[gmx-users] g_velacc

[Justin A. Lemkul]

Nilesh Dhumal wrote:
> Hello,
> 
> I am calculating the velocity autocorrelation function for my
> system. I have to calculate the g_velacc for 5 different groups within
> system. I have  made the index file.
> 
> I have also written .sh script
> 
>  g_velacc -f 6.trr -s 6.tpr -n glu-emi-dmp-128-no.ndx -nonormalize -o
> h20-vac.xvg
> 24
>  g_velacc -f 6.trr -s 6.tpr -n glu-emi-dmp-128-no.ndx -nonormalize -o
> h21-vac.xvg
> 25
>  g_velacc -f 6.trr -s 6.tpr -n glu-emi-dmp-128-no.ndx -nonormalize -o
> h24-vac.xvg
> 26
> 
> How can I select the group. In the above script  24, 25, 26 are the group
> numbers in index file.
> 
> 

http://www.gromacs.org/Documentation/How-tos/Making_Commands_Non-Interactive

-Justin

-- 
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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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