[AMBER] [Amber] Calculation of Velocity Autocorrelation Function

From: The Cromicus Productions <thecromicusproductions.gmail.com>
Date: Sun, 11 Dec 2016 17:10:04 -0500

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!

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Received on Sun Dec 11 2016 - 14:30:03 PST
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