diff --git a/Main b/Main index 6b1e4ea..229131a 100644 --- a/Main +++ b/Main @@ -155,13 +155,16 @@ If CalculateEnergy == 1.0: Total_KE = [] Total_E = [] -#Uses the velocity verlet method to update position, velocity and force. Outpouts positions to a .xyz file +#Uses the velocity verlet method to update position, velocity and force. Outputs positions to a .xyz file SDTemp = [] SDContain = [] time_last_saved = 0 T = dt*5 l = 0 +MSD_Time_List = [] +MSD_Time = 0 + while t < maxTime: oldForce, PE, KE = totalForce(particles) @@ -191,6 +194,8 @@ while t < maxTime: oldForce = newForce t = t+dt l = l+1 + MSD_Time = MSD_Time + T + MSD_Time_List.append(MSD_Time) #Calls MSD_Calculator method from Particle 3D