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gezelter |
1490 |
#ifndef _WATER_MD_ |
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#define _WATER_MD_ |
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molecule{ |
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chrisfen |
2349 |
name = "Cl-"; |
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tim |
2489 |
|
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chrisfen |
2349 |
atom[0]{ |
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type = "Cl-"; |
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position(0.0, 0.0, 0.0); |
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} |
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} |
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molecule{ |
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name = "Na+"; |
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tim |
2489 |
|
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chrisfen |
2349 |
atom[0]{ |
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type = "Na+"; |
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position(0.0, 0.0, 0.0); |
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} |
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} |
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molecule{ |
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gezelter |
1490 |
name = "SSD_E"; |
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tim |
2489 |
|
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gezelter |
1490 |
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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molecule{ |
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name = "SSD_RF"; |
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tim |
2489 |
|
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gezelter |
1490 |
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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molecule{ |
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name = "SSD"; |
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tim |
2489 |
|
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gezelter |
1490 |
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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molecule{ |
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name = "SSD1"; |
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tim |
2489 |
|
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gezelter |
1490 |
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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molecule{ |
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name = "TIP3P"; |
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tim |
2489 |
|
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gezelter |
1490 |
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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tim |
2489 |
|
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gezelter |
1490 |
rigidBody[0]{ |
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tim |
2489 |
|
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gezelter |
1490 |
members(0, 1, 2); |
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} |
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tim |
2489 |
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cutoffGroup{ |
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|
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gezelter |
1490 |
members(0, 1, 2); |
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} |
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} |
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molecule{ |
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name = "TIP4P"; |
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tim |
2489 |
|
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gezelter |
1490 |
atom[0]{ |
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type = "O_TIP4P"; |
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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_TIP4P"; |
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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_TIP4P"; |
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position( 0.0, -0.75695, 0.52032 ); |
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} |
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atom[3]{ |
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type = "EP_TIP4P"; |
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position( 0.0, 0.0, 0.08444 ); |
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} |
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tim |
2489 |
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gezelter |
1490 |
rigidBody[0]{ |
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tim |
2489 |
|
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gezelter |
1490 |
members(0, 1, 2, 3); |
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} |
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tim |
2489 |
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cutoffGroup{ |
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|
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gezelter |
1490 |
members(0, 1, 2, 3); |
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} |
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} |
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molecule{ |
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chrisfen |
2342 |
name = "TIP4P-Ew"; |
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tim |
2489 |
|
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chrisfen |
2342 |
atom[0]{ |
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type = "O_TIP4P-Ew"; |
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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_TIP4P-Ew"; |
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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_TIP4P-Ew"; |
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position( 0.0, -0.75695, 0.52032 ); |
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} |
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atom[3]{ |
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type = "EP_TIP4P-Ew"; |
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position( 0.0, 0.0, 0.05944 ); |
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} |
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tim |
2489 |
|
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chrisfen |
2342 |
rigidBody[0]{ |
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tim |
2489 |
|
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chrisfen |
2342 |
members(0, 1, 2, 3); |
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} |
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tim |
2489 |
|
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cutoffGroup{ |
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|
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chrisfen |
2342 |
members(0, 1, 2, 3); |
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} |
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} |
154 |
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molecule{ |
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gezelter |
1490 |
name = "TIP5P"; |
157 |
tim |
2489 |
|
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gezelter |
1490 |
atom[0]{ |
159 |
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type = "O_TIP5P"; |
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position( 0.0, 0.0, -0.06556 ); |
161 |
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} |
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atom[1]{ |
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type = "H_TIP5P"; |
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position( 0.0, 0.75695, 0.52032 ); |
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} |
166 |
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atom[2]{ |
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type = "H_TIP5P"; |
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position( 0.0, -0.75695, 0.52032 ); |
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} |
170 |
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atom[3]{ |
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type = "EP_TIP5P"; |
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position( 0.57154, 0.0, -0.46971 ); |
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} |
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atom[4]{ |
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type = "EP_TIP5P"; |
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position( -0.57154, 0.0, -0.46971 ); |
177 |
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} |
178 |
tim |
2489 |
|
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gezelter |
1490 |
rigidBody[0]{ |
180 |
tim |
2489 |
|
181 |
gezelter |
1490 |
members(0, 1, 2, 3, 4); |
182 |
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} |
183 |
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|
184 |
tim |
2489 |
|
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cutoffGroup{ |
186 |
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|
187 |
gezelter |
1490 |
members(0, 1, 2, 3, 4); |
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} |
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} |
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molecule{ |
192 |
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name = "SPCE"; |
193 |
tim |
2489 |
|
194 |
gezelter |
1490 |
atom[0]{ |
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type = "O_SPCE"; |
196 |
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position( 0.0, 0.0, -0.06461 ); |
197 |
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} |
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atom[1]{ |
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type = "H_SPCE"; |
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position( 0.0, 0.81649, 0.51275 ); |
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} |
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atom[2]{ |
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type = "H_SPCE"; |
204 |
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position( 0.0, -0.81649, 0.51275 ); |
205 |
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} |
206 |
tim |
2489 |
|
207 |
gezelter |
1490 |
rigidBody[0]{ |
208 |
tim |
2489 |
|
209 |
gezelter |
1490 |
members(0, 1, 2); |
210 |
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} |
211 |
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212 |
tim |
2489 |
|
213 |
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cutoffGroup{ |
214 |
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|
215 |
gezelter |
1490 |
members(0, 1, 2); |
216 |
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} |
217 |
chrisfen |
2342 |
} |
218 |
gezelter |
1490 |
|
219 |
chrisfen |
2342 |
molecule{ |
220 |
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name = "SPC"; |
221 |
tim |
2489 |
|
222 |
chrisfen |
2342 |
atom[0]{ |
223 |
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type = "O_SPC"; |
224 |
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position( 0.0, 0.0, -0.06461 ); |
225 |
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} |
226 |
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atom[1]{ |
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type = "H_SPC"; |
228 |
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position( 0.0, 0.81649, 0.51275 ); |
229 |
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} |
230 |
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atom[2]{ |
231 |
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type = "H_SPC"; |
232 |
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position( 0.0, -0.81649, 0.51275 ); |
233 |
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} |
234 |
tim |
2489 |
|
235 |
chrisfen |
2342 |
rigidBody[0]{ |
236 |
tim |
2489 |
|
237 |
chrisfen |
2342 |
members(0, 1, 2); |
238 |
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} |
239 |
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|
240 |
tim |
2489 |
|
241 |
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cutoffGroup{ |
242 |
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|
243 |
chrisfen |
2342 |
members(0, 1, 2); |
244 |
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} |
245 |
gezelter |
1490 |
} |
246 |
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247 |
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molecule{ |
248 |
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name = "DPD"; |
249 |
tim |
2489 |
|
250 |
gezelter |
1490 |
atom[0]{ |
251 |
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type = "DPD"; |
252 |
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position(0.0, 0.0, 0.0); |
253 |
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} |
254 |
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} |
255 |
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256 |
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#endif |