ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE-3.0/samples/water/dimer/water.md
(Generate patch)

Comparing trunk/OOPSE-3.0/samples/water/dimer/water.md (file contents):
Revision 1490 by gezelter, Fri Sep 24 04:16:43 2004 UTC vs.
Revision 2152 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-";
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 64 | Line 82 | molecule{
82    }
83  
84    nCutoffGroups = 1;
85 <  cutoffGroup[0]{
85 >  cutoffGroup[0]{
86      nMembers = 3;
87      members(0, 1, 2);
88    }
# Line 96 | 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 132 | 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 160 | Line 178 | molecule{
178    }
179  
180    nCutoffGroups = 1;
181 <  cutoffGroup[0]{
181 >  cutoffGroup[0]{
182      nMembers = 3;
183      members(0, 1, 2);
184    }
167 – }
185  
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 –  }
186   }
187  
188   molecule{

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines