[gmx-users] Re:g_velacc

[Dr. Vitaly V. Chaban]

>
> 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.
>

As always in linux scripts.

 g_velacc -f 6.trr -s 6.tpr -n glu-emi-dmp-128-no.ndx -nonormalize << EOF
25
EOF


-- 
Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
Univ. Rochester, Rochester, New York 14627-0216
THE UNITED STATES OF AMERICA