John Kattirtzi jkatt... at
Sun Oct 2 20:37:48 UTC 2016


I'm interested in doing some analysis on atomic velocities but I only 
printed the positions at every time step. I was thinking I could get 
v(average)= [pos(t=1)- pos(t=0) / dt]. My positions are in angstrom and my 
timestep is 0.5 fs. If I do a short test and compare one timestep to the 
printed velocities they are different (of course I convert units of printed 
velocities from a.u before comparing). Does this mean that the average 
velocities are meaningless or have I forgotten an additional contribution?

Many thanks in advance. 

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