The set of lowest-energy constrained minimized structures for each grid point was downloaded from the MQCAS and checked for bonding topology changes; calculations that contained such changes were discarded. In addition, any scans that included a frame with an internal hydrogen bond were discarded to avoid having strong intramolecular nonbonded interactions in the gas-phase QM energy, as they would lower the accuracy of the fitted parameters for condensed phase simulations. Our work also suggests that including conformations with intramolecular hydrogen bonds can adversely affect torsion fitting by conflating the effects of strong internal electrostatic interactions (which might not be well described by point charge electrostatics, especially without simultaneous refitting) into fitted torsions. In future work, hydrogen-bonded dimers may be included along with intramolecularly hydrogen bonded conformers in order to assure a suitable balance, which implies a need to include fitting the nonbonded and valence parameters together. Hydrogen bonds were detected using the Baker Hubbard method (Angle(D-H..A)