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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 2417 by chrisfen, Tue Nov 8 13:31:08 2005 UTC vs.
Revision 2435 by chrisfen, Tue Nov 15 16:37:51 2005 UTC

# Line 10 | Line 10 | electrostaticSummationMethod = "shifted_force";
10  
11   ensemble = NVE;
12   forceField = "DUFF";
13 < electrostaticSummationMethod = "shifted_force";
14 < electrostaticScreeningMethod = "damped";
13 > electrostaticSummationMethod = "shifted_potential";
14 > //electrostaticScreeningMethod = "damped";
15   dielectric = 80.0;
16 < dampingAlpha = 0.12;
16 > dampingAlpha = 0.25;
17   cutoffRadius = 9.0;
18 < switchingRadius = 7.7;
18 > switchingRadius = 9.0;
19 > //switchingFunctionType = "fifth_order_polynomial";
20  
21   targetTemp = 300;
22   targetPressure = 1.0;
# Line 24 | Line 25 | runTime = 1e3;
25   tauBarostat = 1e4;
26  
27   dt = 2.0;
28 < runTime = 1e3;
28 > runTime = 5e3;
29   useInitialTime = "false";
30   useInitialExtendedSystemState = "false";
31  
# Line 32 | Line 33 | dumpForceVector = "true";
33   //thermalTime = 10;
34   sampleTime = 100;
35   statusTime = 2;
35 – dumpForceVector = "true";

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