After the simulation terminated, the change in enthalpy from the grid's initial condition was computed and averaged across all runs, then the change in enthalpy between grids at subsequent points in the titration was calculated to mimic the experimental data from the isothermal titration calorimetry measurements. These enthalpy changes were then divided by the difference in inorganic ligands between titration points, calculating a value for kJ/mol for a given titration point. The average coverage of the grids was also computed for each titration point, mimicking the 1 H NMR data. The Ising model parameters were then varied and fit to the experimental data to generate thermodynamic parameters for the exchange.