[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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