On the effect of Lennard-Jones parameters on the quantum mechanical and molecular mechanical coupling in a hybrid molecular dynamics simulation of liquid water
On the effect of Lennard-Jones parameters on the quantum mechanical and molecular mechanical coupling in a hybrid molecular dynamics simulation of liquid water
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DOI：
10.1063/1.480078
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发表时间：
1999-10
影响因子：
4.4
通讯作者：
Yaoquan Tu;A. Laaksonen
中科院分区：
文献类型：
--
作者：
Yaoquan Tu;A. Laaksonen
采用量子力学/分子力学(QM/MM)联合分子动力学方法对液态水进行了研究。QM部队是在Hartree-Fock级别进行评估的。根据液态水的结构、QM水分子与周围经典MM水分子的极化效应以及QM分子与MM分子之间的相互作用，考察了由柔性TIP3P Lennard-Jones参数构造的QM/MM耦合势以及根据水二聚体相应的QM/MM计算修正的QM/MM耦合势。我们的模拟表明，当使用灵活的TIP3P Lennard-Jones参数时，QM/MM耦合太强。然而，当QM水分子上的Lennard-Jones参数根据相应的水二聚体的QM/MM计算进行修正时，QM水分子与MM水分子之间的耦合变得太弱。总的来说，我们的工作表明，QM ATO上的Lennard-Jones参数是正确的。
Combined quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulations have been carried out to study liquid water. The QM forces are evaluated at the Hartree–Fock level. The QM/MM coupling potentials, constructed from the flexible TIP3P Lennard-Jones parameters, and from those modified according to the corresponding QM/MM calculations of the water dimer, are examined based on the structure of liquid water, polarization effects of the QM water molecule from the surrounding classical MM water molecules, and the interactions between the QM molecule and the MM molecules. Our simulations show that when the flexible TIP3P Lennard-Jones parameters are used, the QM/MM coupling is too strong. However, when the Lennard-Jones parameters on the QM water molecule are modified according to the corresponding QM/MM calculations of the water dimer, the coupling between the QM water molecule and MM water molecules becomes too weak. In general, our work shows that the Lennard-Jones parameters on the QM ato...