1 |
gezelter |
397 |
molecule{ |
2 |
gezelter |
994 |
name = "SSD_E"; |
3 |
gezelter |
397 |
nAtoms = 1; |
4 |
|
|
atom[0]{ |
5 |
gezelter |
994 |
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 |
gezelter |
397 |
type = "SSD"; |
26 |
|
|
position( 0.0, 0.0, 0.0 ); |
27 |
gezelter |
985 |
orientation( 0.0, 0.0, 0.0 ); |
28 |
gezelter |
397 |
} |
29 |
|
|
} |
30 |
gezelter |
994 |
|
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 |
gezelter |
998 |
members(0, 1, 2); |
61 |
gezelter |
994 |
} |
62 |
|
|
} |
63 |
|
|
|
64 |
|
|
molecule{ |
65 |
|
|
name = "TIP4P"; |
66 |
|
|
nAtoms = 4; |
67 |
|
|
atom[0]{ |
68 |
|
|
type = "O_TIP4P"; |
69 |
|
|
position( 0.0, 0.0, -0.06556 ); |
70 |
|
|
} |
71 |
|
|
atom[1]{ |
72 |
|
|
type = "H_TIP4P"; |
73 |
|
|
position( 0.0, 0.75695, 0.52032 ); |
74 |
|
|
} |
75 |
|
|
atom[2]{ |
76 |
|
|
type = "H_TIP4P"; |
77 |
|
|
position( 0.0, -0.75695, 0.52032 ); |
78 |
|
|
} |
79 |
|
|
atom[3]{ |
80 |
|
|
type = "EP_TIP4P"; |
81 |
|
|
position( 0.0, 0.0, 0.08444 ); |
82 |
|
|
} |
83 |
|
|
nRigidBodies = 1; |
84 |
|
|
rigidBody[0]{ |
85 |
|
|
nMembers = 4; |
86 |
gezelter |
998 |
members(0, 1, 2, 3); |
87 |
gezelter |
994 |
} |
88 |
|
|
} |
89 |
|
|
|
90 |
|
|
molecule{ |
91 |
|
|
name = "TIP5P"; |
92 |
|
|
nAtoms = 5; |
93 |
|
|
atom[0]{ |
94 |
|
|
type = "O_TIP5P"; |
95 |
|
|
position( 0.0, 0.0, -0.06556 ); |
96 |
|
|
} |
97 |
|
|
atom[1]{ |
98 |
|
|
type = "H_TIP5P"; |
99 |
|
|
position( 0.0, 0.75695, 0.52032 ); |
100 |
|
|
} |
101 |
|
|
atom[2]{ |
102 |
|
|
type = "H_TIP5P"; |
103 |
|
|
position( 0.0, -0.75695, 0.52032 ); |
104 |
|
|
} |
105 |
|
|
atom[3]{ |
106 |
|
|
type = "EP_TIP5P"; |
107 |
|
|
position( 0.57154, 0.0, -0.46971 ); |
108 |
|
|
} |
109 |
|
|
atom[4]{ |
110 |
|
|
type = "EP_TIP5P"; |
111 |
|
|
position( -0.57154, 0.0, -0.46971 ); |
112 |
|
|
} |
113 |
|
|
nRigidBodies = 1; |
114 |
|
|
rigidBody[0]{ |
115 |
|
|
nMembers = 5; |
116 |
gezelter |
998 |
members(0, 1, 2, 3, 4); |
117 |
gezelter |
994 |
} |
118 |
|
|
} |
119 |
|
|
|
120 |
|
|
molecule{ |
121 |
|
|
name = "SPCE"; |
122 |
|
|
nAtoms = 3; |
123 |
|
|
atom[0]{ |
124 |
|
|
type = "O_SPCE"; |
125 |
|
|
position( 0.0, 0.0, -0.06461 ); |
126 |
|
|
} |
127 |
|
|
atom[1]{ |
128 |
|
|
type = "H_SPCE"; |
129 |
|
|
position( 0.0, 0.81649, 0.51275 ); |
130 |
|
|
} |
131 |
|
|
atom[2]{ |
132 |
|
|
type = "H_SPCE"; |
133 |
|
|
position( 0.0, -0.81649, 0.51275 ); |
134 |
|
|
} |
135 |
|
|
nRigidBodies = 1; |
136 |
|
|
rigidBody[0]{ |
137 |
|
|
nMembers = 3; |
138 |
gezelter |
998 |
members(0, 1, 2); |
139 |
gezelter |
994 |
} |
140 |
|
|
} |
141 |
gezelter |
998 |
|
142 |
|
|
molecule{ |
143 |
|
|
name = "DPD"; |
144 |
|
|
nAtoms = 1; |
145 |
|
|
atom[0]{ |
146 |
|
|
type = "DPD"; |
147 |
|
|
position(0.0, 0.0, 0.0); |
148 |
|
|
} |
149 |
|
|
} |