| 1 |
#ifndef _WATER_MD_ |
| 2 |
#define _WATER_MD_ |
| 3 |
|
| 4 |
molecule{ |
| 5 |
name = "Cl-"; |
| 6 |
|
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atom[0]{ |
| 8 |
type = "Cl-"; |
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position(0.0, 0.0, 0.0); |
| 10 |
} |
| 11 |
} |
| 12 |
|
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molecule{ |
| 14 |
name = "Na+"; |
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|
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atom[0]{ |
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type = "Na+"; |
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position(0.0, 0.0, 0.0); |
| 19 |
} |
| 20 |
} |
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|
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molecule{ |
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name = "SSDQ"; |
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|
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atom[0]{ |
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type = "SSDQ"; |
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position( 0.0, 0.0, 0.0 ); |
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orientation( 0.0, 0.0, 0.0 ); |
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} |
| 30 |
} |
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|
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molecule{ |
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name = "SSD_E"; |
| 34 |
|
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atom[0]{ |
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type = "SSD_E"; |
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position( 0.0, 0.0, 0.0 ); |
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orientation( 0.0, 0.0, 0.0 ); |
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} |
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} |
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|
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molecule{ |
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name = "SSD_RF"; |
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|
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atom[0]{ |
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type = "SSD_RF"; |
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position( 0.0, 0.0, 0.0 ); |
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orientation( 0.0, 0.0, 0.0 ); |
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} |
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} |
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|
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molecule{ |
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name = "SSD"; |
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|
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atom[0]{ |
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type = "SSD"; |
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position( 0.0, 0.0, 0.0 ); |
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orientation( 0.0, 0.0, 0.0 ); |
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} |
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} |
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|
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molecule{ |
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name = "SSD1"; |
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|
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atom[0]{ |
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type = "SSD1"; |
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position( 0.0, 0.0, 0.0 ); |
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orientation( 0.0, 0.0, 0.0 ); |
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} |
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} |
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|
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molecule{ |
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name = "TRED"; |
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|
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atom[0]{ |
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type = "TRED"; |
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position( 0.0, 0.0, 0.0 ); |
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orientation( 0.0, 0.0, 0.0 ); |
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} |
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atom[1]{ |
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type = "EP_TRED"; |
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position( 0.0, 0.0, 0.5 ); |
| 83 |
} |
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|
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rigidBody[0]{ |
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members(0, 1); |
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} |
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} |
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|
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molecule{ |
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name = "TIP3P"; |
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|
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atom[0]{ |
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type = "O_TIP3P"; |
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position( 0.0, 0.0, -0.06556 ); |
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} |
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atom[1]{ |
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type = "H_TIP3P"; |
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position( 0.0, 0.75695, 0.52032 ); |
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} |
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atom[2]{ |
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type = "H_TIP3P"; |
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position( 0.0, -0.75695, 0.52032 ); |
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} |
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|
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rigidBody[0]{ |
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members(0, 1, 2); |
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} |
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} |
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|
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molecule{ |
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name = "TIP4P"; |
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|
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atom[0]{ |
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type = "O_TIP4P"; |
| 116 |
position( 0.0, 0.0, -0.06556 ); |
| 117 |
} |
| 118 |
atom[1]{ |
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type = "H_TIP4P"; |
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position( 0.0, 0.75695, 0.52032 ); |
| 121 |
} |
| 122 |
atom[2]{ |
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type = "H_TIP4P"; |
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position( 0.0, -0.75695, 0.52032 ); |
| 125 |
} |
| 126 |
atom[3]{ |
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type = "EP_TIP4P"; |
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position( 0.0, 0.0, 0.08444 ); |
| 129 |
} |
| 130 |
|
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rigidBody[0]{ |
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members(0, 1, 2, 3); |
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} |
| 134 |
} |
| 135 |
|
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molecule{ |
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name = "TIP4P-Ew"; |
| 138 |
|
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atom[0]{ |
| 140 |
type = "O_TIP4P-Ew"; |
| 141 |
position( 0.0, 0.0, -0.06556 ); |
| 142 |
} |
| 143 |
atom[1]{ |
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type = "H_TIP4P-Ew"; |
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position( 0.0, 0.75695, 0.52032 ); |
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} |
| 147 |
atom[2]{ |
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type = "H_TIP4P-Ew"; |
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position( 0.0, -0.75695, 0.52032 ); |
| 150 |
} |
| 151 |
atom[3]{ |
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type = "EP_TIP4P-Ew"; |
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position( 0.0, 0.0, 0.05944 ); |
| 154 |
} |
| 155 |
|
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rigidBody[0]{ |
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members(0, 1, 2, 3); |
| 158 |
} |
| 159 |
} |
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|
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molecule{ |
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name = "TIP5P"; |
| 163 |
|
| 164 |
atom[0]{ |
| 165 |
type = "O_TIP5P"; |
| 166 |
position( 0.0, 0.0, -0.06556 ); |
| 167 |
} |
| 168 |
atom[1]{ |
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type = "H_TIP5P"; |
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position( 0.0, 0.75695, 0.52032 ); |
| 171 |
} |
| 172 |
atom[2]{ |
| 173 |
type = "H_TIP5P"; |
| 174 |
position( 0.0, -0.75695, 0.52032 ); |
| 175 |
} |
| 176 |
atom[3]{ |
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type = "EP_TIP5P"; |
| 178 |
position( 0.57154, 0.0, -0.46971 ); |
| 179 |
} |
| 180 |
atom[4]{ |
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type = "EP_TIP5P"; |
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position( -0.57154, 0.0, -0.46971 ); |
| 183 |
} |
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|
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rigidBody[0]{ |
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members(0, 1, 2, 3, 4); |
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} |
| 188 |
} |
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|
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molecule{ |
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name = "TIP5P-E"; |
| 192 |
|
| 193 |
atom[0]{ |
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type = "O_TIP5P-E"; |
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position( 0.0, 0.0, -0.06556 ); |
| 196 |
} |
| 197 |
atom[1]{ |
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type = "H_TIP5P"; |
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position( 0.0, 0.75695, 0.52032 ); |
| 200 |
} |
| 201 |
atom[2]{ |
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type = "H_TIP5P"; |
| 203 |
position( 0.0, -0.75695, 0.52032 ); |
| 204 |
} |
| 205 |
atom[3]{ |
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type = "EP_TIP5P"; |
| 207 |
position( 0.57154, 0.0, -0.46971 ); |
| 208 |
} |
| 209 |
atom[4]{ |
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type = "EP_TIP5P"; |
| 211 |
position( -0.57154, 0.0, -0.46971 ); |
| 212 |
} |
| 213 |
|
| 214 |
rigidBody[0]{ |
| 215 |
members(0, 1, 2, 3, 4); |
| 216 |
} |
| 217 |
} |
| 218 |
|
| 219 |
molecule{ |
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name = "SPCE"; |
| 221 |
|
| 222 |
atom[0]{ |
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type = "O_SPCE"; |
| 224 |
position( 0.0, 0.0, -0.06461 ); |
| 225 |
} |
| 226 |
atom[1]{ |
| 227 |
type = "H_SPCE"; |
| 228 |
position( 0.0, 0.81649, 0.51275 ); |
| 229 |
} |
| 230 |
atom[2]{ |
| 231 |
type = "H_SPCE"; |
| 232 |
position( 0.0, -0.81649, 0.51275 ); |
| 233 |
} |
| 234 |
|
| 235 |
rigidBody[0]{ |
| 236 |
members(0, 1, 2); |
| 237 |
} |
| 238 |
} |
| 239 |
|
| 240 |
molecule{ |
| 241 |
name = "SPC"; |
| 242 |
|
| 243 |
atom[0]{ |
| 244 |
type = "O_SPC"; |
| 245 |
position( 0.0, 0.0, -0.06461 ); |
| 246 |
} |
| 247 |
atom[1]{ |
| 248 |
type = "H_SPC"; |
| 249 |
position( 0.0, 0.81649, 0.51275 ); |
| 250 |
} |
| 251 |
atom[2]{ |
| 252 |
type = "H_SPC"; |
| 253 |
position( 0.0, -0.81649, 0.51275 ); |
| 254 |
} |
| 255 |
|
| 256 |
rigidBody[0]{ |
| 257 |
members(0, 1, 2); |
| 258 |
} |
| 259 |
} |
| 260 |
|
| 261 |
molecule{ |
| 262 |
name = "DPD"; |
| 263 |
|
| 264 |
atom[0]{ |
| 265 |
type = "DPD"; |
| 266 |
position(0.0, 0.0, 0.0); |
| 267 |
} |
| 268 |
} |
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|
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#endif |
