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root/group/trunk/OOPSE-4/samples/water/dimer/mix2.md
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Comparing trunk/OOPSE-4/samples/water/dimer/mix2.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 10 | Line 12 | initialConfig = "./mix2.in";
12    nMol = 1;
13   }
14  
13 – initialConfig = "./mix2.in";
15  
16  
17   ensemble = NVT;
# Line 35 | Line 36 | useInitialExtendedSystemState = "false";
36   statusTime = 10;
37   useInitialTime = "false";
38   useInitialExtendedSystemState = "false";
39 +  </MetaData>
40 +  <Snapshot>
41 +    <FrameData>
42 +        Time: 99991
43 +        Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }}
44 +  Thermostat: -0.00400019 , 11.42
45 +    </FrameData>
46 +    <StuntDoubles>
47 +         0    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
48 +         1    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
49 +    </StuntDoubles>
50 +  </Snapshot>
51 + </OOPSE>

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