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

[Mark Abraham]

And there are even more options at
http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts

Mark

On Wed, Sep 24, 2014 at 3:58 PM, Xiaobin Cao <xcao at lsu.edu> wrote:

> 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
> >
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