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Comparing trunk/samples/zcons/water.md (file contents):
Revision 2 by gezelter, Fri Sep 24 04:16:43 2004 UTC vs.
Revision 790 by tim, Tue Dec 6 16:49:59 2005 UTC

# Line 3 | Line 3 | molecule{
3  
4   molecule{
5    name = "SSD_E";
6 <  nAtoms = 1;
6 >  
7    atom[0]{
8      type = "SSD_E";
9      position( 0.0, 0.0, 0.0 );
# Line 13 | Line 13 | molecule{
13  
14   molecule{
15    name = "SSD_RF";
16 <  nAtoms = 1;
16 >  
17    atom[0]{
18      type = "SSD_RF";
19      position( 0.0, 0.0, 0.0 );
# Line 23 | Line 23 | molecule{
23  
24   molecule{
25    name = "SSD";
26 <  nAtoms = 1;
26 >  
27    atom[0]{
28      type = "SSD";
29      position( 0.0, 0.0, 0.0 );
# Line 33 | Line 33 | molecule{
33  
34   molecule{
35    name = "SSD1";
36 <  nAtoms = 1;
36 >  
37    atom[0]{
38      type = "SSD1";
39      position( 0.0, 0.0, 0.0 );
# Line 43 | Line 43 | molecule{
43  
44   molecule{
45    name = "TIP3P";
46 <  nAtoms = 3;
46 >  
47    atom[0]{
48      type = "O_TIP3P";
49      position( 0.0, 0.0, -0.06556 );
# Line 57 | Line 57 | molecule{
57      position( 0.0, -0.75695, 0.52032 );
58    }
59  
60 <  nRigidBodies = 1;
60 >  
61    rigidBody[0]{
62 <    nMembers = 3;
62 >    
63      members(0, 1, 2);
64    }
65  
66 <  nCutoffGroups = 1;
67 <  cutoffGroup[0]{
68 <    nMembers = 3;
66 >  
67 >  cutoffGroup{
68 >    
69      members(0, 1, 2);
70    }
71   }
72  
73   molecule{
74    name = "TIP4P";
75 <  nAtoms = 4;
75 >  
76    atom[0]{
77      type = "O_TIP4P";
78      position( 0.0, 0.0, -0.06556 );
# Line 89 | Line 89 | molecule{
89      type = "EP_TIP4P";
90      position( 0.0, 0.0, 0.08444 );
91    }
92 <  nRigidBodies = 1;
92 >  
93    rigidBody[0]{
94 <    nMembers = 4;
94 >    
95      members(0, 1, 2, 3);
96    }
97  
98 <  nCutoffGroups = 1;
99 <  cutoffGroup[0]{
100 <    nMembers = 4;
98 >  
99 >  cutoffGroup{
100 >    
101      members(0, 1, 2, 3);
102    }
103   }
104  
105   molecule{
106    name = "TIP5P";
107 <  nAtoms = 5;
107 >  
108    atom[0]{
109      type = "O_TIP5P";
110      position( 0.0, 0.0, -0.06556 );
# Line 125 | Line 125 | molecule{
125      type = "EP_TIP5P";
126      position( -0.57154, 0.0, -0.46971 );
127    }
128 <  nRigidBodies = 1;
128 >  
129    rigidBody[0]{
130 <    nMembers = 5;
130 >    
131      members(0, 1, 2, 3, 4);
132    }
133  
134 <  nCutoffGroups = 1;
135 <  cutoffGroup[0]{
136 <    nMembers = 5;
134 >  
135 >  cutoffGroup{
136 >    
137      members(0, 1, 2, 3, 4);
138    }
139   }
140  
141   molecule{
142    name = "SPCE";
143 <  nAtoms = 3;
143 >  
144    atom[0]{
145      type = "O_SPCE";
146      position( 0.0, 0.0, -0.06461 );
# Line 153 | Line 153 | molecule{
153      type = "H_SPCE";
154      position( 0.0, -0.81649, 0.51275 );
155    }
156 <  nRigidBodies = 1;
156 >  
157    rigidBody[0]{
158 <    nMembers = 3;
158 >    
159      members(0, 1, 2);
160    }
161  
162 <  nCutoffGroups = 1;
163 <  cutoffGroup[0]{
164 <    nMembers = 3;
162 >  
163 >  cutoffGroup{
164 >    
165      members(0, 1, 2);
166    }
167  
# Line 169 | Line 169 | molecule{
169  
170   molecule{
171    name = "DPD";
172 <  nAtoms = 1;
172 >  
173    atom[0]{
174      type = "DPD";
175      position(0.0, 0.0, 0.0);

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