Ismail Ahmed E, Rutledge Gregory C, Stephanopoulos George
Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
J Chem Phys. 2005 Jun 15;122(23):234901. doi: 10.1063/1.1924480.
We introduce a new, topologically-based method for coarse-graining polymer chains. Based on the wavelet transform, a multiresolution data analysis technique, this method assigns a cluster of particles to a coarse-grained bead located at the center of mass of the cluster, thereby reducing the complexity of the problem by dividing the simulation into several stages, each with a fraction of the number of beads as the overall chain. At each stage, we compute the distributions of coarse-grained internal coordinates as well as potential functions required for subsequent simulation stages. In this paper, we present the basic algorithm, and apply it to freely jointed chains; the companion paper describes its applications to self-avoiding chains.
我们介绍了一种新的基于拓扑结构的聚合物链粗粒化方法。该方法基于小波变换（一种多分辨率数据分析技术），将一组粒子分配给位于该组质心处的一个粗粒化珠子，从而通过将模拟分为几个阶段来降低问题的复杂性，每个阶段的珠子数量为整个链的一部分。在每个阶段，我们计算粗粒化内部坐标的分布以及后续模拟阶段所需的势函数。在本文中，我们给出了基本算法，并将其应用于自由连接链；配套论文描述了其在自回避链中的应用。
