1 |
chrisfen |
1326 |
molecule{ |
2 |
|
|
name = "SSD_E"; |
3 |
|
|
nAtoms = 1; |
4 |
|
|
atom[0]{ |
5 |
|
|
type = "SSD_E"; |
6 |
|
|
position( 0.0, 0.0, 0.0 ); |
7 |
|
|
orientation( 0.0, 0.0, 0.0 ); |
8 |
|
|
} |
9 |
|
|
} |
10 |
|
|
|
11 |
|
|
molecule{ |
12 |
|
|
name = "SSD_RF"; |
13 |
|
|
nAtoms = 1; |
14 |
|
|
atom[0]{ |
15 |
|
|
type = "SSD_RF"; |
16 |
|
|
position( 0.0, 0.0, 0.0 ); |
17 |
|
|
orientation( 0.0, 0.0, 0.0 ); |
18 |
|
|
} |
19 |
|
|
} |
20 |
|
|
|
21 |
|
|
molecule{ |
22 |
|
|
name = "SSD"; |
23 |
|
|
nAtoms = 1; |
24 |
|
|
atom[0]{ |
25 |
|
|
type = "SSD"; |
26 |
|
|
position( 0.0, 0.0, 0.0 ); |
27 |
|
|
orientation( 0.0, 0.0, 0.0 ); |
28 |
|
|
} |
29 |
|
|
} |
30 |
|
|
|
31 |
|
|
molecule{ |
32 |
|
|
name = "SSD1"; |
33 |
|
|
nAtoms = 1; |
34 |
|
|
atom[0]{ |
35 |
|
|
type = "SSD1"; |
36 |
|
|
position( 0.0, 0.0, 0.0 ); |
37 |
|
|
orientation( 0.0, 0.0, 0.0 ); |
38 |
|
|
} |
39 |
|
|
} |
40 |
|
|
|
41 |
|
|
molecule{ |
42 |
|
|
name = "TIP3P"; |
43 |
|
|
nAtoms = 3; |
44 |
|
|
atom[0]{ |
45 |
|
|
type = "O_TIP3P"; |
46 |
|
|
position( 0.0, 0.0, -0.06556 ); |
47 |
|
|
} |
48 |
|
|
atom[1]{ |
49 |
|
|
type = "H_TIP3P"; |
50 |
|
|
position( 0.0, 0.75695, 0.52032 ); |
51 |
|
|
} |
52 |
|
|
atom[2]{ |
53 |
|
|
type = "H_TIP3P"; |
54 |
|
|
position( 0.0, -0.75695, 0.52032 ); |
55 |
|
|
} |
56 |
|
|
|
57 |
|
|
nRigidBodies = 1; |
58 |
|
|
rigidBody[0]{ |
59 |
|
|
nMembers = 3; |
60 |
|
|
members(0, 1, 2); |
61 |
|
|
} |
62 |
|
|
|
63 |
|
|
nCutoffGroups = 1; |
64 |
|
|
cutoffGroup[0]{ |
65 |
|
|
nMembers = 3; |
66 |
|
|
members(0, 1, 2); |
67 |
|
|
} |
68 |
|
|
} |
69 |
|
|
|
70 |
|
|
molecule{ |
71 |
|
|
name = "TIP4P"; |
72 |
|
|
nAtoms = 4; |
73 |
|
|
atom[0]{ |
74 |
|
|
type = "O_TIP4P"; |
75 |
|
|
position( 0.0, 0.0, -0.06556 ); |
76 |
|
|
} |
77 |
|
|
atom[1]{ |
78 |
|
|
type = "H_TIP4P"; |
79 |
|
|
position( 0.0, 0.75695, 0.52032 ); |
80 |
|
|
} |
81 |
|
|
atom[2]{ |
82 |
|
|
type = "H_TIP4P"; |
83 |
|
|
position( 0.0, -0.75695, 0.52032 ); |
84 |
|
|
} |
85 |
|
|
atom[3]{ |
86 |
|
|
type = "EP_TIP4P"; |
87 |
|
|
position( 0.0, 0.0, 0.08444 ); |
88 |
|
|
} |
89 |
|
|
nRigidBodies = 1; |
90 |
|
|
rigidBody[0]{ |
91 |
|
|
nMembers = 4; |
92 |
|
|
members(0, 1, 2, 3); |
93 |
|
|
} |
94 |
|
|
|
95 |
|
|
nCutoffGroups = 1; |
96 |
|
|
cutoffGroup[0]{ |
97 |
|
|
nMembers = 4; |
98 |
|
|
members(0, 1, 2, 3); |
99 |
|
|
} |
100 |
|
|
} |
101 |
|
|
|
102 |
|
|
molecule{ |
103 |
|
|
name = "TIP5P"; |
104 |
|
|
nAtoms = 5; |
105 |
|
|
atom[0]{ |
106 |
|
|
type = "O_TIP5P"; |
107 |
|
|
position( 0.0, 0.0, -0.06556 ); |
108 |
|
|
} |
109 |
|
|
atom[1]{ |
110 |
|
|
type = "H_TIP5P"; |
111 |
|
|
position( 0.0, 0.75695, 0.52032 ); |
112 |
|
|
} |
113 |
|
|
atom[2]{ |
114 |
|
|
type = "H_TIP5P"; |
115 |
|
|
position( 0.0, -0.75695, 0.52032 ); |
116 |
|
|
} |
117 |
|
|
atom[3]{ |
118 |
|
|
type = "EP_TIP5P"; |
119 |
|
|
position( 0.57154, 0.0, -0.46971 ); |
120 |
|
|
} |
121 |
|
|
atom[4]{ |
122 |
|
|
type = "EP_TIP5P"; |
123 |
|
|
position( -0.57154, 0.0, -0.46971 ); |
124 |
|
|
} |
125 |
|
|
nRigidBodies = 1; |
126 |
|
|
rigidBody[0]{ |
127 |
|
|
nMembers = 5; |
128 |
|
|
members(0, 1, 2, 3, 4); |
129 |
|
|
} |
130 |
|
|
|
131 |
|
|
nCutoffGroups = 1; |
132 |
|
|
cutoffGroup[0]{ |
133 |
|
|
nMembers = 5; |
134 |
|
|
members(0, 1, 2, 3, 4); |
135 |
|
|
} |
136 |
|
|
} |
137 |
|
|
|
138 |
|
|
molecule{ |
139 |
|
|
name = "SPCE"; |
140 |
|
|
nAtoms = 3; |
141 |
|
|
atom[0]{ |
142 |
|
|
type = "O_SPCE"; |
143 |
|
|
position( 0.0, 0.0, -0.06461 ); |
144 |
|
|
} |
145 |
|
|
atom[1]{ |
146 |
|
|
type = "H_SPCE"; |
147 |
|
|
position( 0.0, 0.81649, 0.51275 ); |
148 |
|
|
} |
149 |
|
|
atom[2]{ |
150 |
|
|
type = "H_SPCE"; |
151 |
|
|
position( 0.0, -0.81649, 0.51275 ); |
152 |
|
|
} |
153 |
|
|
nRigidBodies = 1; |
154 |
|
|
rigidBody[0]{ |
155 |
|
|
nMembers = 3; |
156 |
|
|
members(0, 1, 2); |
157 |
|
|
} |
158 |
|
|
|
159 |
|
|
nCutoffGroups = 1; |
160 |
|
|
cutoffGroup[0]{ |
161 |
|
|
nMembers = 3; |
162 |
|
|
members(0, 1, 2); |
163 |
|
|
} |
164 |
|
|
} |
165 |
|
|
|
166 |
|
|
molecule{ |
167 |
chrisfen |
1329 |
name = "SPC"; |
168 |
|
|
nAtoms = 3; |
169 |
|
|
atom[0]{ |
170 |
|
|
type = "O_SPC"; |
171 |
|
|
position( 0.0, 0.0, -0.06461 ); |
172 |
|
|
} |
173 |
|
|
atom[1]{ |
174 |
|
|
type = "H_SPC"; |
175 |
|
|
position( 0.0, 0.81649, 0.51275 ); |
176 |
|
|
} |
177 |
|
|
atom[2]{ |
178 |
|
|
type = "H_SPC"; |
179 |
|
|
position( 0.0, -0.81649, 0.51275 ); |
180 |
|
|
} |
181 |
|
|
nRigidBodies = 1; |
182 |
|
|
rigidBody[0]{ |
183 |
|
|
nMembers = 3; |
184 |
|
|
members(0, 1, 2); |
185 |
|
|
} |
186 |
|
|
|
187 |
|
|
nCutoffGroups = 1; |
188 |
|
|
cutoffGroup[0]{ |
189 |
|
|
nMembers = 3; |
190 |
|
|
members(0, 1, 2); |
191 |
|
|
} |
192 |
|
|
} |
193 |
|
|
|
194 |
|
|
molecule{ |
195 |
chrisfen |
1326 |
name = "DPD"; |
196 |
|
|
nAtoms = 1; |
197 |
|
|
atom[0]{ |
198 |
|
|
type = "DPD"; |
199 |
|
|
position(0.0, 0.0, 0.0); |
200 |
|
|
} |
201 |
|
|
} |