Dataset Open Access
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
/ 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.