Table 7 Range of solvation parameters (kcal/mol/Å2) and dielectric values ε scanned during the iterative optimization
atom type | range | interval |
|---|---|---|
unpolar | -0.005 to 0.01 | 0.005 |
aromatic | -0.08, -0.06 to 0.01 | 0.01 |
polar | -0.12, -0.10 to -0.04 | 0.01 |
ionic | -0.20, -0.18 to -0.10 | 0.01 |
ε | 16 to 32 | 8 |