| 157 |
|
|
| 158 |
|
atom[0]{ |
| 159 |
|
type = "O_TIP5P"; |
| 160 |
+ |
position( 0.0, 0.0, -0.06556 ); |
| 161 |
+ |
} |
| 162 |
+ |
atom[1]{ |
| 163 |
+ |
type = "H_TIP5P"; |
| 164 |
+ |
position( 0.0, 0.75695, 0.52032 ); |
| 165 |
+ |
} |
| 166 |
+ |
atom[2]{ |
| 167 |
+ |
type = "H_TIP5P"; |
| 168 |
+ |
position( 0.0, -0.75695, 0.52032 ); |
| 169 |
+ |
} |
| 170 |
+ |
atom[3]{ |
| 171 |
+ |
type = "EP_TIP5P"; |
| 172 |
+ |
position( 0.57154, 0.0, -0.46971 ); |
| 173 |
+ |
} |
| 174 |
+ |
atom[4]{ |
| 175 |
+ |
type = "EP_TIP5P"; |
| 176 |
+ |
position( -0.57154, 0.0, -0.46971 ); |
| 177 |
+ |
} |
| 178 |
+ |
|
| 179 |
+ |
rigidBody[0]{ |
| 180 |
+ |
|
| 181 |
+ |
members(0, 1, 2, 3, 4); |
| 182 |
+ |
} |
| 183 |
+ |
|
| 184 |
+ |
|
| 185 |
+ |
cutoffGroup{ |
| 186 |
+ |
|
| 187 |
+ |
members(0, 1, 2, 3, 4); |
| 188 |
+ |
} |
| 189 |
+ |
} |
| 190 |
+ |
|
| 191 |
+ |
molecule{ |
| 192 |
+ |
name = "TIP5P-E"; |
| 193 |
+ |
|
| 194 |
+ |
atom[0]{ |
| 195 |
+ |
type = "O_TIP5P-E"; |
| 196 |
|
position( 0.0, 0.0, -0.06556 ); |
| 197 |
|
} |
| 198 |
|
atom[1]{ |