The archive contains 5 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. 5. gaussian, that contains input and output for the single-point charge calculations.