[gmx-users] scripting for gromacs ?
ROHIT MALSHE
malshe at wisc.edu
Thu Sep 6 23:18:01 CEST 2007
Hi all,
I use Linux - fedora Core 6 and I use gromacs to do some trjconv operations.
I have a shell script to be run in different folders.
The script runs a command --
trjconv -f input.gro -pbc whole -o out.gro
and comes to following point.
Opening library file /usr/local/gromacs/share/gromacs/top/aminoacids.dat
Group 0 ( System) has 12000 elements
Group 1 ( PE) has 12000 elements
Select a group:
My problem is that I want to automate the script. In order to do that I the script to supply this value - say 1 when it comes to this point.
Any inputs ? -- May be this is a linux magic but you people could help !
~ Rohit
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