14 |
|
name = "Na+"; |
15 |
|
nAtoms = 1; |
16 |
|
atom[0]{ |
17 |
< |
type = "Na"; |
17 |
> |
type = "Na+"; |
18 |
|
position(0.0, 0.0, 0.0); |
19 |
|
} |
20 |
|
} |
60 |
|
} |
61 |
|
|
62 |
|
molecule{ |
63 |
– |
name = "TAP"; |
64 |
– |
nAtoms = 1; |
65 |
– |
atom[0]{ |
66 |
– |
type = "TAP"; |
67 |
– |
position( 0.0, 0.0, 0.0 ); |
68 |
– |
orientation( 0.0, 0.0, 0.0 ); |
69 |
– |
} |
70 |
– |
} |
71 |
– |
|
72 |
– |
molecule{ |
63 |
|
name = "TIP3P"; |
64 |
|
nAtoms = 3; |
65 |
|
atom[0]{ |
82 |
|
} |
83 |
|
|
84 |
|
nCutoffGroups = 1; |
85 |
< |
cutoffGroup[0]{ |
85 |
> |
cutoffGroup[0]{ |
86 |
|
nMembers = 3; |
87 |
|
members(0, 1, 2); |
88 |
|
} |
114 |
|
} |
115 |
|
|
116 |
|
nCutoffGroups = 1; |
117 |
< |
cutoffGroup[0]{ |
117 |
> |
cutoffGroup[0]{ |
118 |
|
nMembers = 4; |
119 |
|
members(0, 1, 2, 3); |
120 |
|
} |
121 |
|
} |
122 |
|
|
123 |
|
molecule{ |
124 |
+ |
name = "TIP4P-Ew"; |
125 |
+ |
nAtoms = 4; |
126 |
+ |
atom[0]{ |
127 |
+ |
type = "O_TIP4P-Ew"; |
128 |
+ |
position( 0.0, 0.0, -0.06556 ); |
129 |
+ |
} |
130 |
+ |
atom[1]{ |
131 |
+ |
type = "H_TIP4P-Ew"; |
132 |
+ |
position( 0.0, 0.75695, 0.52032 ); |
133 |
+ |
} |
134 |
+ |
atom[2]{ |
135 |
+ |
type = "H_TIP4P-Ew"; |
136 |
+ |
position( 0.0, -0.75695, 0.52032 ); |
137 |
+ |
} |
138 |
+ |
atom[3]{ |
139 |
+ |
type = "EP_TIP4P-Ew"; |
140 |
+ |
position( 0.0, 0.0, 0.05944 ); |
141 |
+ |
} |
142 |
+ |
nRigidBodies = 1; |
143 |
+ |
rigidBody[0]{ |
144 |
+ |
nMembers = 4; |
145 |
+ |
members(0, 1, 2, 3); |
146 |
+ |
} |
147 |
+ |
|
148 |
+ |
nCutoffGroups = 1; |
149 |
+ |
cutoffGroup[0]{ |
150 |
+ |
nMembers = 4; |
151 |
+ |
members(0, 1, 2, 3); |
152 |
+ |
} |
153 |
+ |
} |
154 |
+ |
|
155 |
+ |
molecule{ |
156 |
|
name = "TIP5P"; |
157 |
|
nAtoms = 5; |
158 |
|
atom[0]{ |
182 |
|
} |
183 |
|
|
184 |
|
nCutoffGroups = 1; |
185 |
< |
cutoffGroup[0]{ |
185 |
> |
cutoffGroup[0]{ |
186 |
|
nMembers = 5; |
187 |
|
members(0, 1, 2, 3, 4); |
188 |
|
} |
210 |
|
} |
211 |
|
|
212 |
|
nCutoffGroups = 1; |
213 |
< |
cutoffGroup[0]{ |
213 |
> |
cutoffGroup[0]{ |
214 |
|
nMembers = 3; |
215 |
|
members(0, 1, 2); |
216 |
|
} |
217 |
+ |
} |
218 |
|
|
219 |
+ |
molecule{ |
220 |
+ |
name = "SPC"; |
221 |
+ |
nAtoms = 3; |
222 |
+ |
atom[0]{ |
223 |
+ |
type = "O_SPC"; |
224 |
+ |
position( 0.0, 0.0, -0.06461 ); |
225 |
+ |
} |
226 |
+ |
atom[1]{ |
227 |
+ |
type = "H_SPC"; |
228 |
+ |
position( 0.0, 0.81649, 0.51275 ); |
229 |
+ |
} |
230 |
+ |
atom[2]{ |
231 |
+ |
type = "H_SPC"; |
232 |
+ |
position( 0.0, -0.81649, 0.51275 ); |
233 |
+ |
} |
234 |
+ |
nRigidBodies = 1; |
235 |
+ |
rigidBody[0]{ |
236 |
+ |
nMembers = 3; |
237 |
+ |
members(0, 1, 2); |
238 |
+ |
} |
239 |
+ |
|
240 |
+ |
nCutoffGroups = 1; |
241 |
+ |
cutoffGroup[0]{ |
242 |
+ |
nMembers = 3; |
243 |
+ |
members(0, 1, 2); |
244 |
+ |
} |
245 |
|
} |
246 |
|
|
247 |
|
molecule{ |