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

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