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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 397 by gezelter, Tue Mar 25 01:06:10 2003 UTC vs.
Revision 998 by gezelter, Thu Jan 29 23:01:17 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, 1.0 );
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 +
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 +    members(0, 1, 2, 3);
87 +  }
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 +    members(0, 1, 2, 3, 4);
117 +  }
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 +    members(0, 1, 2);
139 +  }
140 + }
141 +
142 + molecule{
143 +  name = "DPD";
144 +  nAtoms = 1;
145 +  atom[0]{
146 +    type = "DPD";
147 +    position(0.0, 0.0, 0.0);
148 +  }
149 + }

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