Table 1.
Neat properties and hydration/solvation of water and cyclohexane.
| H2O | Density (g/cc) | Hvap (kcal/mol) | Hydration (kcal/mol) | Self-solvation (kcal/mol) |
|---|---|---|---|---|
| expt | 0.997 | 10.51 | −6.30 | −6.30 |
| ARROW FF (MD) | 1.027 | 11.98 | −6.81 | −6.81 |
| ARROW FF (PIMD8) | 1.027 | 10.63 | −6.13 | −6.13 |
| CHEX | Density (g/cc) | Hvap (kcal/mol) | Hydration (kcal/mol) | Self-solvation (kcal/mol) |
|---|---|---|---|---|
| expt | 0.790 | 7.91 | 1.20 | −4.42 |
| ARROW FF (MD) | 0.803 | 8.04 | −0.10 | −4.23 |
| ARROW FF (PIMD) | 0.786 | 7.83 | 1.08 | −4.02 |
Predictions were performed by classical simulations and with inclusion of NQE. All numbers are in good agreement with the experimental values, with PIMD simulations being significantly closer than the classical MD ones. The self-solvation of water is a succinct measure of model accuracy and we recommend its determination for all water models. For water the self-solvation and hydration are obviously identical.