Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matching
by Zheng, Dong; Yuan, Ying; Wang, Feng
Force fields for seven small solute molecules, ethanol, 2-methyl-1-propanol, 2-butanol, cyclohexene, tetrahydropyran, 1,4-dioxane, and 1,4-butanediol, in dilute aqueous solutions were created with the adaptive force matching (AFM) method using MP2 or local MP2 as reference. The force fields provide a way to predict the hydration free energies (HFEs) of these molecules with only electronic structure calculations as reference. For six of the seven molecules, the predicted HFEs are in very good agreement with experiments. For 1,4-butanediol, the model created by force matching LMP2 provides a HFE that is too positive. Further investigation suggests that LMP2 may not be sufficiently accurate for computing HFEs for alcohols with AFM. Other properties, such as enthalpy of hydration, diffusion constants, and vibrational spectra, are also computed with the force field developed. The force fields developed by AFM provide a bridge for computing ensemble properties of the reference electronic structure method. With MP2 and LMP2 as reference methods, the computed properties of the small molecular solutes are found to be in good agreement with experiments.
- Journal
- Journal of Chemical Physics
- Volume
- 154
- Issue
- 10
- Year
- 2021
- URL
- https://dx.doi.org/10.1063/5.0044712
- ISBN/ISSN
- 1089-7690; 0021-9606
- DOI
- 10.1063/5.0044712