3 |
|
|
4 |
|
molecule{ |
5 |
|
name = "SSD_E"; |
6 |
< |
nAtoms = 1; |
6 |
> |
|
7 |
|
atom[0]{ |
8 |
|
type = "SSD_E"; |
9 |
|
position( 0.0, 0.0, 0.0 ); |
13 |
|
|
14 |
|
molecule{ |
15 |
|
name = "SSD_RF"; |
16 |
< |
nAtoms = 1; |
16 |
> |
|
17 |
|
atom[0]{ |
18 |
|
type = "SSD_RF"; |
19 |
|
position( 0.0, 0.0, 0.0 ); |
23 |
|
|
24 |
|
molecule{ |
25 |
|
name = "SSD"; |
26 |
< |
nAtoms = 1; |
26 |
> |
|
27 |
|
atom[0]{ |
28 |
|
type = "SSD"; |
29 |
|
position( 0.0, 0.0, 0.0 ); |
33 |
|
|
34 |
|
molecule{ |
35 |
|
name = "SSD1"; |
36 |
< |
nAtoms = 1; |
36 |
> |
|
37 |
|
atom[0]{ |
38 |
|
type = "SSD1"; |
39 |
|
position( 0.0, 0.0, 0.0 ); |
43 |
|
|
44 |
|
molecule{ |
45 |
|
name = "TIP3P"; |
46 |
< |
nAtoms = 3; |
46 |
> |
|
47 |
|
atom[0]{ |
48 |
|
type = "O_TIP3P"; |
49 |
|
position( 0.0, 0.0, -0.06556 ); |
57 |
|
position( 0.0, -0.75695, 0.52032 ); |
58 |
|
} |
59 |
|
|
60 |
< |
nRigidBodies = 1; |
60 |
> |
|
61 |
|
rigidBody[0]{ |
62 |
< |
nMembers = 3; |
62 |
> |
|
63 |
|
members(0, 1, 2); |
64 |
|
} |
65 |
|
|
66 |
< |
nCutoffGroups = 1; |
67 |
< |
cutoffGroup[0]{ |
68 |
< |
nMembers = 3; |
66 |
> |
|
67 |
> |
cutoffGroup{ |
68 |
> |
|
69 |
|
members(0, 1, 2); |
70 |
|
} |
71 |
|
} |
72 |
|
|
73 |
|
molecule{ |
74 |
|
name = "TIP4P"; |
75 |
< |
nAtoms = 4; |
75 |
> |
|
76 |
|
atom[0]{ |
77 |
|
type = "O_TIP4P"; |
78 |
|
position( 0.0, 0.0, -0.06556 ); |
89 |
|
type = "EP_TIP4P"; |
90 |
|
position( 0.0, 0.0, 0.08444 ); |
91 |
|
} |
92 |
< |
nRigidBodies = 1; |
92 |
> |
|
93 |
|
rigidBody[0]{ |
94 |
< |
nMembers = 4; |
94 |
> |
|
95 |
|
members(0, 1, 2, 3); |
96 |
|
} |
97 |
|
|
98 |
< |
nCutoffGroups = 1; |
99 |
< |
cutoffGroup[0]{ |
100 |
< |
nMembers = 4; |
98 |
> |
|
99 |
> |
cutoffGroup{ |
100 |
> |
|
101 |
|
members(0, 1, 2, 3); |
102 |
|
} |
103 |
|
} |
104 |
|
|
105 |
|
molecule{ |
106 |
|
name = "TIP5P"; |
107 |
< |
nAtoms = 5; |
107 |
> |
|
108 |
|
atom[0]{ |
109 |
|
type = "O_TIP5P"; |
110 |
|
position( 0.0, 0.0, -0.06556 ); |
125 |
|
type = "EP_TIP5P"; |
126 |
|
position( -0.57154, 0.0, -0.46971 ); |
127 |
|
} |
128 |
< |
nRigidBodies = 1; |
128 |
> |
|
129 |
|
rigidBody[0]{ |
130 |
< |
nMembers = 5; |
130 |
> |
|
131 |
|
members(0, 1, 2, 3, 4); |
132 |
|
} |
133 |
|
|
134 |
< |
nCutoffGroups = 1; |
135 |
< |
cutoffGroup[0]{ |
136 |
< |
nMembers = 5; |
134 |
> |
|
135 |
> |
cutoffGroup{ |
136 |
> |
|
137 |
|
members(0, 1, 2, 3, 4); |
138 |
|
} |
139 |
|
} |
140 |
|
|
141 |
|
molecule{ |
142 |
|
name = "SPCE"; |
143 |
< |
nAtoms = 3; |
143 |
> |
|
144 |
|
atom[0]{ |
145 |
|
type = "O_SPCE"; |
146 |
|
position( 0.0, 0.0, -0.06461 ); |
153 |
|
type = "H_SPCE"; |
154 |
|
position( 0.0, -0.81649, 0.51275 ); |
155 |
|
} |
156 |
< |
nRigidBodies = 1; |
156 |
> |
|
157 |
|
rigidBody[0]{ |
158 |
< |
nMembers = 3; |
158 |
> |
|
159 |
|
members(0, 1, 2); |
160 |
|
} |
161 |
|
|
162 |
< |
nCutoffGroups = 1; |
163 |
< |
cutoffGroup[0]{ |
164 |
< |
nMembers = 3; |
162 |
> |
|
163 |
> |
cutoffGroup{ |
164 |
> |
|
165 |
|
members(0, 1, 2); |
166 |
|
} |
167 |
|
|
169 |
|
|
170 |
|
molecule{ |
171 |
|
name = "DPD"; |
172 |
< |
nAtoms = 1; |
172 |
> |
|
173 |
|
atom[0]{ |
174 |
|
type = "DPD"; |
175 |
|
position(0.0, 0.0, 0.0); |