title: Topological coarse graining of polymer chains using wavelet-accelerated Monte Carlo. I. Freely jointed chains.
abstract: 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.
authors: Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
authors: Ahmed E
authors: AE
authors: Ismail
authors: Gregory C
authors: GC
authors: Rutledge
authors: George
authors: G
authors: Stephanopoulos