--- trunk/OOPSE-2.0/samples/water/spce/spce.md 2005/11/15 16:38:26 2436 +++ trunk/OOPSE-2.0/samples/water/spce/spce.md 2005/11/15 19:03:39 2437 @@ -10,12 +10,12 @@ electrostaticSummationMethod = "shifted_potential"; ensemble = NVE; forceField = "DUFF"; -electrostaticSummationMethod = "shifted_potential"; +electrostaticSummationMethod = "shifted_force"; //electrostaticScreeningMethod = "damped"; dielectric = 80.0; dampingAlpha = 0.25; cutoffRadius = 9.0; -switchingRadius = 9.0; +//switchingRadius = 9.0; //switchingFunctionType = "fifth_order_polynomial"; targetTemp = 300; @@ -25,7 +25,7 @@ runTime = 5e3; tauBarostat = 1e4; dt = 2.0; -runTime = 5e3; +runTime = 1e3; useInitialTime = "false"; useInitialExtendedSystemState = "false";