Computational data on "A Model for the Rapid Assessment of Solution-Structures for 24-Atom Macrocycles: The Impact of β-Branched Amino Acids on Conformation"

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.