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Comparing trunk/samples/thermoIntegration/solid/water.md (file contents):
Revision 437 by chrisfen, Sat Mar 12 19:05:16 2005 UTC vs.
Revision 790 by tim, Tue Dec 6 16:49:59 2005 UTC

# Line 1 | Line 1 | molecule{
1   molecule{
2    name = "SSD_E";
3 <  nAtoms = 1;
3 >  
4    atom[0]{
5      type = "SSD_E";
6      position( 0.0, 0.0, 0.0 );
# Line 10 | Line 10 | molecule{
10  
11   molecule{
12    name = "SSD_RF";
13 <  nAtoms = 1;
13 >  
14    atom[0]{
15      type = "SSD_RF";
16      position( 0.0, 0.0, 0.0 );
# Line 20 | Line 20 | molecule{
20  
21   molecule{
22    name = "SSD";
23 <  nAtoms = 1;
23 >  
24    atom[0]{
25      type = "SSD";
26      position( 0.0, 0.0, 0.0 );
# Line 30 | Line 30 | molecule{
30  
31   molecule{
32    name = "SSD1";
33 <  nAtoms = 1;
33 >  
34    atom[0]{
35      type = "SSD1";
36      position( 0.0, 0.0, 0.0 );
# Line 40 | Line 40 | molecule{
40  
41   molecule{
42    name = "TIP3P";
43 <  nAtoms = 3;
43 >  
44    atom[0]{
45      type = "O_TIP3P";
46      position( 0.0, 0.0, -0.06556 );
# Line 54 | Line 54 | molecule{
54      position( 0.0, -0.75695, 0.52032 );
55    }
56  
57 <  nRigidBodies = 1;
57 >  
58    rigidBody[0]{
59 <    nMembers = 3;
59 >    
60      members(0, 1, 2);
61    }
62  
63 <  nCutoffGroups = 1;
64 <  cutoffGroup[0]{
65 <    nMembers = 3;
63 >  
64 >  cutoffGroup{
65 >    
66      members(0, 1, 2);
67    }
68   }
69  
70   molecule{
71    name = "TIP4P";
72 <  nAtoms = 4;
72 >  
73    atom[0]{
74      type = "O_TIP4P";
75      position( 0.0, 0.0, -0.06556 );
# Line 86 | Line 86 | molecule{
86      type = "EP_TIP4P";
87      position( 0.0, 0.0, 0.08444 );
88    }
89 <  nRigidBodies = 1;
89 >  
90    rigidBody[0]{
91 <    nMembers = 4;
91 >    
92      members(0, 1, 2, 3);
93    }
94  
95 <  nCutoffGroups = 1;
96 <  cutoffGroup[0]{
97 <    nMembers = 4;
95 >  
96 >  cutoffGroup{
97 >    
98      members(0, 1, 2, 3);
99    }
100   }
101  
102   molecule{
103    name = "TIP5P";
104 <  nAtoms = 5;
104 >  
105    atom[0]{
106      type = "O_TIP5P";
107      position( 0.0, 0.0, -0.06556 );
# Line 122 | Line 122 | molecule{
122      type = "EP_TIP5P";
123      position( -0.57154, 0.0, -0.46971 );
124    }
125 <  nRigidBodies = 1;
125 >  
126    rigidBody[0]{
127 <    nMembers = 5;
127 >    
128      members(0, 1, 2, 3, 4);
129    }
130  
131 <  nCutoffGroups = 1;
132 <  cutoffGroup[0]{
133 <    nMembers = 5;
131 >  
132 >  cutoffGroup{
133 >    
134      members(0, 1, 2, 3, 4);
135    }
136   }
137  
138   molecule{
139    name = "SPCE";
140 <  nAtoms = 3;
140 >  
141    atom[0]{
142      type = "O_SPCE";
143      position( 0.0, 0.0, -0.06461 );
# Line 150 | Line 150 | molecule{
150      type = "H_SPCE";
151      position( 0.0, -0.81649, 0.51275 );
152    }
153 <  nRigidBodies = 1;
153 >  
154    rigidBody[0]{
155 <    nMembers = 3;
155 >    
156      members(0, 1, 2);
157    }
158  
159 <  nCutoffGroups = 1;
160 <  cutoffGroup[0]{
161 <    nMembers = 3;
159 >  
160 >  cutoffGroup{
161 >    
162      members(0, 1, 2);
163    }
164   }
165  
166   molecule{
167    name = "DPD";
168 <  nAtoms = 1;
168 >  
169    atom[0]{
170      type = "DPD";
171      position(0.0, 0.0, 0.0);

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