55 |
|
Br 79.904 |
56 |
|
Kr 83.80 |
57 |
|
U 1.00 |
58 |
< |
GB 48.0428 |
59 |
< |
linear 48.0428 |
58 |
> |
GBPaper 48.0428 |
59 |
> |
linear 48.0428 |
60 |
> |
Pchg+ 5.000 |
61 |
> |
Pchg- 5.000 |
62 |
> |
PDIP 10.000 |
63 |
> |
DPD 72.06112 |
64 |
|
end AtomTypes |
65 |
|
|
66 |
|
begin DirectionalAtomTypes |
73 |
|
SSD_RF 1.7696 0.6145 1.1550 |
74 |
|
TAP 1.7696 0.6145 1.1550 |
75 |
|
HEAD 1125 1125 250 |
76 |
< |
GB 86.477 86.477 0 |
76 |
> |
GBPaper 86.477 86.477 0 |
77 |
|
linear 86.477 86.477 0 |
78 |
+ |
PDIP 10.0 10.0 0 |
79 |
|
end DirectionalAtomTypes |
80 |
|
|
81 |
|
begin GayBerneAtomTypes |
82 |
< |
//Name Sigma 12b_ratio eps eps_ratio mu nu |
83 |
< |
GB 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 |
84 |
< |
linear 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 |
82 |
> |
//Name Sigma l2b_ratio eps eps_ratio mu nu |
83 |
> |
GBPaper 3.35 3.0 0.774729 0.2 2.0 1.0 |
84 |
> |
linear 2.8104 3.555721 0.774729 0.150814 2.0 1.0 |
85 |
|
end GayBerneAtomTypes |
86 |
|
|
87 |
|
begin LennardJonesAtomTypes |
125 |
|
Br 0.511111921764 3.54 |
126 |
|
Kr 0.32590340268 3.83 |
127 |
|
U 1.0 1.0 |
128 |
+ |
Pchg+ 0.1 3.0 |
129 |
+ |
Pchg- 0.1 3.0 |
130 |
+ |
PDIP 0.15 5.0 |
131 |
+ |
DPD 1.194 4.70 |
132 |
|
end LennardJonesAtomTypes |
133 |
|
|
134 |
|
begin ChargeAtomTypes |
148 |
|
Cl -1.0 |
149 |
|
Cl- -1.0 |
150 |
|
Na+ 1.0 |
151 |
+ |
Pchg+ 0.5 |
152 |
+ |
Pchg- -1.0 |
153 |
|
end ChargeAtomTypes |
154 |
|
|
155 |
|
begin MultipoleAtomTypes |
191 |
|
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
192 |
|
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
193 |
|
TAP dq 0.0 0.0 0.0 2.12 -1.682 1.762 -0.08 |
194 |
+ |
PDIP d 0.0 0.0 0.0 9.6064 |
195 |
|
//HDP s 0.0 0.0 0.0 20.6 4.63 |
196 |
|
end MultipoleAtomTypes |
197 |
|
|