[gmx-users] Using shell script to analyze the results

shahid nayeem msnayeem at gmail.com
Fri Feb 10 12:54:44 CET 2012

Create a file named input.g_rms. write the group number in this file. In
your shell script after command line write <input.g_rms. when the command
is executed in shell the file input.g_rms having group number will be read.
Hope it works.
Shahid nayeem

On Fri, Feb 10, 2012 at 4:19 PM, Kiwoong Kim <ilmarejoe at gmail.com> wrote:

> Hi,
> I'm not good at shell programming now.
> For the simplicity, I wrote down all the gromacs commands in one shell
> script.
> It means that if I execute the .sh file, then every works including graphs
> used for analysis are done.
> However, when there are g_msd -f *.xtc -s *.tpr -o *.xvg -rmcomm, I have
> to select the groups manually.
> This is quite inconvenient...
> Is there any way to handle this??
> Thanks in advance
> --
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