Solvation free energy (kcal mol−1) comparison for the benzene and water molecules. Comparison between experimental, AMOEBA and hybrid ANI-2X/AMOEBA results using Velocity Verlet, BAOAB-RESPA and BAOAB-RESPA1 integrators. H corresponds to the use of hydrogen mass repartitioning (HMR). Simulations were performed in the NPT ensemble with 2 ns and 5 ns (in parentheses) BAR windows, with the BAOAB-RESPA/RESPA1 integrators.
| Exp. | AMOEBA | V (0.2) | R (0.25/1) | R (0.25/2) | R1H (0.25/2/4) | R1H (0.25/2/6) | |
|---|---|---|---|---|---|---|---|
| Benzene | −0.87 | −0.37 | −0.83 | −0.97 (−0.90) | −0.87 (−0.88) | −1.69 (−1.69) | −1.60 |
| Water | −6.32 | −5.62 | −6.33 | −6.29 (−6.23) | −6.21 (−6.22) | −6.39 (−6.33) | — |