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This repository contains the set of data shown in the paper "Controlling Exchange Pathways in Dynamic Supramolecular Polymers by Controlling Defects", published on ACS Nano (DOI: 10.1021/acsnano.1c01398). The data stored in this section is organized as follow: supervisedClustering/ : folder containing scripts for carrying out the supervised analysis as discussed in the main paper. Subfolders are divided in kmeans/ and spectral/ contain the different analysis as explained in the paper. unbiasMD/ : folder containing the Gromacs input files for reproducing the unbias MD trajectories of the 3 types of fiber, as explained in the paper. biasMD/ : folder containing the PLUMED input files for reproducing enhanced sampling dynamics as discussed in the paper. unsupervisedClustering/ : folder containing the directions and the original files to reproduce the unsupervised clustering results.
Supramolecular structures and assemblies, Fibers, Monomers, Defects, Polymers
Supramolecular structures and assemblies, Fibers, Monomers, Defects, Polymers
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