zenodoopen
Data supporting "Atomistic Insights into Hydrogen-Bonded Supramolecular Capsule Assembly Dynamics"
<p>The archive contains 2 folders:<br> <br> 1. input, that contains all the input files for the GROMACS run (gromacs_input folder), PLUMED metadynamics (plumed_metad folder), and PLUMED analysis and reweighting (plumed_analysis folder).<br> 2. trajectories, that contains the trajectories of the 2 µs metadynamics run for both resorcinarene and pyrogallolarene assemblies. There are both the trajectories with (saved every 100 ps) and without solvent (saved every ps). </p>
ShareScore
32/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 4
- Harmonization
- 4
- Access
- 16
- Reuse readiness
- 8
- Engagement
- 0