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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 400 by gezelter, Tue Mar 8 21:05:31 2005 UTC vs.
Revision 455 by chrisfen, Fri Apr 8 14:42:27 2005 UTC

# Line 2 | Line 2 | molecule{
2   #define _WATER_MD_
3  
4   molecule{
5 <  name = "Cl";
5 >  name = "Cl-";
6    nAtoms = 1;
7    atom[0]{
8 <    type = "Cl";
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 73 | Line 82 | molecule{
82    }
83  
84    nCutoffGroups = 1;
85 <  cutoffGroup[0]{
85 >  cutoffGroup[0]{
86      nMembers = 3;
87      members(0, 1, 2);
88    }
# Line 105 | Line 114 | molecule{
114    }
115  
116    nCutoffGroups = 1;
117 <  cutoffGroup[0]{
117 >  cutoffGroup[0]{
118      nMembers = 4;
119      members(0, 1, 2, 3);
120    }
# Line 141 | Line 150 | molecule{
150    }
151  
152    nCutoffGroups = 1;
153 <  cutoffGroup[0]{
153 >  cutoffGroup[0]{
154      nMembers = 5;
155      members(0, 1, 2, 3, 4);
156    }
# Line 169 | Line 178 | molecule{
178    }
179  
180    nCutoffGroups = 1;
181 <  cutoffGroup[0]{
181 >  cutoffGroup[0]{
182      nMembers = 3;
183      members(0, 1, 2);
184    }
176 – }
185  
178 – molecule{
179 –  name = "SPC";
180 –  nAtoms = 3;
181 –  atom[0]{
182 –    type = "O_SPC";
183 –    position( 0.0, 0.0, -0.06461 );
184 –  }
185 –  atom[1]{
186 –    type = "H_SPC";
187 –    position( 0.0, 0.81649, 0.51275 );
188 –  }
189 –  atom[2]{
190 –    type = "H_SPC";
191 –    position( 0.0, -0.81649, 0.51275 );
192 –  }
193 –  nRigidBodies = 1;
194 –  rigidBody[0]{
195 –    nMembers = 3;
196 –    members(0, 1, 2);
197 –  }
198 –
199 –  nCutoffGroups = 1;
200 –  cutoffGroup[0]{
201 –    nMembers = 3;
202 –    members(0, 1, 2);
203 –  }
186   }
187  
188   molecule{

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