--- trunk/OOPSE/samples/metals/Au.bass 2003/07/25 20:05:26 654 +++ trunk/OOPSE/samples/metals/Au.bass 2003/07/30 21:17:01 657 @@ -3,10 +3,10 @@ component{ nComponents = 1; component{ type = "Au"; - nMol = 108; + nMol = 1926; } -initialConfig = "./init_au.eor"; +initialConfig = "./init_au.in"; forceField = "EAM"; targetTemp = 119.8; @@ -16,6 +16,8 @@ sampleTime = 10.0; dt = 1.0; runTime = 1000.0; +usePeriodicBoundaryConditions = "false"; + sampleTime = 10.0; thermalTime = 100.0;