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root/group/trunk/OOPSE/samples/water/water.mdl
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Comparing trunk/OOPSE/samples/water/water.mdl (file contents):
Revision 985 by gezelter, Mon Jan 26 21:53:35 2004 UTC vs.
Revision 994 by gezelter, Tue Jan 27 20:34:37 2004 UTC

# Line 1 | Line 1
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 + }

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