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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 2414 by chrisfen, Thu Nov 3 23:11:39 2005 UTC

# Line 10 | Line 10 | electrostaticSummationMethod = "none";
10  
11   ensemble = NVE;
12   forceField = "DUFF";
13 < electrostaticSummationMethod = "none";
13 > electrostaticSummationMethod = "shifted_force";
14 > electrostaticScreeningMethod = "damped";
15   dielectric = 80.0;
16 + dampingAlpha = 0.2;
17   cutoffRadius = 9.0;
18   switchingRadius = 7.7;
19  
# Line 22 | Line 24 | runTime = 1e4;
24   tauBarostat = 1e4;
25  
26   dt = 2.0;
27 < runTime = 1e4;
27 > runTime = 1e3;
28   useInitialTime = "false";
29   useInitialExtendedSystemState = "false";
30  
31   //tempSet = "true";
32   //thermalTime = 10;
33 < sampleTime = 1000;
34 < statusTime = 100;
33 > sampleTime = 100;
34 > statusTime = 2;

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