204 |
|
CH2 CH2 Harmonic 1.526 260 |
205 |
|
CH2 CH Harmonic 1.526 260 |
206 |
|
CH CH Harmonic 1.526 260 |
207 |
< |
S CH2 Harmonic 1.526 260 |
207 |
> |
S CH2 Harmonic 1.82 260 |
208 |
|
|
209 |
|
//Atom1 Atom2 Cubic b0 K3 K2 K1 K0 |
210 |
|
//V_Cubic = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 |
241 |
|
CH2 CH CH Harmonic 112.0 117.68 |
242 |
|
CH CH2 CH Harmonic 114.0 117.68 |
243 |
|
CH CH CH Harmonic 112.0 117.68 |
244 |
< |
S CH2 CH2 Harmonic 114.0 117.68 |
244 |
> |
S CH2 CH2 Harmonic 114.0 117.68 |
245 |
|
|
246 |
|
|
247 |
|
//UreyBradley |
293 |
|
CH CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
294 |
|
CH CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
295 |
|
CH CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
296 |
< |
S CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
296 |
> |
S CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
297 |
|
|
298 |
|
//Charmm |
299 |
|
//Atom1 Atom2 Atom3 Atom4 Charmm Kchi n delta [Kchi n delta] |