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root/group/trunk/OOPSE-4/samples/water/dimer/ssd.md
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Comparing trunk/OOPSE-4/samples/water/dimer/ssd.md (file contents):
Revision 2489 by tim, Tue Dec 6 16:49:59 2005 UTC vs.
Revision 2990 by chrisfen, Thu Aug 31 20:12:12 2006 UTC

# Line 1 | Line 1
1 + <OOPSE version=4>
2 +  <MetaData>
3   #include "water.md"
4  
5  
# Line 6 | Line 8 | initialConfig = "./ssd.in";
8    nMol = 2;
9   }
10  
9 – initialConfig = "./ssd.in";
11  
12  
13   ensemble = NVT;
# Line 31 | Line 32 | useInitialExtendedSystemState = "false";
32   statusTime = 10;
33   useInitialTime = "false";
34   useInitialExtendedSystemState = "false";
35 +  </MetaData>
36 +  <Snapshot>
37 +    <FrameData>
38 +        Time: 100000
39 +        Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }}
40 +  Thermostat: 0.0413948 , 4187.83
41 +    Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
42 +    </FrameData>
43 +    <StuntDoubles>
44 +         0    pvqj           1.192654           0.024173           0.011944 -0.000000e+00  0.000000e+00 -0.000000e+00  6.514170e-01 -6.266110e-01 -3.051170e-01  2.998650e-01  0.000000e+00  0.000000e+00 -0.000000e+00
45 +         1    pvqj           3.837346          -0.024173          -0.011944  0.000000e+00 -0.000000e+00  0.000000e+00 -6.613910e-01  2.582810e-01 -6.644630e-01  2.331120e-01  0.000000e+00  0.000000e+00  0.000000e+00
46 +    </StuntDoubles>
47 +  </Snapshot>
48 + </OOPSE>

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