| 55 |
|
Br 79.904 |
| 56 |
|
Kr 83.80 |
| 57 |
|
U 1.00 |
| 58 |
< |
GB 48.0428 |
| 58 |
> |
GBPaper 48.0428 |
| 59 |
> |
linear 48.0428 |
| 60 |
> |
Pchg+ 5.000 |
| 61 |
> |
Pchg- 5.000 |
| 62 |
> |
PDIP 10.000 |
| 63 |
|
end AtomTypes |
| 64 |
|
|
| 65 |
|
begin DirectionalAtomTypes |
| 72 |
|
SSD_RF 1.7696 0.6145 1.1550 |
| 73 |
|
TAP 1.7696 0.6145 1.1550 |
| 74 |
|
HEAD 1125 1125 250 |
| 75 |
< |
GB 86.477 86.477 0 |
| 75 |
> |
GBPaper 86.477 86.477 0 |
| 76 |
> |
linear 86.477 86.477 0 |
| 77 |
> |
PDIP 10.0 10.0 0 |
| 78 |
|
end DirectionalAtomTypes |
| 79 |
|
|
| 80 |
|
begin GayBerneAtomTypes |
| 81 |
< |
//Name Sigma 12b_ratio eps eps_ratio mu nu |
| 82 |
< |
GB 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 |
| 81 |
> |
//Name Sigma l2b_ratio eps eps_ratio mu nu |
| 82 |
> |
GBPaper 3.35 3.0 0.774729 0.2 2.0 1.0 |
| 83 |
> |
linear 2.8104 3.555721 0.774729 0.150814 2.0 1.0 |
| 84 |
|
end GayBerneAtomTypes |
| 85 |
|
|
| 86 |
|
begin LennardJonesAtomTypes |
| 124 |
|
Br 0.511111921764 3.54 |
| 125 |
|
Kr 0.32590340268 3.83 |
| 126 |
|
U 1.0 1.0 |
| 127 |
+ |
Pchg+ 0.1 3.0 |
| 128 |
+ |
Pchg- 0.1 3.0 |
| 129 |
+ |
PDIP 0.15 5.0 |
| 130 |
|
end LennardJonesAtomTypes |
| 131 |
|
|
| 132 |
|
begin ChargeAtomTypes |
| 146 |
|
Cl -1.0 |
| 147 |
|
Cl- -1.0 |
| 148 |
|
Na+ 1.0 |
| 149 |
+ |
Pchg+ 0.5 |
| 150 |
+ |
Pchg- -1.0 |
| 151 |
|
end ChargeAtomTypes |
| 152 |
|
|
| 153 |
|
begin MultipoleAtomTypes |
| 189 |
|
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
| 190 |
|
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
| 191 |
|
TAP dq 0.0 0.0 0.0 2.12 -1.682 1.762 -0.08 |
| 192 |
+ |
PDIP d 0.0 0.0 0.0 9.6064 |
| 193 |
|
//HDP s 0.0 0.0 0.0 20.6 4.63 |
| 194 |
|
end MultipoleAtomTypes |
| 195 |
|
|
