Other Open Access
Research Data on "Well-Tempered Metadynamics Simulations Predict the Structural and Dynamic Properties of a Chiral 24-Atom Macrocycle in Solution"
Capelli, Riccardo;
Pavan, Giovanni Maria
The archive contains 4 different folders:
1. mdp_files, that contains all the input files for the minimization, equilibration and molecular dynamics run (in gromacs format);
2. topologies, that contains the equilibrated configurations and topology of the 4 systems studied (in gromacs format);
3. trajectories, that contains the coordinates of the macrocycles during the metadynamics calculations and the relevant metadynamics output files (hills file and energy file);
4. plumed_input, that contains the input file for the metadynamics calculations.
Files
(298.5 MB)
| Name | Size | |
|---|---|---|
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data_repository.tar.gz
md5:203f883f91ab4a43ebf6039e62c27a6a |
298.5 MB | Download |
29
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views
downloads
| All versions | This version | |
|---|---|---|
| Views | 29 | 29 |
| Downloads | 4 | 4 |
| Data volume | 1.2 GB | 1.2 GB |
| Unique views | 26 | 26 |
| Unique downloads | 4 | 4 |
Indexed in
- Publication date:
- August 5, 2022
- DOI:
-
- Grants:
-
European Commission:
- DYNAPOL - Modeling approaches toward bioinspired dynamic materials (818776)
- Related identifiers:
- Cited by
- 10.1021/acsomega.2c03536 (Journal article)
- Communities:
- License (for files):
- Creative Commons Attribution 4.0 International