Table 3.
Neglected higher-order energy when truncating at two- or three-body interactions when using the AMOEBA force field
| Data Set | Etotal | Ebackbone | ΣEself | ΣEpair | ΣEtrimer |
Eneglected |
Eneglected/Residue |
||
|---|---|---|---|---|---|---|---|---|---|
| Two-Body | Three-Body | Two-Body | Three-Body | ||||||
| 3F1W | −7303.7 | −2392.7 | −2737.2 | −2387.8 | 230.0 | 213.9 | −16.0 | 0.8 | −0.1 |
| 3GPM | −7777.1 | −2459.3 | −2886.1 | −2687.5 | 283.0 | 255.7 | −27.3 | 1.0 | −0.1 |
| 3GPN | −7618.3 | −2838.6 | −2368.5 | −2628.5 | 232.7 | 217.3 | −15.4 | 0.9 | −0.1 |
| Wild-type | −7591.7 | −2385.2 | −2685.5 | −2765.7 | 269.6 | 244.7 | −24.9 | 1.0 | −0.1 |
| Mean | 232.9 | −20.9 | 0.9 | −0.1 | |||||
Total energy neglected when truncating the expansion after pairwise interactions is ∼1 kcal/mol/residue. By contrast, truncation after three-body interactions reduces the neglected energy by an order of magnitude to <0.1 kcal/mol/residue.