| 60 |
|
} |
| 61 |
|
|
| 62 |
|
molecule{ |
| 63 |
+ |
name = "TRED"; |
| 64 |
+ |
|
| 65 |
+ |
atom[0]{ |
| 66 |
+ |
type = "TRED"; |
| 67 |
+ |
position( 0.0, 0.0, 0.0 ); |
| 68 |
+ |
orientation( 0.0, 0.0, 0.0 ); |
| 69 |
+ |
} |
| 70 |
+ |
atom[1]{ |
| 71 |
+ |
type = "EP_TRED"; |
| 72 |
+ |
position( 0.0, 0.0, 0.5 ); |
| 73 |
+ |
} |
| 74 |
+ |
|
| 75 |
+ |
rigidBody[0]{ |
| 76 |
+ |
members(0, 1); |
| 77 |
+ |
} |
| 78 |
+ |
} |
| 79 |
+ |
|
| 80 |
+ |
molecule{ |
| 81 |
|
name = "TIP3P"; |
| 82 |
|
|
| 83 |
|
atom[0]{ |
| 92 |
|
type = "H_TIP3P"; |
| 93 |
|
position( 0.0, -0.75695, 0.52032 ); |
| 94 |
|
} |
| 77 |
– |
|
| 95 |
|
|
| 96 |
< |
rigidBody[0]{ |
| 80 |
< |
|
| 96 |
> |
rigidBody[0]{ |
| 97 |
|
members(0, 1, 2); |
| 98 |
< |
} |
| 83 |
< |
|
| 84 |
< |
|
| 85 |
< |
cutoffGroup{ |
| 86 |
< |
|
| 87 |
< |
members(0, 1, 2); |
| 88 |
< |
} |
| 98 |
> |
} |
| 99 |
|
} |
| 100 |
|
|
| 101 |
|
molecule{ |
| 118 |
|
position( 0.0, 0.0, 0.08444 ); |
| 119 |
|
} |
| 120 |
|
|
| 121 |
< |
rigidBody[0]{ |
| 112 |
< |
|
| 121 |
> |
rigidBody[0]{ |
| 122 |
|
members(0, 1, 2, 3); |
| 123 |
< |
} |
| 115 |
< |
|
| 116 |
< |
|
| 117 |
< |
cutoffGroup{ |
| 118 |
< |
|
| 119 |
< |
members(0, 1, 2, 3); |
| 120 |
< |
} |
| 123 |
> |
} |
| 124 |
|
} |
| 125 |
|
|
| 126 |
|
molecule{ |
| 143 |
|
position( 0.0, 0.0, 0.05944 ); |
| 144 |
|
} |
| 145 |
|
|
| 146 |
< |
rigidBody[0]{ |
| 144 |
< |
|
| 146 |
> |
rigidBody[0]{ |
| 147 |
|
members(0, 1, 2, 3); |
| 148 |
|
} |
| 147 |
– |
|
| 148 |
– |
|
| 149 |
– |
cutoffGroup{ |
| 150 |
– |
|
| 151 |
– |
members(0, 1, 2, 3); |
| 152 |
– |
} |
| 149 |
|
} |
| 150 |
|
|
| 151 |
|
molecule{ |
| 173 |
|
} |
| 174 |
|
|
| 175 |
|
rigidBody[0]{ |
| 180 |
– |
|
| 176 |
|
members(0, 1, 2, 3, 4); |
| 177 |
|
} |
| 183 |
– |
|
| 184 |
– |
|
| 185 |
– |
cutoffGroup{ |
| 186 |
– |
|
| 187 |
– |
members(0, 1, 2, 3, 4); |
| 188 |
– |
} |
| 178 |
|
} |
| 179 |
|
|
| 180 |
|
molecule{ |
| 201 |
|
position( -0.57154, 0.0, -0.46971 ); |
| 202 |
|
} |
| 203 |
|
|
| 204 |
< |
rigidBody[0]{ |
| 216 |
< |
|
| 204 |
> |
rigidBody[0]{ |
| 205 |
|
members(0, 1, 2, 3, 4); |
| 206 |
|
} |
| 219 |
– |
|
| 220 |
– |
|
| 221 |
– |
cutoffGroup{ |
| 222 |
– |
|
| 223 |
– |
members(0, 1, 2, 3, 4); |
| 224 |
– |
} |
| 207 |
|
} |
| 208 |
|
|
| 209 |
|
molecule{ |
| 222 |
|
position( 0.0, -0.81649, 0.51275 ); |
| 223 |
|
} |
| 224 |
|
|
| 225 |
< |
rigidBody[0]{ |
| 244 |
< |
|
| 225 |
> |
rigidBody[0]{ |
| 226 |
|
members(0, 1, 2); |
| 227 |
|
} |
| 247 |
– |
|
| 248 |
– |
|
| 249 |
– |
cutoffGroup{ |
| 250 |
– |
|
| 251 |
– |
members(0, 1, 2); |
| 252 |
– |
} |
| 228 |
|
} |
| 229 |
|
|
| 230 |
|
molecule{ |
| 243 |
|
position( 0.0, -0.81649, 0.51275 ); |
| 244 |
|
} |
| 245 |
|
|
| 246 |
< |
rigidBody[0]{ |
| 272 |
< |
|
| 246 |
> |
rigidBody[0]{ |
| 247 |
|
members(0, 1, 2); |
| 248 |
|
} |
| 275 |
– |
|
| 276 |
– |
|
| 277 |
– |
cutoffGroup{ |
| 278 |
– |
|
| 279 |
– |
members(0, 1, 2); |
| 280 |
– |
} |
| 249 |
|
} |
| 250 |
|
|
| 251 |
|
molecule{ |
