A New Method for Treating Drude Polarization in Classical Molecular Simulation
A New Method for Treating Drude Polarization in Classical Molecular Simulation
复制标题
经典分子模拟中处理粗极化的新方法
DOI：
10.1021/acs.jctc.7b00838
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发表时间：
2017
影响因子：
5.5
通讯作者：
Head-Gordon, Teresa
中科院分区：
文献类型：
--
作者：
Albaugh, Alex;Head-Gordon, Teresa
随着极化现象在经典分子模拟中越来越普遍，发展能够有效、准确地评价多体极化解的方法变得非常重要。在这项工作中，我们扩大了我们的惯性扩展的拉格朗日，自洽场迭代自由的方法（iEL/0-SCF），介绍了点诱导偶极子的理论框架，一个Drude振荡器的极化模型。当应用于水的可极化简单点电荷模型（PSPC），我们的iEL/0-SCF方法Drude极化是稳定的收敛SCF解决方案和更稳定的比传统的扩展拉格朗日（EL）的方法或EL配方的基础上两个温度合奏，其中Drude粒子保持“冷”比真实的自由度。我们表明，iEL/0-SCF方法消除了需要从母原子到德鲁德粒子的质量重新分配，服从系统的线性和角动量守恒，并允许扩展的基本分子动力学模拟的集成时间步长为6.0 fs的PSPC水。
With polarization becoming an increasingly common feature in classical molecular simulation, it is important to develop methods that can efficiently and accurately evaluate the many-body polarization solution. In this work, we expand the theoretical framework of our inertial extended Langrangian, self-consistent field iteration-free method (iEL/0-SCF), introduced for point induced dipoles, to the polarization model of a Drude oscillator. When applied to the polarizable simple point charge model (PSPC) for water, our iEL/0-SCF method for Drude polarization is as stable as a well-converged SCF solution and more stable than traditional extended Lagrangian (EL) approaches or EL formulations based on two temperature ensembles where Drude particles are kept “colder” than the real degrees of freedom. We show that the iEL/0-SCF method eliminates the need for mass repartitioning from parent atoms onto Drude particles, obeys system conservation of linear and angular momentum, and permits the extension of the integration time step of a basic molecular dynamics simulation to 6.0 fs for PSPC water.