Table 7.
Force Field Parameters of TIP3P-like water model. Only non-zero parameters are listed.
| O-H bond | b0(Å) | Kb (kcal/Å2/mol) |
| 0.9572 | 529.6 | |
| H-O-H angle | θ0 (deg) | Kθ (kcal/deg2/mol) |
| 108.5 | 34.05 | |
| Urey-Bradley | l0 (Å) | Kl (kcal/Å2/mol) |
| 1.5537 | 38.25 | |
| van der Waals | R0 (Å) | ε (kcal/mol) |
| O | 3.505 | 0.1100 |
| H | 2.655 | 0.0040 |
| H reduction | 91% | |
| Charge | (a.u.) | |
| O | −0.89200 | |
| H | 0.44600 |