Table 1.
Force constants and equilibrium distances/angles in the MS-CG force field. The errors for these force field parameters are less than 5% as estimated by the block average method.
| Bond type | kr[kJ/(mol•nm)] | r0 (nm) |
|---|---|---|
| CH-PH | 7.91×103 | 0.435 |
| HH-PH | 1.97×104 | 0.329 |
| PH-GL | 1.33×104 | 0.347 |
| GL-E1 | 2.72×104 | 0.332 |
| GL-E2 | 8.68×103 | 0.368 |
| E1-S1 | 3.68×103 | 0.406 |
| E2-S1 | 4.03×103 | 0.409 |
| S1-SD | 7.68×103 | 0.341 |
| SD-SD | 1.17×104 | 0.331 |
| SD-SM | 7.77×103 | 0.338 |
| SM-SM | 8.03×103 | 0.345 |
| Angle type | kθ[kJ/(mol•rad)] | θ0 (deg) |
|---|---|---|
| CH-PH-GL | 34.0 | 127.9 |
| HH-PH-GL | 74.6 | 115.8 |
| PH-GL-E1 | 43.8 | 130.0 |
| PH-GL-E2 | 31.1 | 125.0 |
| E1-GL-E2 | 32.1 | 122.8 |
| GL-E1-S1 | 23.0 | 142.9 |
| GL-E2-S1 | 22.1 | 142.1 |
| E1-S1-SD | 18.8 | 159.4 |
| E2-S1-SD | 20.8 | 157.1 |
| S1-SD-SD | 40.2 | 146.6 |
| SD-SD-SM | 36.2 | 145.0 |
| SD-SM-SM | 23.5 | 158.2 |