Cutoff dependence of results for liquid TIP4P water (N = 501)a.
| Cutoff (Å) | Energy | Volume | ΔHvap | Density |
|---|---|---|---|---|
| 7.0 | −5047.60 | 15 094.41 | 10.667 | 0.99293 |
| 8.0 | −5043.03 | 15 056.91 | 10.658 | 0.99541 |
| 9.0 | −5027.39 | 14 978.71 | 10.627 | 1.00060 |
| 10.0 | −5041.09 | 14 947.37 | 10.654 | 1.00252 |
| 11.0 | −5030.30 | 15 034.18 | 10.633 | 0.99681 |
| 11.5 | −5023.28 | 15 055.02 | 10.619 | 0.99553 |
| 12.0 | −5014.14 | 15 060.41 | 10.601 | 0.99518 |
| Exptb | 10.51 | 0.997 |
Energies in kcal mol−1; volume in Å3; density in g cm−3. Results at 25 °C and 1 atm. for averaging for 1 B Monte Carlo configurations except 5 B for cutoff = 10.0 Å.
See ref. 31.