Published August 5, 2022
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Research Data on "Well-Tempered Metadynamics Simulations Predict the Structural and Dynamic Properties of a Chiral 24-Atom Macrocycle in Solution"
Creators
- 1. Politecnico di Torino
- 2. Politecnico di Torino, SUPSI
Description
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
Files
(298.5 MB)
Name | Size | Download all |
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md5:203f883f91ab4a43ebf6039e62c27a6a
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298.5 MB | Download |
Additional details
Related works
- Is cited by
- Journal article: 10.1021/acsomega.2c03536 (DOI)