Sample simulation files for: "Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software"

This dataset contains sample simulation input files to run Monte Carlo simulations of MDEAH+ and HCO3- ions in pure water. These files can be used to compute the excess chemical potential of MDEAH+ and HCO3- ions in pure water using thermodynamic integration. Excess chemical potential is a crucial property in calculating reaction equilibrium constants. Please check the main publication for more details. The files can also be used to compute the density of pure water.