Research Data Supporting "Controlling Exchange Pathways in Dynamic Supramolecular Polymers by Controlling Defects"

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.