Table 1.
Atom Type | Original |
Refined |
||
---|---|---|---|---|
χ (kcal/mol e) | η/2 (kcal/mol e2) | χ (kcal/mol e) | η/2 (kcal/mol e2) | |
NTL | 19.844 | 83.270 | 49.709 | 112.415 |
CTL5 | 22.471 | 120.662 | 59.462 | 162.894 |
HL | 0.000 | 268.105 | 0.000 | 361.942 |
PL | 51.925 | 92.305 | 42.909 | 156.919 |
O2L | 131.555 | 162.540 | 389.763 | 276.318 |
OSL | 47.435 | 133.633 | 209.849 | 227.176 |
CTL2 | 0.132 | 120.533 | 42.690 | 204.906 |
HAL2 | 0.000 | 221.902 | 41.562 | 377.233 |