1 |
|
molecule{ |
2 |
< |
name = "SSD_water"; |
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 |
+ |
member[0]{ index = 0; } |
61 |
+ |
member[1]{ index = 1; } |
62 |
+ |
member[2]{ index = 2; } |
63 |
+ |
} |
64 |
+ |
} |
65 |
+ |
|
66 |
+ |
molecule{ |
67 |
+ |
name = "TIP4P"; |
68 |
+ |
nAtoms = 4; |
69 |
+ |
atom[0]{ |
70 |
+ |
type = "O_TIP4P"; |
71 |
+ |
position( 0.0, 0.0, -0.06556 ); |
72 |
+ |
} |
73 |
+ |
atom[1]{ |
74 |
+ |
type = "H_TIP4P"; |
75 |
+ |
position( 0.0, 0.75695, 0.52032 ); |
76 |
+ |
} |
77 |
+ |
atom[2]{ |
78 |
+ |
type = "H_TIP4P"; |
79 |
+ |
position( 0.0, -0.75695, 0.52032 ); |
80 |
+ |
} |
81 |
+ |
atom[3]{ |
82 |
+ |
type = "EP_TIP4P"; |
83 |
+ |
position( 0.0, 0.0, 0.08444 ); |
84 |
+ |
} |
85 |
+ |
nRigidBodies = 1; |
86 |
+ |
rigidBody[0]{ |
87 |
+ |
nMembers = 4; |
88 |
+ |
member[0]{ index = 0; } |
89 |
+ |
member[1]{ index = 1; } |
90 |
+ |
member[2]{ index = 2; } |
91 |
+ |
member[3]{ index = 3; } |
92 |
+ |
} |
93 |
+ |
} |
94 |
+ |
|
95 |
+ |
molecule{ |
96 |
+ |
name = "TIP5P"; |
97 |
+ |
nAtoms = 5; |
98 |
+ |
atom[0]{ |
99 |
+ |
type = "O_TIP5P"; |
100 |
+ |
position( 0.0, 0.0, -0.06556 ); |
101 |
+ |
} |
102 |
+ |
atom[1]{ |
103 |
+ |
type = "H_TIP5P"; |
104 |
+ |
position( 0.0, 0.75695, 0.52032 ); |
105 |
+ |
} |
106 |
+ |
atom[2]{ |
107 |
+ |
type = "H_TIP5P"; |
108 |
+ |
position( 0.0, -0.75695, 0.52032 ); |
109 |
+ |
} |
110 |
+ |
atom[3]{ |
111 |
+ |
type = "EP_TIP5P"; |
112 |
+ |
position( 0.57154, 0.0, -0.46971 ); |
113 |
+ |
} |
114 |
+ |
atom[4]{ |
115 |
+ |
type = "EP_TIP5P"; |
116 |
+ |
position( -0.57154, 0.0, -0.46971 ); |
117 |
+ |
} |
118 |
+ |
nRigidBodies = 1; |
119 |
+ |
rigidBody[0]{ |
120 |
+ |
nMembers = 5; |
121 |
+ |
member[0]{ index = 0; } |
122 |
+ |
member[1]{ index = 1; } |
123 |
+ |
member[2]{ index = 2; } |
124 |
+ |
member[3]{ index = 3; } |
125 |
+ |
member[4]{ index = 4; } |
126 |
+ |
} |
127 |
+ |
} |
128 |
+ |
|
129 |
+ |
molecule{ |
130 |
+ |
name = "SPCE"; |
131 |
+ |
nAtoms = 3; |
132 |
+ |
atom[0]{ |
133 |
+ |
type = "O_SPCE"; |
134 |
+ |
position( 0.0, 0.0, -0.06461 ); |
135 |
+ |
} |
136 |
+ |
atom[1]{ |
137 |
+ |
type = "H_SPCE"; |
138 |
+ |
position( 0.0, 0.81649, 0.51275 ); |
139 |
+ |
} |
140 |
+ |
atom[2]{ |
141 |
+ |
type = "H_SPCE"; |
142 |
+ |
position( 0.0, -0.81649, 0.51275 ); |
143 |
+ |
} |
144 |
+ |
nRigidBodies = 1; |
145 |
+ |
rigidBody[0]{ |
146 |
+ |
nMembers = 3; |
147 |
+ |
member[0]{ index = 0; } |
148 |
+ |
member[1]{ index = 1; } |
149 |
+ |
member[2]{ index = 2; } |
150 |
+ |
} |
151 |
+ |
} |