[gmx-users] g_rmsf -res => does Gromacs do average over time for each residue ?

[Justin A. Lemkul]

Chih-Ying Lin wrote:
> 
> 
> 
> 
> Hi
> g_rmsf -f abc.xtc -s abc.tpr -res -o abcrmsf.xvg
> 
>  From manual => it says   " Calculate averages for each residue  "
>                      =>  does Gromacs do average over time for each 
> residue ?

The average is done over time and over the atoms in the residue.

>                      => however, the results did not show difference 
> with and without " -res  "
> 

I doubt that.  Without -res, you get RMSF per atom.  With -res, you get RMSF per 
residue.  The output is inherently (and necessarily) different.

-Justin

>  
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> 
> Thank you
> Lin
> 
> 
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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