Table 3.
Convergence and uncertainty of atomic dielectric boundary forces (kcal/(mol Å)) for salt-bridging amino acid side chain dimers RD and KD with and without singularity removal. σ and rmsd are, respectively, the average standard deviations of atomic dielectric boundary forces and the average root mean squared deviations of atomic dielectric boundary forces from those computed with the finest tested grid spacing.
| w/o singularity | with singularity | ||||||
|---|---|---|---|---|---|---|---|
| 1/h | CC | rmsd | σ | CC | rmsd | σ | |
| RD | 2 | .995702 | .207 | .109 | .991407 | 1.05 | .307 |
| 4 | .999824 | .063 | .034 | .998444 | .382 | .053 | |
| 8 | .999959 | .024 | .013 | .999851 | .110 | .016 | |
| 16 | N/A | N/A | .005 | N/A | N/A | .006 | |
| KD | 2 | .995221 | .205 | .091 | .992494 | 1.26 | .243 |
| 4 | .999585 | .080 | .035 | .998621 | .395 | .051 | |
| 8 | .999917 | .028 | .014 | .999871 | .117 | .017 | |
| 16 | N/A | N/A | .006 | N/A | N/A | .007 | |
(CC: correlation coefficient)