| 73 |
|
O_SPCE 0.15532 3.16549 |
| 74 |
|
O_SPC 0.15532 3.16549 |
| 75 |
|
CH4 0.279 3.73 |
| 76 |
< |
CH3 0.185 3.75 |
| 77 |
< |
CH2 0.0866 3.95 |
| 76 |
> |
//CH3 0.185 3.75 |
| 77 |
> |
//CH2 0.0866 3.95 |
| 78 |
|
CH 0.0189 4.68 |
| 79 |
|
C 0.101745452544 3.35 |
| 80 |
< |
thCH3 0.2146 3.76 |
| 81 |
< |
thCH2 0.1127 3.96 |
| 80 |
> |
CH3 0.2146 3.76 |
| 81 |
> |
CH2 0.1127 3.96 |
| 82 |
|
S 0.2504 4.45 |
| 83 |
|
end LennardJonesAtomTypes |
| 84 |
|
|
| 111 |
|
|
| 112 |
|
//LennardJones |
| 113 |
|
// sigma epsilon |
| 114 |
< |
Au thCH3 LennardJones 3.54 0.2146 |
| 115 |
< |
Au thCH2 LennardJones 3.54 0.1749 |
| 114 |
> |
Au CH3 LennardJones 3.54 0.2146 |
| 115 |
> |
Au CH2 LennardJones 3.54 0.1749 |
| 116 |
|
Au S LennardJones 4.45 9.180 |
| 117 |
|
|
| 118 |
|
//Shifted Morse |
| 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 |
| 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 |
| 245 |
|
|
| 246 |
|
|
| 245 |
– |
|
| 247 |
|
//UreyBradley |
| 248 |
|
//Atom1 Atom2 Atom3 UreyBradley Theta0 Ktheta S0 Kub |
| 249 |
|
//V_UreyBradleyBend = Ktheta(Theta - Theta0)^2 + Kub(S - S0)^2 |
| 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 |
| 297 |
|
|
| 296 |
– |
|
| 298 |
|
//Charmm |
| 299 |
|
//Atom1 Atom2 Atom3 Atom4 Charmm Kchi n delta [Kchi n delta] |
| 300 |
|
//V_Charmm = Kchi(1 + cos(n(chi) - delta)) |
