| 11 |
|
CH2 14.03 |
| 12 |
|
CH 13.02 |
| 13 |
|
SSD 18.0153 |
| 14 |
+ |
SSD1 18.0153 |
| 15 |
+ |
SSD_E 18.0153 |
| 16 |
+ |
SSD_RF 18.0153 |
| 17 |
|
HEAD 196 |
| 18 |
|
TB1 14.03 |
| 19 |
|
TE1 15.04 |
| 72 |
|
Kr 0.32590340268 3.83 |
| 73 |
|
end LennardJonesAtomTypes |
| 74 |
|
|
| 75 |
< |
begin ChargeAtomTypes |
| 76 |
< |
end ChargeAtomTypes |
| 75 |
> |
begin ElectrostaticAtomTypes |
| 76 |
> |
end ElectrostaticAtomTypes |
| 77 |
|
|
| 75 |
– |
begin DipoleAtomTypes |
| 76 |
– |
end DipoleAtomTypes |
| 77 |
– |
|
| 78 |
|
begin StickyAtomTypes |
| 79 |
|
end StickyAtomTypes |
| 80 |
– |
|
| 80 |
|
|
| 82 |
– |
begin DirectionalAtomType |
| 83 |
– |
//AtomTypeName isDipole isSticky I_xx (amu*Ang^2) I_yy I_zz dipole (Debye) w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
| 84 |
– |
SSD 1 1 1.7696 0.6145 1.1550 2.35 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0 |
| 85 |
– |
HEAD 1 0 1125 1125 250 20.6 |
| 86 |
– |
end DirectionalAtomType |
| 81 |
|
|
| 82 |
|
begin BondTypes |
| 83 |
|
|
| 118 |
|
//V_Quartic = Ki(b - b0)^i + Kj(b - b0)^j + ... |
| 119 |
|
|
| 120 |
|
|
| 121 |
< |
end s |
| 121 |
> |
end BondTypes |
| 122 |
|
|
| 123 |
|
begin BendTypes |
| 124 |
|
|
| 257 |
|
//Atom1 Atom2 Atom3 Atom4 Polynomial i Ki [j Kj] |
| 258 |
|
//VPolynomial = Ki (cos phi)^i + ... + Kj (cos phi)^j |
| 259 |
|
|
| 260 |
< |
end TorsionTypes |
| 260 |
> |
end TorsionTypes |
| 261 |
> |
|
| 262 |
> |
|
