[gmx-users] writing script to analyze gmx data

Jian Zou zouj01 at mails.tsinghua.edu.cn
Wed May 25 07:03:41 CEST 2005

Hi all,

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.


Jian Zou

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