Table 2 Added angle constraint for the force field optimization.
Angle constraint | k (kcal mol−1 rad−2) | θeq (°) |
---|---|---|
SA–carbon (1 valency)–AA | 300 | 109.5 |
SA–carbon (2 valency)–AA | 150 | 145 |
SA–carbon (3 valency)–AA | 150 | 180 |
SA–oxygen–AA | 150 | 120 |
AA–AA (1 valency)–AA | 200 | 109.5 |
AA–AA (2 valency)–AA | 200 | 145 |
AA–AA (3 valency)–AA | 200 | 180 |
SA–AA–SA | 4000 | 109.5 |