Milano Giuseppe, Kawakatsu Toshihiro
Dipartimento di Chimica, Università di Salerno, via Ponte don Melillo Fisciano Salerno I-84084, Italy.
J Chem Phys. 2009 Jun 7;130(21):214106. doi: 10.1063/1.3142103.
We propose a theoretical scheme for a hybrid simulation technique where self-consistent field theory and molecular dynamics simulation are combined (MD-SCF). We describe the detail of the main implementation issues on the evaluation of a smooth three-dimensional spatial density distribution and its special gradient based on the positions of particles. The treatments of our multiscale model system on an atomic scale or on a specific coarse-grained scale are carefully discussed. We perform a series of test simulations on this hybrid model system and compare the structural correlations on the atomic scale with those of classical MD simulations. The results are very encouraging and open a way to an efficient strategy that possess the main advantages common to the SCF and the atomistic approaches, while avoiding the disadvantages of each of the treatments.
我们提出了一种混合模拟技术的理论方案，该技术将自洽场理论与分子动力学模拟相结合（MD-SCF）。我们详细描述了基于粒子位置评估光滑三维空间密度分布及其特殊梯度的主要实现问题。仔细讨论了我们的多尺度模型系统在原子尺度或特定粗粒度尺度上的处理方法。我们对该混合模型系统进行了一系列测试模拟，并将原子尺度上的结构相关性与经典分子动力学模拟的结构相关性进行了比较。结果非常令人鼓舞，并为一种高效策略开辟了道路，该策略具有自洽场方法和原子方法共有的主要优点，同时避免了每种处理方法的缺点。
