--- trunk/OOPSE-2.0/samples/water/spce/spce.md 2005/11/16 19:42:11 2440 +++ trunk/OOPSE-2.0/samples/water/spce/spce.md 2005/11/16 19:57:09 2441 @@ -10,13 +10,13 @@ electrostaticSummationMethod = "shifted_force"; ensemble = NVE; forceField = "DUFF"; -electrostaticSummationMethod = "shifted_force"; +electrostaticSummationMethod = "none"; //electrostaticScreeningMethod = "damped"; dielectric = 80.0; -dampingAlpha = 0.25; +dampingAlpha = 0.15; cutoffRadius = 9.0; //switchingRadius = 9.0; -//switchingFunctionType = "fifth_order_polynomial"; +switchingFunctionType = "fifth_order_polynomial"; targetTemp = 300; targetPressure = 1.0;