| 34 |
|
TB3 28.06 |
| 35 |
|
TE3 30.08 |
| 36 |
|
H 1.00794 |
| 37 |
< |
He 4.002602 |
| 37 |
> |
He 4.002602 |
| 38 |
|
C 12.0107 |
| 39 |
|
N 14.00674 |
| 40 |
|
O 15.9994 |
| 44 |
|
Cl 35.4527 |
| 45 |
|
Ar 39.948 |
| 46 |
|
Br 79.904 |
| 47 |
< |
Kr 83.80 |
| 48 |
< |
Cl- 35.4527 |
| 49 |
< |
Na+ 22.9898 |
| 47 |
> |
Kr 83.80 |
| 48 |
> |
U 1.00 |
| 49 |
> |
GB 48.0428 |
| 50 |
|
end AtomTypes |
| 51 |
|
|
| 52 |
|
begin DirectionalAtomTypes |
| 56 |
|
SSD_E 1.7696 0.6145 1.1550 |
| 57 |
|
SSD_RF 1.7696 0.6145 1.1550 |
| 58 |
|
HEAD 1125 1125 250 |
| 59 |
+ |
GB 86.477 86.477 0 |
| 60 |
|
end DirectionalAtomTypes |
| 61 |
< |
|
| 61 |
> |
|
| 62 |
> |
begin GayBerneAtomTypes |
| 63 |
> |
//Name Sigma 12b_ratio eps eps_ratio mu nu |
| 64 |
> |
GB 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 |
| 65 |
> |
end GayBerneAtomTypes |
| 66 |
> |
|
| 67 |
|
begin LennardJonesAtomTypes |
| 68 |
|
//Name epsilon sigma |
| 69 |
|
SSD 0.152 3.051 |
| 98 |
|
Ar 0.238068461226 3.41 |
| 99 |
|
Br 0.511111921764 3.54 |
| 100 |
|
Kr 0.32590340268 3.83 |
| 101 |
< |
Cl- 0.100 4.445 |
| 96 |
< |
Na+ 0.118 2.579 |
| 101 |
> |
U 1.0 1.0 |
| 102 |
|
end LennardJonesAtomTypes |
| 103 |
|
|
| 104 |
|
begin ChargeAtomTypes |
| 113 |
|
H_SPC 0.42 |
| 114 |
|
EP_TIP4P -1.040 |
| 115 |
|
EP_TIP5P -0.241 |
| 116 |
< |
Cl- -1.0 |
| 112 |
< |
Na+ 1.0 |
| 116 |
> |
Cl -1.0 |
| 117 |
|
end ChargeAtomTypes |
| 118 |
|
|
| 119 |
|
begin MultipoleAtomTypes |
