[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
oplsaa
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.
Valentin
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