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

[Xiaobin Cao]

Thank you, Erik and Chandan. They all work well. They will save me a lot of time.

_____________________________________________
Xiaobin Cao
Dept of Geology & Geophysics
E235, Howe-Russell Geosciences Complex,
Louisiana State University, Baton Rouge, LA 70803, U.S.A.

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
>