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root/group/trunk/OOPSE-3.0/samples/water/dimer/two.md
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Comparing trunk/OOPSE-3.0/samples/water/dimer/two.md (file contents):
Revision 1490 by gezelter, Fri Sep 24 04:16:43 2004 UTC vs.
Revision 2489 by tim, Tue Dec 6 16:49:59 2005 UTC

# Line 1 | Line 1
1   #include "water.md"
2  
3 < nComponents = 1;
3 >
4   component{
5    type = "TIP4P";
6    nMol = 2;
# Line 10 | Line 10 | forceField = "WATER";
10  
11  
12   ensemble = NVT;
13 < forceField = "WATER";
14 < useReactionField = "false";
13 > forceField = "DUFF";
14 > electrostaticSummationMethod = "none";
15   dielectric = 80.0;
16   cutoffRadius = 9.0;
17 < switchingRadius = 7.8;
17 > switchingRadius = 7.7;
18  
19 – density = 0.0334;
19  
20 +
21   targetTemp = 0.001;
22   targetPressure = 1.0;
23  
# Line 25 | Line 25 | runTime = 1e5;
25   tauBarostat = 1e4;
26  
27   dt = 1.0;
28 < runTime = 1e5;
28 > runTime = 1e4;
29  
30 < sampleTime = 3e4;
30 > sampleTime = 1e2;
31   statusTime = 1;
32   useInitialTime = "false";
33   useInitialExtendedSystemState = "false";

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