Accurate Free Energies from a Simplified and Efficient Electrostatic Embedding QM/MM Approach based on Electrostatic Potential Fitted operators

This repository contains input and output files used in the thermodynamic integration (TI) calculations of solvation free energies and redox potentials of two sets of small molecules. In particular, solvation free energies have been computed for a set of nine organic molecules, including various amino acid analogs (acetamide, acetonitrile, ethanol, methane, methanol, methylimidazole, methylindole, propane, propionamide). Redox potentials, instead, have been computed for a set of six molecules (hydroxyl ion, carbon dioxide, and four redox states of para-benzoquinone). Data include QM/MM simulation inputs, topology and parameters, and raw outputs for each system. The files are organized by molecule and by λ-window.