Table 1.
Atomic charges used in the force fields described in the text. Atom naming is as shown in Figure 1.
| CHARMM Drude Model | Reference CHARMM Additive Model | Optimized Additive Model | |
|---|---|---|---|
| Water | |||
| SWM4-NDP | TIP3P | SWM4A-OPT | |
| OH2 | 0.00000 | −0.83400 | −0.58430 |
| OM | −1.11466 | N/A | −0.48830 |
| H1/H2 | 0.55733 | 0.41700 | 0.53630 |
| Acetamide | |||
| CHARMM Drude | CGenFF | ADD-OPT | |
| CL | −0.21000 | −0.27000 | −0.20840 |
| C | 0.74900 | 0.55000 | 0.72210 |
| N | −0.68700 | −0.62000 | −0.66910 |
| Hc | 0.34600 | 0.32000 | 0.33890 |
| Ht | 0.28900 | 0.30000 | 0.28870 |
| O | −0.00100 | −0.55000 | −0.69450 |
| HL1/HL2/HL3 | 0.04000 | 0.09000 | 0.07410 |
| LPA | −0.37600 | N/A | N/A |
| LPB | −0.23000 | N/A | N/A |
| Cyclohexane | |||
| CHARMM Drude | CHARMM aliphatic | ADD-OPT | |
| C | −0.08000 | −0.18000 | −0.06954 |
| H | 0.04000 | 0.09000 | 0.03477 |