2 |
|
#define _WATER_MD_ |
3 |
|
|
4 |
|
molecule{ |
5 |
+ |
name = "Cl-"; |
6 |
+ |
nAtoms = 1; |
7 |
+ |
atom[0]{ |
8 |
+ |
type = "Cl-"; |
9 |
+ |
position(0.0, 0.0, 0.0); |
10 |
+ |
} |
11 |
+ |
} |
12 |
+ |
|
13 |
+ |
molecule{ |
14 |
+ |
name = "Na+"; |
15 |
+ |
nAtoms = 1; |
16 |
+ |
atom[0]{ |
17 |
+ |
type = "Na"; |
18 |
+ |
position(0.0, 0.0, 0.0); |
19 |
+ |
} |
20 |
+ |
} |
21 |
+ |
|
22 |
+ |
molecule{ |
23 |
|
name = "SSD_E"; |
24 |
|
nAtoms = 1; |
25 |
|
atom[0]{ |
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{ |
73 |
|
name = "TIP3P"; |
74 |
|
nAtoms = 3; |
75 |
|
atom[0]{ |
92 |
|
} |
93 |
|
|
94 |
|
nCutoffGroups = 1; |
95 |
< |
cutoffGroup[0]{ |
95 |
> |
cutoffGroup[0]{ |
96 |
|
nMembers = 3; |
97 |
|
members(0, 1, 2); |
98 |
|
} |
124 |
|
} |
125 |
|
|
126 |
|
nCutoffGroups = 1; |
127 |
< |
cutoffGroup[0]{ |
127 |
> |
cutoffGroup[0]{ |
128 |
|
nMembers = 4; |
129 |
|
members(0, 1, 2, 3); |
130 |
|
} |
160 |
|
} |
161 |
|
|
162 |
|
nCutoffGroups = 1; |
163 |
< |
cutoffGroup[0]{ |
163 |
> |
cutoffGroup[0]{ |
164 |
|
nMembers = 5; |
165 |
|
members(0, 1, 2, 3, 4); |
166 |
|
} |
188 |
|
} |
189 |
|
|
190 |
|
nCutoffGroups = 1; |
191 |
< |
cutoffGroup[0]{ |
191 |
> |
cutoffGroup[0]{ |
192 |
|
nMembers = 3; |
193 |
|
members(0, 1, 2); |
194 |
|
} |
167 |
– |
} |
195 |
|
|
169 |
– |
molecule{ |
170 |
– |
name = "SPC"; |
171 |
– |
nAtoms = 3; |
172 |
– |
atom[0]{ |
173 |
– |
type = "O_SPC"; |
174 |
– |
position( 0.0, 0.0, -0.06461 ); |
175 |
– |
} |
176 |
– |
atom[1]{ |
177 |
– |
type = "H_SPC"; |
178 |
– |
position( 0.0, 0.81649, 0.51275 ); |
179 |
– |
} |
180 |
– |
atom[2]{ |
181 |
– |
type = "H_SPC"; |
182 |
– |
position( 0.0, -0.81649, 0.51275 ); |
183 |
– |
} |
184 |
– |
nRigidBodies = 1; |
185 |
– |
rigidBody[0]{ |
186 |
– |
nMembers = 3; |
187 |
– |
members(0, 1, 2); |
188 |
– |
} |
189 |
– |
|
190 |
– |
nCutoffGroups = 1; |
191 |
– |
cutoffGroup[0]{ |
192 |
– |
nMembers = 3; |
193 |
– |
members(0, 1, 2); |
194 |
– |
} |
196 |
|
} |
197 |
|
|
198 |
|
molecule{ |