[gmx-users] running demo with gmx 3.2

Valentin Gogonea v.gogonea at csuohio.edu
Tue Mar 2 15:28:00 CET 2004

Hi GMX Users,

I am trying to run the demo script (gmx 3.2) from gmxdemo folder and I 
get segmentation fault when it tries to execute pdb2gmx:

That's the code line in the script:

setenv MOL cpeptide
pdb2gmx -f ${MOL}.pdb -o ${MOL}.gro -p ${MOL}.top -water tip4p -ff 

When I try 'the same thing' from terminal it works:

pdb2gmx -f cpeptide.pdb -o cpeptide.gro -p cpeptide.top -water tip4p 
-ff oplsaa

Does anybody has any idea why it doesn't work with the script? I had no 
problem with gmx 3.1.4.

Thank you for your help.


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