| 90 |
|
|
| 91 |
|
begin DirectionalAtomTypes |
| 92 |
|
//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
| 93 |
+ |
//Au 0.24437807 0.24437807 0.00 |
| 94 |
|
SSD 1.7696 0.6145 1.1550 |
| 95 |
|
SSD1 1.7696 0.6145 1.1550 |
| 96 |
|
SSD_E 1.7696 0.6145 1.1550 |
| 146 |
|
|
| 147 |
|
|
| 148 |
|
// Metal non-metal interactions. |
| 149 |
< |
// Format: Metal Atom Type, Non-Metal Atom Type, Interaction Type, Interaction Parameters |
| 150 |
< |
// Where interaction type can be: MAW, LennardJones or ShiftedMorse or RepulsiveMorse |
| 151 |
< |
begin MetalNonMetalInteractions |
| 149 |
> |
// Format: Metal Atom, Non-Metal Atom, Interaction Type, Interaction Parameters |
| 150 |
> |
// Interaction type can be: MAW, LennardJones or ShiftedMorse or RepulsiveMorse |
| 151 |
> |
begin NonBondedInteractions |
| 152 |
|
|
| 153 |
|
//MAW (Metal Angular Water section) |
| 154 |
|
// r_e, D_e beta ca1 cb1 |
| 155 |
|
Cu SSD_E MAW 2.5525 1.9850 1.1680 1.1250 0.750000 |
| 155 |
– |
//Au SSD_E MAW 2.8170 1.7850 1.2680 1.2500 0.2050 0.0 |
| 156 |
– |
//Au SSD_E MAW 2.7510 2.95 1.101 0.750000 0.750000 |
| 157 |
– |
//1. 1.5 2.6500001 -3.000162356E-2 1.30999744 |
| 158 |
– |
//Au SSD_E MAW 2.7 1.06 1.264 0.16 0.8 |
| 156 |
|
Au SSD_E MAW 2.68 0.6 1.33 0.95 -0.25 |
| 157 |
|
|
| 158 |
|
//LennardJones |
| 173 |
|
//Repulsive Power |
| 174 |
|
Au ON RepulsivePower 3.47005 0.186208 11 |
| 175 |
|
Au NO RepulsivePower 3.53955 0.168629 11 |
| 176 |
< |
end MetalNonMetalInteractions |
| 176 |
> |
end NonBondedInteractions |
| 177 |
|
|
| 178 |
|
|
| 179 |
|
begin ChargeAtomTypes |
