14 |
|
SSD1 18.0153 |
15 |
|
SSD_E 18.0153 |
16 |
|
SSD_RF 18.0153 |
17 |
+ |
TAP 18.0153 |
18 |
|
O_TIP3P 15.9994 |
19 |
|
O_TIP4P 15.9994 |
20 |
|
O_TIP5P 15.9994 |
56 |
|
SSD1 1.7696 0.6145 1.1550 |
57 |
|
SSD_E 1.7696 0.6145 1.1550 |
58 |
|
SSD_RF 1.7696 0.6145 1.1550 |
59 |
+ |
TAP 1.7696 0.6145 1.1550 |
60 |
|
HEAD 1125 1125 250 |
61 |
|
GB 86.477 86.477 0 |
62 |
|
end DirectionalAtomTypes |
71 |
|
SSD 0.152 3.051 |
72 |
|
SSD1 0.152 3.016 |
73 |
|
SSD_E 0.152 3.035 |
74 |
< |
SSD_RF 0.152 3.019 |
74 |
> |
SSD_RF 0.152 3.019 |
75 |
> |
TAP 0.152 3.035 |
76 |
|
O_TIP3P 0.1521 3.15061 |
77 |
|
O_TIP4P 0.1550 3.15365 |
78 |
|
O_TIP5P 0.16 3.12 |
155 |
|
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
156 |
|
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
157 |
|
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
158 |
+ |
TAP dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
159 |
|
//HDP s 0.0 0.0 0.0 20.6 4.63 |
160 |
|
end MultipoleAtomTypes |
161 |
|
|
167 |
|
SSD1 0.07715 3.6613 3.6613 2.75 3.35 2.75 4.0 |
168 |
|
end StickyAtomTypes |
169 |
|
|
170 |
+ |
begin StickyPowerAtomTypes |
171 |
+ |
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
172 |
+ |
TAP 0.075 7.5 0.0 2.75 3.75 2.75 3.25 |
173 |
+ |
end StickyPowerAtomTypes |
174 |
|
|
175 |
|
begin BondTypes |
176 |
|
|