Table 1. Summary of the A-AIMD Simulations Performed for a Water Box with 64 H2O Moleculesa.
| simulations | Eb − V0 (au) | α (au) | time (ps) | ΔVave (kcal/mol) | ΔVmax (kcal/mol) | Dacc/D | τ/τacc |
|---|---|---|---|---|---|---|---|
| MD | − | − | 20 | − | − | 1.0 | 1.0 |
| sim1 | 0.1 | 0.1 | 15 | 0.8 | 5.4 | 2.1 | 1.7 |
| sim2 | 0.2 | 0.4 | 15 | 1.1 | 7.3 | 2.9 | 1.9 |
| sim3 | 0.2 | 0.1 | 15 | 1.7 | 11.2 | 4.3 | 2.1 |
| sim4 | 0.3 | 0.4 | 15 | 2.5 | 15.4 | 6.4 | 3.0 |
| sim5 | 0.3 | 0.1 | 15 | 3.1 | 16.6 | 7.1 | 3.6 |
a
The two parameters Eb and α are used to control the level of acceleration. The difference between Eb and the average potential energy V0 of a conventional AIMD simulation is given. The average and maximum values of the effective bias potential during the simulation are shown together with the acceleration with respect to conventional simulations in the observed diffusive properties (Dacc/D) and orientational correlation times (τ/τacc).