20 |
|
} |
21 |
|
|
22 |
|
molecule{ |
23 |
– |
name = "PAIR"; |
24 |
– |
|
25 |
– |
atom[0]{ |
26 |
– |
type = "Pchg+"; |
27 |
– |
position(0.0, 1, 1.0); |
28 |
– |
} |
29 |
– |
atom[1]{ |
30 |
– |
type = "Pchg+"; |
31 |
– |
position(0.0, -1, 1.0); |
32 |
– |
} |
33 |
– |
atom[2]{ |
34 |
– |
type = "Pchg-"; |
35 |
– |
position(0.0, 0.0, -1.0); |
36 |
– |
} |
37 |
– |
|
38 |
– |
|
39 |
– |
rigidBody[0]{ |
40 |
– |
|
41 |
– |
members(0, 1, 2); |
42 |
– |
} |
43 |
– |
|
44 |
– |
|
45 |
– |
cutoffGroup{ |
46 |
– |
|
47 |
– |
members(0, 1, 2); |
48 |
– |
} |
49 |
– |
} |
50 |
– |
|
51 |
– |
molecule{ |
52 |
– |
name = "PDIP"; |
53 |
– |
|
54 |
– |
atom[0]{ |
55 |
– |
type = "PDIP"; |
56 |
– |
position( 0.0, 0.0, 0.0 ); |
57 |
– |
orientation( 0.0, 0.0, 0.0 ); |
58 |
– |
} |
59 |
– |
} |
60 |
– |
|
61 |
– |
molecule{ |
23 |
|
name = "SSD_E"; |
24 |
|
|
25 |
|
atom[0]{ |
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 |
|
|
230 |
|
atom[0]{ |