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root/OpenMD/trunk/samples/water/dimer/water.md
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Comparing trunk/samples/water/dimer/water.md (file contents):
Revision 2 by gezelter, Fri Sep 24 04:16:43 2004 UTC vs.
Revision 595 by chrisfen, Thu Sep 15 00:11:52 2005 UTC

# Line 2 | Line 2 | molecule{
2   #define _WATER_MD_
3  
4   molecule{
5 +  name = "Cl-";
6 +  nAtoms = 1;
7 +  atom[0]{
8 +    type = "Cl-";
9 +    position(0.0, 0.0, 0.0);
10 +  }
11 + }
12 +
13 + molecule{
14 +  name = "Na+";
15 +  nAtoms = 1;
16 +  atom[0]{
17 +    type = "Na";
18 +    position(0.0, 0.0, 0.0);
19 +  }
20 + }
21 +
22 + molecule{
23    name = "SSD_E";
24    nAtoms = 1;
25    atom[0]{
# Line 42 | Line 60 | molecule{
60   }
61  
62   molecule{
63 +  name = "TAP";
64 +  nAtoms = 1;
65 +  atom[0]{
66 +    type = "TAP";
67 +    position( 0.0, 0.0, 0.0 );
68 +    orientation( 0.0, 0.0, 0.0 );
69 +  }
70 + }
71 +
72 + molecule{
73    name = "TIP3P";
74    nAtoms = 3;
75    atom[0]{
# Line 64 | Line 92 | molecule{
92    }
93  
94    nCutoffGroups = 1;
95 <  cutoffGroup[0]{
95 >  cutoffGroup[0]{
96      nMembers = 3;
97      members(0, 1, 2);
98    }
# Line 96 | Line 124 | molecule{
124    }
125  
126    nCutoffGroups = 1;
127 <  cutoffGroup[0]{
127 >  cutoffGroup[0]{
128      nMembers = 4;
129      members(0, 1, 2, 3);
130    }
# Line 132 | Line 160 | molecule{
160    }
161  
162    nCutoffGroups = 1;
163 <  cutoffGroup[0]{
163 >  cutoffGroup[0]{
164      nMembers = 5;
165      members(0, 1, 2, 3, 4);
166    }
# Line 160 | Line 188 | molecule{
188    }
189  
190    nCutoffGroups = 1;
191 <  cutoffGroup[0]{
191 >  cutoffGroup[0]{
192      nMembers = 3;
193      members(0, 1, 2);
194    }
167 – }
195  
169 – molecule{
170 –  name = "SPC";
171 –  nAtoms = 3;
172 –  atom[0]{
173 –    type = "O_SPC";
174 –    position( 0.0, 0.0, -0.06461 );
175 –  }
176 –  atom[1]{
177 –    type = "H_SPC";
178 –    position( 0.0, 0.81649, 0.51275 );
179 –  }
180 –  atom[2]{
181 –    type = "H_SPC";
182 –    position( 0.0, -0.81649, 0.51275 );
183 –  }
184 –  nRigidBodies = 1;
185 –  rigidBody[0]{
186 –    nMembers = 3;
187 –    members(0, 1, 2);
188 –  }
189 –
190 –  nCutoffGroups = 1;
191 –  cutoffGroup[0]{
192 –    nMembers = 3;
193 –    members(0, 1, 2);
194 –  }
196   }
197  
198   molecule{

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