...
a40: "[*:1]~[#15:2]~[*:3]" | Angle in degrees | k in kcal/mol/rad^2 |
|---|---|---|
Smirnoff99 Frosst | 109.5 | 140 |
OpenFF 1.0.0 | 122 | 149.21 |
OpenFF 1.2.0 | 147 | 139.27 |
OpenFF 1.3.0 | 147 | 163.22 |
OpenFF 2.0.0 | 157 | 129.75 |
In some experimental fits (dexp ones) | angle is hovering around 170 degrees and in some cases crossed 180 degrees resulting in openmm fails | around 130 |
In MSM(A+B) starting point refit | 119 | 122.72 |
...
| Code Block |
|---|
Angle indices, QM angle (15, 19, 16) 105 (15, 19, 17) 106 (15, 19, 18) 107 (16, 19, 17) 103 (16, 19, 18) 117 (17, 19, 18) 118 |
| Code Block |
|---|
Angle indices, QM angle (0, 4, 2) 118 (0, 4, 3) 101 (0, 4, 10) 103 (2, 4, 3) 114 (2, 4, 10) 115 (3, 4, 10) 103 |
| Code Block |
|---|
Angle indices, QM angle (12, 17, 14) 104 (12, 17, 15) 120 (12, 17, 16) 112 (14, 17, 15) 102 (14, 17, 16) 109 (15, 17, 16) 109 |
| Code Block |
|---|
Angle indices, QM angle (4, 8, 6) 117 (4, 8, 7) 106 (4, 8, 9) 97 (6, 8, 7) 112 (6, 8, 9) 114 (7, 8, 9) 109 |
| Code Block |
|---|
Angle indices, QM angle (4, 9, 6) 118 (4, 9, 7) 106 (4, 9, 8) 95 (6, 9, 7) 113 (6, 9, 8) 116 (7, 9, 8) 107 |
| Code Block |
|---|
Angle indices, QM angle (5, 7, 6) 116 (5, 7, 8) 105 (5, 7, 9) 105 (6, 7, 8) 114 (6, 7, 9) 114 (8, 7, 9) 102 |
| Code Block |
|---|
Angle indices, QM angle (1, 0, 2) 102 (1, 0, 3) 102 (2, 0, 1) 102 (2, 0, 3) 102 |
| Code Block |
|---|
Angle indices, QM angle (4, 9, 6) 116 (4, 9, 7) 116 (4, 9, 8) 117 (6, 9, 4) 116 (6, 9, 7) 104 (6, 9, 8) 101 (7, 9, 8) 100 |
| Code Block |
|---|
Angle indices, QM angle (6, 9, 8) 118 (6, 9, 10) 107 (6, 9, 11) 97 (8, 9, 10) 115 (8, 9, 11) 115 (10, 9, 11) 103 |
...