[gmx-users] How can I select a group number automatically

[Erik Marklund]

Or redirected input:

g_msd -s topol.tpr -f traj.xtc <<EOF
0
EOF

Kind regards,
Erik

Erik Marklund, PhD
Postdoctoral Research Associate

Department of Chemistry
Physical & Theoretical Chemistry Laboratory
University of Oxford
South Parks Road
Oxford
OX1 3QZ

On 24 Sep 2014, at 05:14, Chandan Choudhury <iitdckc at gmail.com> wrote:

> Use echo
> 
> $echo 0 | g_msd -s topol.tpr -f traj.xtc
> 
> Chandan
> 
> On Wed, Sep 24, 2014 at 9:35 AM, Xiaobin Cao <xcao at lsu.edu> wrote:
> 
>> Hi Gromacs users,
>> 
>> When I do msd analysis (g_msd), there is a promotion to select a group
>> number. I am wondering  how can I select a number using a script. So the
>> computer can do analysis automatically.
>> 
>> Thank you.
>> 
>> _____________________________________________
>> Xiaobin Cao
>> Dept of Geology & Geophysics
>> E235, Howe-Russell Geosciences Complex,
>> Louisiana State University, Baton Rouge, LA 70803, U.S.A.
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> 
> 
> 
> -- 
> 
> --
> Chandan Kumar Choudhury
> National Chemical Laboratory, Pune
> India
> 
> *"All work and no play makes Jack a dull boy...”*
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