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root/group/trunk/OOPSE-4/samples/minimizer/tip4p_two.md
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Comparing trunk/OOPSE-4/samples/minimizer/tip4p_two.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 6 | Line 8 | initialConfig = "./tip4p_two.in";
8    nMol = 2;
9   }
10  
9 – initialConfig = "./tip4p_two.in";
11  
12   minimizer = CG;
13   minimizerMaxIter = 5000;
# Line 18 | Line 19 | switchingRadius = 9.0;
19   dielectric = 80.0;
20   cutoffRadius = 12.0;
21   switchingRadius = 9.0;
22 +  </MetaData>
23 +  <Snapshot>
24 +    <FrameData>
25 +        Time: 10000
26 +        Hmat: {{ 60, 0, 0 }, { 0, 60, 0 }, { 0, 0, 60 }}
27 +  Thermostat: 0.136949 , 1115.21
28 +    </FrameData>
29 +    <StuntDoubles>
30 +         0    pvqj            -2.2274             -2.572            -2.8204  0.000000e+00  0.000000e+00 -0.000000e+00 -1.195100e-01  8.567900e-01  2.295800e-01  4.460100e-01  2.200000e-05 -2.700000e-05  7.000000e-06
31 +         1    pvqj            -2.2274             -2.572                  0 -0.000000e+00 -0.000000e+00  0.000000e+00  3.998900e-01  7.681700e-01 -4.435100e-01 -2.308700e-01 -4.500000e-05 -7.000000e-06 -7.000000e-06
32 +    </StuntDoubles>
33 +  </Snapshot>
34 + </OOPSE>

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