H（vap）=10.53 kcal/mol），在25 ℃和1 atm下，而且还提供了O-O径向分布函数的第二峰中的改进结构和介电常数的改进值（λ（0）=89）和扩散系数（D= 4.0 × 10（-5）cm（2）/s）。然而，与原始参数化一样，该模型没有显示温度密度最大值。几个类似的模型被认为是试图匹配的性能时，使用的模拟条件下，它最初的设计，得到的液体模拟原子力场的优化潜力的额外约束，但没有模型是完全令人满意的再现模型化合物，苯酚和苯之间的水合自由能的相对差异。最后，提出了一个模型，该模型结合了对截断的Lennard-Jones相互作用的长程校正，该模型提供了非常准确的介电常数（ε（0）=76），然而，该估计的改进与计算中的不确定性处于同一量级。(C)2004年，美国物理学会。
The charges and Lennard-Jones parameters of the TIP3P water potential have been modified to improve its performance under the common condition for molecular dynamics simulations of using Ewald summation in lieu of relatively short nonbonded truncation schemes. These parameters were optimized under the condition that the hydrogen atoms do not have Lennard-Jones parameters, thus making the model independent of the combining rules used for the calculation of nonbonded, heteroatomic interaction energies, and limiting the number of Lennard-Jones calculations required. Under these conditions, this model provides accurate density (rho=0.997 g/ml) and heat of vaporization (DeltaH(vap)=10.53 kcal/mol) at 25 degreesC and 1 atm, but also provides improved structure in the second peak of the O-O radial distribution function and improved values for the dielectric constant (epsilon(0)=89) and the diffusion coefficient (D=4.0x10(-5) cm(2)/s) relative to the original parametrization. Like the original parameterization, however, this model does not show a temperature density maximum. Several similar models are considered with the additional constraint of trying to match the performance of the optimized potentials for liquid simulation atom force field to that obtained when using the simulation conditions under which it was originally designed, but no model was entirely satisfactory in reproducing the relative difference in free energies of hydration between the model compounds, phenol and benzene. Finally, a model that incorporates a long-range correction for truncated Lennard-Jones interactions is presented, which provides a very accurate dielectric constant (epsilon(0)=76), however, the improvement in this estimate is on the same order as the uncertainty in the calculation.(C) 2004 American Institute of Physics.