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root/group/trunk/OOPSE-3.0/samples/water/spce/spce.md
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Comparing trunk/OOPSE-3.0/samples/water/spce/spce.md (file contents):
Revision 2338 by chrisfen, Wed Sep 28 18:47:01 2005 UTC vs.
Revision 2727 by chrisfen, Fri Apr 21 19:32:07 2006 UTC

# Line 1 | Line 1
1   #include "water.md"
2  
3 < nComponents = 1;
3 >
4   component{
5    type = "SPCE";
6    nMol = 256;
# Line 10 | Line 10 | electrostaticSummationMethod = "none";
10  
11   ensemble = NVE;
12   forceField = "DUFF";
13 < electrostaticSummationMethod = "none";
13 > electrostaticSummationMethod = "shifted_force";
14 > electrostaticScreeningMethod = "undamped";
15   dielectric = 80.0;
16 + dampingAlpha = 0.20;
17   cutoffRadius = 9.0;
16 – switchingRadius = 7.7;
18  
19   targetTemp = 300;
20   targetPressure = 1.0;
# Line 22 | Line 23 | runTime = 1e4;
23   tauBarostat = 1e4;
24  
25   dt = 2.0;
26 < runTime = 1e4;
26 > runTime = 1e3;
27   useInitialTime = "false";
28   useInitialExtendedSystemState = "false";
29  
30   //tempSet = "true";
31   //thermalTime = 10;
32 < sampleTime = 1000;
33 < statusTime = 100;
32 > sampleTime = 100;
33 > statusTime = 2;

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