Computational data on "Proton Affinity and Conformational Integrity in a 24-atom Triazine Macrocycle Across Physiologically-relevant pH"

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 2 systems studied -protonated and deprotonated macrocycles- (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.