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.<div>
Shahid nayeem<br><br><div class="gmail_quote">On Fri, Feb 10, 2012 at 4:19 PM, Kiwoong Kim <span dir="ltr"><<a href="mailto:ilmarejoe@gmail.com">ilmarejoe@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi,<div><br></div><div>I'm not good at shell programming now.</div><div>For the simplicity, I wrote down all the gromacs commands in one shell script. </div><div><br></div><div>It means that if I execute the .sh file, then every works including graphs used for analysis are done.</div>
<div>However, when there are g_msd -f *.xtc -s *.tpr -o *.xvg -rmcomm, I have to select the groups manually. </div><div>This is quite inconvenient...</div><div><br></div><div>Is there any way to handle this??</div><div><br>
</div><div>Thanks in advance</div>
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