On 2013-07-04 05:38, Ishwor 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?
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
Lots of good questions.
Have you actually tried?
You need to store the Velcoties quite often, maybe every 20 fs
(depending on the system).
Nepal
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