Last modified on 18 April 2012.
Table 4: Optimized CG Parameters for Nonbonded Interaction Described by Equation 9, Including Similar and Unlike Pairs of CG Atoms
| CG atoms | sigma (initial) | eta (initial)a | sigma (final) | eta (final)b |
|---|---|---|---|---|
| P-P | 11 | 0.287 | 11.2778 | 0.1503 |
| S-S | 11.7 | 0.3827 | 12.1544 | 0.4162 |
| C-C | 4.4 | 0.8851 | 4.1836 | 0.9276 |
| N6-N6 | 3.1 | 1.3875 | 3.4604 | 1.4312 |
| N2-N2 | 4.8 | 1.1004 | 4.7928 | 1.1603 |
| O6-O6 | 3.1 | 1.4354 | 3.7784 | 1.4635 |
| O2-O2 | 4.9 | 1.0526 | 4.8614 | 1.0846 |
| C-N6 | 5.1 | 0.6698 | 5.2158 | 0.3818 |
| O6-O2 | 5.2 | 1.0526 | 5.4321 | 1.2972 |
| N2-O2 | 2.8 | 1.9138 | 2.7974 | 2.0524 |
| C-O6 | 5.2 | 0.8373 | 5.26 | 0.6972 |
| C-O2 | 3.5 | 0.909 | 3.6176 | 0.8886 |
| N6-O6 | 2.85 | 1.866 | 3.0427 | 1.8562 |
| C-N2 | 4.25 | 0.8373 | 4.3342 | 0.8527 |
| N6-O2 | 5.3 | 0.7416 | 5.6477 | 0.7942 |
| N6-N2 | 5.3 | 1.232 | 5.3832 | 1.0547 |
| O6-N2 | 5.4 | 0.7416 | 5.5622 | 0.5273 |
| P-S | 9.4 | 0.5263 | 9.4287 | 0.054 |
| S-C | 5.6 | 0.5502 | 5.615 | 0.5856 |
a Columns sigma (initial) and eta (initial) are the nonbonded parameters obtained from statistical potential of mean force.
b Columns sigma (final) and eta (final) are the nonbonded parameters obtained after the optimization.
