[gmx-users] writing script to analyze gmx data
zgliu at iris3.simm.ac.cn
Wed May 25 07:17:19 CEST 2005
Dear Jian Zou,
That's easy, if you use bsh, just do as following:
g_dist -f md.trr -s b4md.tpr -n index.ndx -o dist.xvg << EOF
======= 2005-05-25 13:03:41 you wrote=======
>I have a question about writing a script to analyze gmx data..
>some analysis utilities of gromacs need keyboard input after running the
>how could I incorporate this keyboard input into the script?
>for example, I want use "g_dist" to calculate the distance between Group 2
>and Group 5, I write the following script:
>----start of the script----
>g_dist -f md.trr -s b4md.tpr -n index.ndx -o dist.xvg
>----end of the script----
>the input file "md.trr", "b4md.tpr", "index.ndx"
>and output the distance between Group 2 and Group 5 into the file
>after running the script, it will prompt to select the groups, I will input
>2 and 5 for this case.
>I want to write sth. to put these selection into the script, then what
>should I do?
>Thanks a lot in advance.
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