14 |
|
SSD1 18.0153 |
15 |
|
SSD_E 18.0153 |
16 |
|
SSD_RF 18.0153 |
17 |
< |
SHED 18.0153 |
17 |
> |
TAP 18.0153 |
18 |
|
O_TIP3P 15.9994 |
19 |
|
O_TIP4P 15.9994 |
20 |
|
O_TIP4P-Ew 15.9994 |
59 |
|
SSD1 1.7696 0.6145 1.1550 |
60 |
|
SSD_E 1.7696 0.6145 1.1550 |
61 |
|
SSD_RF 1.7696 0.6145 1.1550 |
62 |
< |
SHED 1.7696 0.6145 1.1550 |
62 |
> |
TAP 1.7696 0.6145 1.1550 |
63 |
|
HEAD 1125 1125 250 |
64 |
|
end DirectionalAtomTypes |
65 |
|
|
69 |
|
SSD1 0.152 3.016 |
70 |
|
SSD_E 0.152 3.035 |
71 |
|
SSD_RF 0.152 3.019 |
72 |
< |
SHED 0.152 3.035 |
72 |
> |
TAP 0.152 3.035 |
73 |
|
O_TIP3P 0.1521 3.15061 |
74 |
|
O_TIP4P 0.1550 3.15365 |
75 |
|
O_TIP4P-Ew 0.16275 3.16435 |
157 |
|
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
158 |
|
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
159 |
|
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
160 |
< |
SHED dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
160 |
> |
TAP dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
161 |
|
//HDP s 0.0 0.0 0.0 20.6 4.63 |
162 |
|
end MultipoleAtomTypes |
163 |
|
|
171 |
|
|
172 |
|
begin StickyPowerAtomTypes |
173 |
|
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
174 |
< |
SHED 0.07715 8.7 3.90 2.40 3.80 2.75 3.35 |
174 |
> |
TAP 0.07715 9.5 4.90 2.75 3.80 2.75 3.05 |
175 |
|
end StickyPowerAtomTypes |
176 |
|
|
177 |
|
begin BondTypes |