Dear All,
How can I evaluate velocity and time autocorrelation functions using ptraj in Amber 9 v. ? I couldn't get an explanation anywhere. So Could you give me the information about this ? And I also want to ask if the diffusion coefficient can be calcuated in ptraj from the integral below ?
D0= ∫ < vi(0)vi(t) > dt
Thanks in advance!
Regards, Adrien
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Received on Sun Oct 19 2008 - 05:08:52 PDT
