The fast multipole method and point dipole moment polarizable force fields.
The fast multipole method and point dipole moment polarizable force fields.
复制标题
快速多极方法和点偶极矩极化力场。
DOI：
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发表时间：
2014
影响因子：
4.4
通讯作者：
M. Masella
中科院分区：
文献类型：
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作者：
J. Coles;M. Masella
我们提出了一个快速多极子方法计算库仑静电和极化力的极化力场的基础上诱导点偶极矩。我们通过对成熟HIV-1衣壳的六聚体蛋白亚基进行单能点计算，证明了该方法的预期O（N）缩放。我们还显示了在纳秒尺度上的分子动力学的长时间能量守恒，通过使用标准积分器和多时间步长积分器模拟嵌入在粗粒度溶剂中的蛋白质复合物。我们的测试表明，快速多极方法结合国家的最先进的化学模型在分子动力学系统的适用性。
We present an implementation of the fast multipole method for computing Coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected O(N) scaling of that approach by performing single energy point calculations on hexamer protein subunits of the mature HIV-1 capsid. We also show the long time energy conservation in molecular dynamics at the nanosecond scale by performing simulations of a protein complex embedded in a coarse-grained solvent using a standard integrator and a multiple time step integrator. Our tests show the applicability of fast multipole method combined with state-of-the-art chemical models in molecular dynamical systems.