3 |
|
|
4 |
|
molecule{ |
5 |
|
name = "Cl-"; |
6 |
< |
nAtoms = 1; |
6 |
> |
|
7 |
|
atom[0]{ |
8 |
|
type = "Cl-"; |
9 |
|
position(0.0, 0.0, 0.0); |
12 |
|
|
13 |
|
molecule{ |
14 |
|
name = "Na+"; |
15 |
< |
nAtoms = 1; |
15 |
> |
|
16 |
|
atom[0]{ |
17 |
|
type = "Na+"; |
18 |
|
position(0.0, 0.0, 0.0); |
21 |
|
|
22 |
|
molecule{ |
23 |
|
name = "SSD_E"; |
24 |
< |
nAtoms = 1; |
24 |
> |
|
25 |
|
atom[0]{ |
26 |
|
type = "SSD_E"; |
27 |
|
position( 0.0, 0.0, 0.0 ); |
31 |
|
|
32 |
|
molecule{ |
33 |
|
name = "SSD_RF"; |
34 |
< |
nAtoms = 1; |
34 |
> |
|
35 |
|
atom[0]{ |
36 |
|
type = "SSD_RF"; |
37 |
|
position( 0.0, 0.0, 0.0 ); |
41 |
|
|
42 |
|
molecule{ |
43 |
|
name = "SSD"; |
44 |
< |
nAtoms = 1; |
44 |
> |
|
45 |
|
atom[0]{ |
46 |
|
type = "SSD"; |
47 |
|
position( 0.0, 0.0, 0.0 ); |
51 |
|
|
52 |
|
molecule{ |
53 |
|
name = "SSD1"; |
54 |
< |
nAtoms = 1; |
54 |
> |
|
55 |
|
atom[0]{ |
56 |
|
type = "SSD1"; |
57 |
|
position( 0.0, 0.0, 0.0 ); |
61 |
|
|
62 |
|
molecule{ |
63 |
|
name = "TIP3P"; |
64 |
< |
nAtoms = 3; |
64 |
> |
|
65 |
|
atom[0]{ |
66 |
|
type = "O_TIP3P"; |
67 |
|
position( 0.0, 0.0, -0.06556 ); |
75 |
|
position( 0.0, -0.75695, 0.52032 ); |
76 |
|
} |
77 |
|
|
78 |
< |
nRigidBodies = 1; |
78 |
> |
|
79 |
|
rigidBody[0]{ |
80 |
< |
nMembers = 3; |
80 |
> |
|
81 |
|
members(0, 1, 2); |
82 |
|
} |
83 |
|
|
84 |
< |
nCutoffGroups = 1; |
85 |
< |
cutoffGroup[0]{ |
86 |
< |
nMembers = 3; |
84 |
> |
|
85 |
> |
cutoffGroup{ |
86 |
> |
|
87 |
|
members(0, 1, 2); |
88 |
|
} |
89 |
|
} |
90 |
|
|
91 |
|
molecule{ |
92 |
|
name = "TIP4P"; |
93 |
< |
nAtoms = 4; |
93 |
> |
|
94 |
|
atom[0]{ |
95 |
|
type = "O_TIP4P"; |
96 |
|
position( 0.0, 0.0, -0.06556 ); |
107 |
|
type = "EP_TIP4P"; |
108 |
|
position( 0.0, 0.0, 0.08444 ); |
109 |
|
} |
110 |
< |
nRigidBodies = 1; |
110 |
> |
|
111 |
|
rigidBody[0]{ |
112 |
< |
nMembers = 4; |
112 |
> |
|
113 |
|
members(0, 1, 2, 3); |
114 |
|
} |
115 |
|
|
116 |
< |
nCutoffGroups = 1; |
117 |
< |
cutoffGroup[0]{ |
118 |
< |
nMembers = 4; |
116 |
> |
|
117 |
> |
cutoffGroup{ |
118 |
> |
|
119 |
|
members(0, 1, 2, 3); |
120 |
|
} |
121 |
|
} |
122 |
|
|
123 |
|
molecule{ |
124 |
|
name = "TIP4P-Ew"; |
125 |
< |
nAtoms = 4; |
125 |
> |
|
126 |
|
atom[0]{ |
127 |
|
type = "O_TIP4P-Ew"; |
128 |
|
position( 0.0, 0.0, -0.06556 ); |
139 |
|
type = "EP_TIP4P-Ew"; |
140 |
|
position( 0.0, 0.0, 0.05944 ); |
141 |
|
} |
142 |
< |
nRigidBodies = 1; |
142 |
> |
|
143 |
|
rigidBody[0]{ |
144 |
< |
nMembers = 4; |
144 |
> |
|
145 |
|
members(0, 1, 2, 3); |
146 |
|
} |
147 |
|
|
148 |
< |
nCutoffGroups = 1; |
149 |
< |
cutoffGroup[0]{ |
150 |
< |
nMembers = 4; |
148 |
> |
|
149 |
> |
cutoffGroup{ |
150 |
> |
|
151 |
|
members(0, 1, 2, 3); |
152 |
|
} |
153 |
|
} |
154 |
|
|
155 |
|
molecule{ |
156 |
|
name = "TIP5P"; |
157 |
< |
nAtoms = 5; |
157 |
> |
|
158 |
|
atom[0]{ |
159 |
|
type = "O_TIP5P"; |
160 |
|
position( 0.0, 0.0, -0.06556 ); |
175 |
|
type = "EP_TIP5P"; |
176 |
|
position( -0.57154, 0.0, -0.46971 ); |
177 |
|
} |
178 |
< |
nRigidBodies = 1; |
178 |
> |
|
179 |
|
rigidBody[0]{ |
180 |
< |
nMembers = 5; |
180 |
> |
|
181 |
|
members(0, 1, 2, 3, 4); |
182 |
|
} |
183 |
|
|
184 |
< |
nCutoffGroups = 1; |
185 |
< |
cutoffGroup[0]{ |
186 |
< |
nMembers = 5; |
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]{ |
199 |
> |
type = "H_TIP5P"; |
200 |
> |
position( 0.0, 0.75695, 0.52032 ); |
201 |
> |
} |
202 |
> |
atom[2]{ |
203 |
> |
type = "H_TIP5P"; |
204 |
> |
position( 0.0, -0.75695, 0.52032 ); |
205 |
> |
} |
206 |
> |
atom[3]{ |
207 |
> |
type = "EP_TIP5P"; |
208 |
> |
position( 0.57154, 0.0, -0.46971 ); |
209 |
> |
} |
210 |
> |
atom[4]{ |
211 |
> |
type = "EP_TIP5P"; |
212 |
> |
position( -0.57154, 0.0, -0.46971 ); |
213 |
> |
} |
214 |
> |
|
215 |
> |
rigidBody[0]{ |
216 |
> |
|
217 |
|
members(0, 1, 2, 3, 4); |
218 |
|
} |
219 |
+ |
|
220 |
+ |
|
221 |
+ |
cutoffGroup{ |
222 |
+ |
|
223 |
+ |
members(0, 1, 2, 3, 4); |
224 |
+ |
} |
225 |
|
} |
226 |
|
|
227 |
|
molecule{ |
228 |
|
name = "SPCE"; |
229 |
< |
nAtoms = 3; |
229 |
> |
|
230 |
|
atom[0]{ |
231 |
|
type = "O_SPCE"; |
232 |
|
position( 0.0, 0.0, -0.06461 ); |
239 |
|
type = "H_SPCE"; |
240 |
|
position( 0.0, -0.81649, 0.51275 ); |
241 |
|
} |
242 |
< |
nRigidBodies = 1; |
242 |
> |
|
243 |
|
rigidBody[0]{ |
244 |
< |
nMembers = 3; |
244 |
> |
|
245 |
|
members(0, 1, 2); |
246 |
|
} |
247 |
|
|
248 |
< |
nCutoffGroups = 1; |
249 |
< |
cutoffGroup[0]{ |
250 |
< |
nMembers = 3; |
248 |
> |
|
249 |
> |
cutoffGroup{ |
250 |
> |
|
251 |
|
members(0, 1, 2); |
252 |
|
} |
253 |
|
} |
254 |
|
|
255 |
|
molecule{ |
256 |
|
name = "SPC"; |
257 |
< |
nAtoms = 3; |
257 |
> |
|
258 |
|
atom[0]{ |
259 |
|
type = "O_SPC"; |
260 |
|
position( 0.0, 0.0, -0.06461 ); |
267 |
|
type = "H_SPC"; |
268 |
|
position( 0.0, -0.81649, 0.51275 ); |
269 |
|
} |
270 |
< |
nRigidBodies = 1; |
270 |
> |
|
271 |
|
rigidBody[0]{ |
272 |
< |
nMembers = 3; |
272 |
> |
|
273 |
|
members(0, 1, 2); |
274 |
|
} |
275 |
|
|
276 |
< |
nCutoffGroups = 1; |
277 |
< |
cutoffGroup[0]{ |
278 |
< |
nMembers = 3; |
276 |
> |
|
277 |
> |
cutoffGroup{ |
278 |
> |
|
279 |
|
members(0, 1, 2); |
280 |
|
} |
281 |
|
} |
282 |
|
|
283 |
|
molecule{ |
284 |
|
name = "DPD"; |
285 |
< |
nAtoms = 1; |
285 |
> |
|
286 |
|
atom[0]{ |
287 |
|
type = "DPD"; |
288 |
|
position(0.0, 0.0, 0.0); |