Dataset Open Access
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.
Name | Size | |
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controlling_exchange_pathways.tar.xz
md5:2b565eed92eebbb64f3b82e5773516fe |
160.3 MB | Download |
All versions | This version | |
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Views | 32 | 32 |
Downloads | 8 | 8 |
Data volume | 1.3 GB | 1.3 GB |
Unique views | 28 | 28 |
Unique downloads | 6 | 6 |