Re: [AMBER] [Amber] Calculation of Velocity Autocorrelation Function

From: Daniel Roe <>
Date: Mon, 12 Dec 2016 08:15:06 -0500

On Sun, Dec 11, 2016 at 5:10 PM, The Cromicus Productions
<> wrote:
> (i) how can I output in each step of a simulation the velocities in the
> same way we get the positions?

The 'ntwv'&cntrl namelist variable controls writing velocity
information. See the manual for details.

> (ii) is there a fast way of getting the velocity autocorrelation without
> doing a new code where I calculate it?

The 'velocityautocorr' command in cpptraj with the 'usevelocity'
keyword - see the manual for full details.


> Thanks a lot!
> Sebastian
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Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
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Received on Mon Dec 12 2016 - 05:30:04 PST
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