55 |
|
Br 79.904 |
56 |
|
Kr 83.80 |
57 |
|
U 1.00 |
58 |
< |
GB 48.0428 |
58 |
> |
GB 48.0428 |
59 |
> |
linear 48.0428 |
60 |
|
end AtomTypes |
61 |
|
|
62 |
|
begin DirectionalAtomTypes |
70 |
|
TAP 1.7696 0.6145 1.1550 |
71 |
|
HEAD 1125 1125 250 |
72 |
|
GB 86.477 86.477 0 |
73 |
+ |
linear 86.477 86.477 0 |
74 |
|
end DirectionalAtomTypes |
75 |
|
|
76 |
|
begin GayBerneAtomTypes |
77 |
|
//Name Sigma 12b_ratio eps eps_ratio mu nu |
78 |
< |
GB 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 |
78 |
> |
GBPaper 3.35 3 .774729 .2 2.0 1.0 |
79 |
> |
linear 2.8104 3.555721 .774729 .150814 2.0 1.0 |
80 |
|
end GayBerneAtomTypes |
81 |
|
|
82 |
|
begin LennardJonesAtomTypes |