1 |
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 |
|
71 |
molecule{ |
72 |
name = "TIP4P"; |
73 |
nAtoms = 4; |
74 |
atom[0]{ |
75 |
type = "O_TIP4P"; |
76 |
position( 0.0, 0.0, -0.06556 ); |
77 |
} |
78 |
atom[1]{ |
79 |
type = "H_TIP4P"; |
80 |
position( 0.0, 0.75695, 0.52032 ); |
81 |
} |
82 |
atom[2]{ |
83 |
type = "H_TIP4P"; |
84 |
position( 0.0, -0.75695, 0.52032 ); |
85 |
} |
86 |
atom[3]{ |
87 |
type = "EP_TIP4P"; |
88 |
position( 0.0, 0.0, 0.08444 ); |
89 |
} |
90 |
nRigidBodies = 1; |
91 |
rigidBody[0]{ |
92 |
nMembers = 4; |
93 |
members(0, 1, 2, 3); |
94 |
} |
95 |
|
96 |
nCutoffGroups = 1; |
97 |
cutoffGroup[0]{ |
98 |
nMembers = 4; |
99 |
members(0, 1, 2, 3); |
100 |
} |
101 |
|
102 |
} |
103 |
|
104 |
molecule{ |
105 |
name = "TIP5P"; |
106 |
nAtoms = 5; |
107 |
atom[0]{ |
108 |
type = "O_TIP5P"; |
109 |
position( 0.0, 0.0, -0.06556 ); |
110 |
} |
111 |
atom[1]{ |
112 |
type = "H_TIP5P"; |
113 |
position( 0.0, 0.75695, 0.52032 ); |
114 |
} |
115 |
atom[2]{ |
116 |
type = "H_TIP5P"; |
117 |
position( 0.0, -0.75695, 0.52032 ); |
118 |
} |
119 |
atom[3]{ |
120 |
type = "EP_TIP5P"; |
121 |
position( 0.57154, 0.0, -0.46971 ); |
122 |
} |
123 |
atom[4]{ |
124 |
type = "EP_TIP5P"; |
125 |
position( -0.57154, 0.0, -0.46971 ); |
126 |
} |
127 |
nRigidBodies = 1; |
128 |
rigidBody[0]{ |
129 |
nMembers = 5; |
130 |
members(0, 1, 2, 3, 4); |
131 |
} |
132 |
|
133 |
nCutoffGroups = 1; |
134 |
cutoffGroup[0]{ |
135 |
nMembers = 5; |
136 |
members(0, 1, 2, 3, 4); |
137 |
} |
138 |
|
139 |
} |
140 |
|
141 |
molecule{ |
142 |
name = "SPCE"; |
143 |
nAtoms = 3; |
144 |
atom[0]{ |
145 |
type = "O_SPCE"; |
146 |
position( 0.0, 0.0, -0.06461 ); |
147 |
} |
148 |
atom[1]{ |
149 |
type = "H_SPCE"; |
150 |
position( 0.0, 0.81649, 0.51275 ); |
151 |
} |
152 |
atom[2]{ |
153 |
type = "H_SPCE"; |
154 |
position( 0.0, -0.81649, 0.51275 ); |
155 |
} |
156 |
nRigidBodies = 1; |
157 |
rigidBody[0]{ |
158 |
nMembers = 3; |
159 |
members(0, 1, 2); |
160 |
} |
161 |
|
162 |
nCutoffGroups = 1; |
163 |
cutoffGroup[0]{ |
164 |
nMembers = 3; |
165 |
members(0, 1, 2); |
166 |
} |
167 |
|
168 |
} |
169 |
|
170 |
molecule{ |
171 |
name = "DPD"; |
172 |
nAtoms = 1; |
173 |
atom[0]{ |
174 |
type = "DPD"; |
175 |
position(0.0, 0.0, 0.0); |
176 |
} |
177 |
} |
178 |
|
179 |
molecule{ |
180 |
name = "OFAKE"; |
181 |
nAtoms = 1; |
182 |
atom[0]{ |
183 |
type = "O_TIP3P"; |
184 |
position( 0.0, 0.0, -0.06556 ); |
185 |
} |
186 |
} |
187 |
|
188 |
molecule{ |
189 |
name = "HFAKE"; |
190 |
nAtoms = 1; |
191 |
atom[0]{ |
192 |
type = "H_FAKE"; |
193 |
position( 0.0, 0.0, -0.06556 ); |
194 |
} |
195 |
} |
196 |
|
197 |
|