2 |
|
#define _WATER_MD_ |
3 |
|
|
4 |
|
molecule{ |
5 |
< |
name = "Cl"; |
5 |
> |
name = "Cl-"; |
6 |
|
nAtoms = 1; |
7 |
|
atom[0]{ |
8 |
< |
type = "Cl"; |
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]{ |
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 |
|
} |
150 |
|
} |
151 |
|
|
152 |
|
nCutoffGroups = 1; |
153 |
< |
cutoffGroup[0]{ |
153 |
> |
cutoffGroup[0]{ |
154 |
|
nMembers = 5; |
155 |
|
members(0, 1, 2, 3, 4); |
156 |
|
} |
178 |
|
} |
179 |
|
|
180 |
|
nCutoffGroups = 1; |
181 |
< |
cutoffGroup[0]{ |
181 |
> |
cutoffGroup[0]{ |
182 |
|
nMembers = 3; |
183 |
|
members(0, 1, 2); |
184 |
|
} |
176 |
– |
} |
185 |
|
|
178 |
– |
molecule{ |
179 |
– |
name = "SPC"; |
180 |
– |
nAtoms = 3; |
181 |
– |
atom[0]{ |
182 |
– |
type = "O_SPC"; |
183 |
– |
position( 0.0, 0.0, -0.06461 ); |
184 |
– |
} |
185 |
– |
atom[1]{ |
186 |
– |
type = "H_SPC"; |
187 |
– |
position( 0.0, 0.81649, 0.51275 ); |
188 |
– |
} |
189 |
– |
atom[2]{ |
190 |
– |
type = "H_SPC"; |
191 |
– |
position( 0.0, -0.81649, 0.51275 ); |
192 |
– |
} |
193 |
– |
nRigidBodies = 1; |
194 |
– |
rigidBody[0]{ |
195 |
– |
nMembers = 3; |
196 |
– |
members(0, 1, 2); |
197 |
– |
} |
198 |
– |
|
199 |
– |
nCutoffGroups = 1; |
200 |
– |
cutoffGroup[0]{ |
201 |
– |
nMembers = 3; |
202 |
– |
members(0, 1, 2); |
203 |
– |
} |
186 |
|
} |
187 |
|
|
188 |
|
molecule{ |