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root/group/trunk/OOPSE-4/samples/water/dimer/two.md
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Comparing trunk/OOPSE-4/samples/water/dimer/two.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 = "./two.in";
8    nMol = 2;
9   }
10  
9 – initialConfig = "./two.in";
11  
12  
13   ensemble = NVT;
# Line 31 | Line 32 | useInitialExtendedSystemState = "false";
32   statusTime = 1;
33   useInitialTime = "false";
34   useInitialExtendedSystemState = "false";
35 +  </MetaData>
36 +  <Snapshot>
37 +    <FrameData>
38 +        Time: 99991
39 +        Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }}
40 +  Thermostat: -0.00400019 , 11.42
41 +    </FrameData>
42 +    <StuntDoubles>
43 +         0    pvqj           1.139005            0.02947           0.017771  8.100000e-05 -2.510000e-04  2.200000e-05  6.728890e-01 -5.173170e-01 -5.134360e-01  1.264420e-01  1.472000e-03  3.632000e-03 -9.030000e-04
44 +         1    pvqj           3.860995           -0.02947          -0.017771 -8.100000e-05  2.510000e-04 -2.200000e-05  7.059430e-01  1.780690e-01 -5.268640e-01  4.385770e-01 -1.064400e-02  2.690000e-03  1.290000e-04
45 +    </StuntDoubles>
46 +  </Snapshot>
47 + </OOPSE>

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