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root/group/trunk/OOPSE-4/samples/water/ssde/water.md
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Comparing trunk/OOPSE-4/samples/water/ssde/water.md (file contents):
Revision 2221 by chrisfen, Thu May 5 15:06:04 2005 UTC vs.
Revision 2349 by chrisfen, Thu Oct 6 18:44:32 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{
45 –  name = "TAP";
46 –  nAtoms = 1;
47 –  atom[0]{
48 –    type = "TAP";
49 –    position( 0.0, 0.0, 0.0 );
50 –    orientation( 0.0, 0.0, 0.0 );
51 –  }
52 – }
53 –
54 – molecule{
63    name = "TIP3P";
64    nAtoms = 3;
65    atom[0]{

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