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 |
+ |
cutoffGroup{ |
80 |
+ |
members(0, 1); |
81 |
+ |
} |
82 |
+ |
} |
83 |
+ |
|
84 |
+ |
molecule{ |
85 |
|
name = "TIP3P"; |
86 |
|
|
87 |
|
atom[0]{ |
179 |
|
|
180 |
|
atom[0]{ |
181 |
|
type = "O_TIP5P"; |
182 |
+ |
position( 0.0, 0.0, -0.06556 ); |
183 |
+ |
} |
184 |
+ |
atom[1]{ |
185 |
+ |
type = "H_TIP5P"; |
186 |
+ |
position( 0.0, 0.75695, 0.52032 ); |
187 |
+ |
} |
188 |
+ |
atom[2]{ |
189 |
+ |
type = "H_TIP5P"; |
190 |
+ |
position( 0.0, -0.75695, 0.52032 ); |
191 |
+ |
} |
192 |
+ |
atom[3]{ |
193 |
+ |
type = "EP_TIP5P"; |
194 |
+ |
position( 0.57154, 0.0, -0.46971 ); |
195 |
+ |
} |
196 |
+ |
atom[4]{ |
197 |
+ |
type = "EP_TIP5P"; |
198 |
+ |
position( -0.57154, 0.0, -0.46971 ); |
199 |
+ |
} |
200 |
+ |
|
201 |
+ |
rigidBody[0]{ |
202 |
+ |
|
203 |
+ |
members(0, 1, 2, 3, 4); |
204 |
+ |
} |
205 |
+ |
|
206 |
+ |
|
207 |
+ |
cutoffGroup{ |
208 |
+ |
|
209 |
+ |
members(0, 1, 2, 3, 4); |
210 |
+ |
} |
211 |
+ |
} |
212 |
+ |
|
213 |
+ |
molecule{ |
214 |
+ |
name = "TIP5P-E"; |
215 |
+ |
|
216 |
+ |
atom[0]{ |
217 |
+ |
type = "O_TIP5P-E"; |
218 |
|
position( 0.0, 0.0, -0.06556 ); |
219 |
|
} |
220 |
|
atom[1]{ |