| 94 |
|
GBC6H6 88.781 88.781 177.561 |
| 95 |
|
GBCH3OH 4.056 20.258 20.999 |
| 96 |
|
GBH2O 1.777 0.581 1.196 |
| 97 |
– |
GBAr 1.777 0.581 1.196 |
| 98 |
– |
GBKr 1.777 0.581 1.196 |
| 97 |
|
PDIP 10.0 10.0 0 |
| 98 |
|
end DirectionalAtomTypes |
| 99 |
|
|
| 100 |
|
begin GayBerneAtomTypes |
| 101 |
< |
//Name d l eps eps_ratio dw |
| 102 |
< |
GBPaper 3.35 10.05 0.774729 0.2 1.0 |
| 103 |
< |
GBlinear 2.8104 9.993 0.774729 0.150814 1.0 |
| 104 |
< |
GBC6H6 4.65 2.03 0.540 3.67 0.6 |
| 105 |
< |
GBCH3OH 2.55 3.18 0.542 1.03 1.0 |
| 108 |
< |
GBAr 3.41 3.41 0.2381 1.0 1.0 |
| 109 |
< |
GBKr 3.83 3.83 0.3259 1.0 1.0 |
| 101 |
> |
//Name d l Ex Es Ee dw |
| 102 |
> |
GBPaper 3.35 10.05 0.774729 0.774729 0.154945 1.0 |
| 103 |
> |
GBlinear 2.8104 9.993 0.774729 0.774729 0.116839 1.0 |
| 104 |
> |
GBC6H6 4.65 2.03 0.540 0.540 1.9818 0.6 |
| 105 |
> |
GBCH3OH 2.55 3.18 0.542 0.542 0.55826 1.0 |
| 106 |
|
end GayBerneAtomTypes |
| 107 |
|
|
| 108 |
|
begin LennardJonesAtomTypes |
