56 |
|
Kr 83.80 |
57 |
|
U 1.00 |
58 |
|
GBPaper 48.0428 |
59 |
< |
linear 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 |
74 |
|
HEAD 1125 1125 250 |
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 |
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 |
|
|