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root/OpenMD/trunk/samples/SMIPD/spce_cluster.md
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Comparing:
trunk/samples/SMIPD/water/spce_cluster.md (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
trunk/samples/SMIPD/spce_cluster.md (file contents), Revision 1405 by gezelter, Tue Jan 19 22:33:57 2010 UTC

# Line 10 | Line 10 | ensemble = "SMIPD";
10  
11  
12   ensemble = "SMIPD";
13 < forceField = "DUFF";
13 > forceField = "Amber";
14   electrostaticSummationMethod = "shifted_force";
15   electrostaticScreeningMethod = "undamped";
16   dielectric = 80.0;
17 < dampingAlpha = 0.20;
17 > dampingAlpha = 0.18;
18   cutoffRadius = 9.0;
19 + switchingRadius=9.0;
20  
21   targetTemp = 5.0;
22   targetPressure = 1.0;
23 < //viscosity = 0.0089;
23 < thermalConductivity = 0.58;
24 < thermalLength = 5;
25 < tauThermostat = 1e3;
26 < tauBarostat = 1e4;
23 > viscosity = 0.0089;
24  
25   dt = 1.0 ;
26   runTime = 500;
# Line 31 | Line 28 | usePeriodicBoundaryConditions = "false";
28   useInitialExtendedSystemState = "false";
29   usePeriodicBoundaryConditions = "false";
30  
34 – //tempSet = "true";
35 – //thermalTime = 10;
31   sampleTime = 20;
32   statusTime = 5;
33  

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