Hi everyone,
I'm trying to get the spectral density of the vibration of a molecule
by calculating the Fourier transform of the velocity autocorrelation
functions for
the center of mass (I think). Therefore,
(i) how can I output in each step of a simulation the velocities in the
same way we get the positions?
(ii) is there a fast way of getting the velocity autocorrelation without
doing a new code where I calculate it?
Thanks a lot!
Sebastian
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Received on Sun Dec 11 2016 - 14:30:03 PST
