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{ |
5 |
|
name = "SSD_E"; |
6 |
|
nAtoms = 1; |
7 |
|
atom[0]{ |
42 |
|
} |
43 |
|
|
44 |
|
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{ |
45 |
|
name = "TIP3P"; |
46 |
|
nAtoms = 3; |
47 |
|
atom[0]{ |
64 |
|
} |
65 |
|
|
66 |
|
nCutoffGroups = 1; |
67 |
< |
cutoffGroup[0]{ |
67 |
> |
cutoffGroup[0]{ |
68 |
|
nMembers = 3; |
69 |
|
members(0, 1, 2); |
70 |
|
} |
96 |
|
} |
97 |
|
|
98 |
|
nCutoffGroups = 1; |
99 |
< |
cutoffGroup[0]{ |
99 |
> |
cutoffGroup[0]{ |
100 |
|
nMembers = 4; |
101 |
|
members(0, 1, 2, 3); |
102 |
|
} |
103 |
|
} |
104 |
|
|
105 |
|
molecule{ |
106 |
+ |
name = "TIP4P-Ew"; |
107 |
+ |
nAtoms = 4; |
108 |
+ |
atom[0]{ |
109 |
+ |
type = "O_TIP4P-Ew"; |
110 |
+ |
position( 0.0, 0.0, -0.06556 ); |
111 |
+ |
} |
112 |
+ |
atom[1]{ |
113 |
+ |
type = "H_TIP4P-Ew"; |
114 |
+ |
position( 0.0, 0.75695, 0.52032 ); |
115 |
+ |
} |
116 |
+ |
atom[2]{ |
117 |
+ |
type = "H_TIP4P-Ew"; |
118 |
+ |
position( 0.0, -0.75695, 0.52032 ); |
119 |
+ |
} |
120 |
+ |
atom[3]{ |
121 |
+ |
type = "EP_TIP4P-Ew"; |
122 |
+ |
position( 0.0, 0.0, 0.05944 ); |
123 |
+ |
} |
124 |
+ |
nRigidBodies = 1; |
125 |
+ |
rigidBody[0]{ |
126 |
+ |
nMembers = 4; |
127 |
+ |
members(0, 1, 2, 3); |
128 |
+ |
} |
129 |
+ |
|
130 |
+ |
nCutoffGroups = 1; |
131 |
+ |
cutoffGroup[0]{ |
132 |
+ |
nMembers = 4; |
133 |
+ |
members(0, 1, 2, 3); |
134 |
+ |
} |
135 |
+ |
} |
136 |
+ |
|
137 |
+ |
molecule{ |
138 |
|
name = "TIP5P"; |
139 |
|
nAtoms = 5; |
140 |
|
atom[0]{ |
164 |
|
} |
165 |
|
|
166 |
|
nCutoffGroups = 1; |
167 |
< |
cutoffGroup[0]{ |
167 |
> |
cutoffGroup[0]{ |
168 |
|
nMembers = 5; |
169 |
|
members(0, 1, 2, 3, 4); |
170 |
|
} |
192 |
|
} |
193 |
|
|
194 |
|
nCutoffGroups = 1; |
195 |
< |
cutoffGroup[0]{ |
195 |
> |
cutoffGroup[0]{ |
196 |
|
nMembers = 3; |
197 |
|
members(0, 1, 2); |
198 |
|
} |
199 |
+ |
} |
200 |
|
|
201 |
+ |
molecule{ |
202 |
+ |
name = "SPC"; |
203 |
+ |
nAtoms = 3; |
204 |
+ |
atom[0]{ |
205 |
+ |
type = "O_SPC"; |
206 |
+ |
position( 0.0, 0.0, -0.06461 ); |
207 |
+ |
} |
208 |
+ |
atom[1]{ |
209 |
+ |
type = "H_SPC"; |
210 |
+ |
position( 0.0, 0.81649, 0.51275 ); |
211 |
+ |
} |
212 |
+ |
atom[2]{ |
213 |
+ |
type = "H_SPC"; |
214 |
+ |
position( 0.0, -0.81649, 0.51275 ); |
215 |
+ |
} |
216 |
+ |
nRigidBodies = 1; |
217 |
+ |
rigidBody[0]{ |
218 |
+ |
nMembers = 3; |
219 |
+ |
members(0, 1, 2); |
220 |
+ |
} |
221 |
+ |
|
222 |
+ |
nCutoffGroups = 1; |
223 |
+ |
cutoffGroup[0]{ |
224 |
+ |
nMembers = 3; |
225 |
+ |
members(0, 1, 2); |
226 |
+ |
} |
227 |
|
} |
228 |
|
|
229 |
|
molecule{ |