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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"

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.

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