Dataset Open Access

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

de Marco, Anna L.; Bochicchio, Davide; Gardin, Andrea; Doni, Giovanni; Pavan, M. Giovanni

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.

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