[gmx-users] g_velacc

Mark Abraham mark.j.abraham at gmail.com
Thu Jul 4 10:36:32 CEST 2013

On Thu, Jul 4, 2013 at 5:38 AM, Ishwor <ishwor.poudyal19 at gmail.com> wrote:
> Dear all
> I  have calculated the diffusion coefficient using command g_msd and I want
> to calculate diffusion coefficient using command g_velacc. I am confused
> with some terms.
> 1>I have looked the manual page of g_velacc and i found the statement "the
> time interval between data collection points is much shorter than the time
> scale of the autocorrelation." What actually does that mean?

Can a movie camera working a 50 frames per second show the motion of a
pendulum at 50Hz? How many frames per second would you want?


> 2>I am also confused with the flag -acflen ( I have found that it describes
> the number of frames to be taken into consideration.Does that mean I have to
> take the points ,to integrate,  in such a way that it matches with the time
> i have used in g_msd for fitting of Einsteins equation)
> 3> what does the flag -nonormalize indicates. Do I need to use it
> necessarily?
> 4>Is the  command "g_analyze -f *.xvg -integrate" sufficient for
> integration?
> Ishwor
> Nepal
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