Table 2.
Convergence of atomic contact dielectric boundary (DB) forces and total electrostatic forces for the model helix by the field-based and charge-based methods. Normal field at the dielectric boundary is used. The data at 1/16 Å is used as reference to compute the slope, CC, and rmsd for the data at 1/2, 1/4, and 1/8 Å. Unit of rmsd, σ, and mean: kcal/(mol·Å).
| 1/h | DB force | Total force | |||||
|---|---|---|---|---|---|---|---|
| slope | CC | rmsd | σ | mean | σ | ||
| Field | 2 4 8 16 |
0.951 0.995 0.995 NA |
0.99940 0.99989 0.99998 NA |
0.096 0.024 0.013 NA |
0.057 0.019 0.006 0.002 |
16.145 8.959 4.857 0.365 |
3.610 0.836 1.020 0.061 |
| Charge | 2 4 8 16 |
0.992 1.006 1.003 NA |
0.99957 0.99990 0.99998 NA |
0.047 0.025 0.011 NA |
0.053 0.018 0.006 0.002 |
4.817 1.133 0.360 0.034 |
2.362 0.474 0.176 0.109 |