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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 2435 by chrisfen, Tue Nov 15 16:37:51 2005 UTC vs.
Revision 2724 by chrisfen, Fri Apr 21 03:19:52 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 = "shifted_potential";
10  
11   ensemble = NVE;
12   forceField = "DUFF";
13 < electrostaticSummationMethod = "shifted_potential";
14 < //electrostaticScreeningMethod = "damped";
13 > electrostaticSummationMethod = "shifted_force";
14 > electrostaticScreeningMethod = "damped";
15   dielectric = 80.0;
16 < dampingAlpha = 0.25;
16 > dampingAlpha = 0.20;
17   cutoffRadius = 9.0;
18 – switchingRadius = 9.0;
19 – //switchingFunctionType = "fifth_order_polynomial";
18  
19   targetTemp = 300;
20   targetPressure = 1.0;
# Line 25 | Line 23 | runTime = 5e3;
23   tauBarostat = 1e4;
24  
25   dt = 2.0;
26 < runTime = 5e3;
26 > runTime = 1e3;
27   useInitialTime = "false";
28   useInitialExtendedSystemState = "false";
29  

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