--- trunk/OOPSE-3.0/samples/water/spce/spce.md 2005/10/23 21:06:42 2392 +++ trunk/OOPSE-3.0/samples/water/spce/spce.md 2005/11/03 23:11:39 2414 @@ -10,8 +10,10 @@ forceField = "DUFF"; ensemble = NVE; forceField = "DUFF"; -//electrostaticSummationMethod = "reaction_field"; -//dielectric = 80.0; +electrostaticSummationMethod = "shifted_force"; +electrostaticScreeningMethod = "damped"; +dielectric = 80.0; +dampingAlpha = 0.2; cutoffRadius = 9.0; switchingRadius = 7.7; @@ -22,7 +24,7 @@ runTime = 5e2; tauBarostat = 1e4; dt = 2.0; -runTime = 5e2; +runTime = 1e3; useInitialTime = "false"; useInitialExtendedSystemState = "false";