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root/group/trunk/OOPSE-4/samples/water/dimer/cl.md
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Comparing trunk/OOPSE-4/samples/water/dimer/cl.md (file contents):
Revision 2989 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 = "./cl.in";
12    nMol = 1;
13   }
14  
13 – initialConfig = "./cl.in";
15  
16  
17   ensemble = NVT;
# Line 38 | Line 39 | useInitialExtendedSystemState = "false";
39  
40   //tempSet = "true";
41   //thermalTime = 100;
42 +  </MetaData>
43 +  <Snapshot>
44 +    <FrameData>
45 +        Time: 1000
46 +        Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }}
47 +  Thermostat: 0.0385672 , 36.2096
48 +    Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
49 +    </FrameData>
50 +    <StuntDoubles>
51 +         0      pv           4.596242           0.717716          -0.489407   0.000000e+00  0.000000e+00 -0.000000e+00
52 +         1    pvqj            1.81745          -1.440934           0.945913 -0.000000e+00 -0.000000e+00  0.000000e+00  2.831510e-01 -6.511590e-01 -5.879580e-01 -3.874570e-01 -0.000000e+00 -0.000000e+00  0.000000e+00
53 +    </StuntDoubles>
54 +  </Snapshot>
55 + </OOPSE>

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