[gmx-users] Error when using AFM Pulling
Bob Johnson
robertjo at physics.upenn.edu
Wed Feb 22 20:12:28 CET 2006
Hello everyone,
I'm trying to use AFM pulling. I am entering the following command:
mdrun -s topol.tpr -o pull.trr -c pull.g96 -e pull.edr -g pull.log -pi pull.ppa
-n index.ndx
The .ppa file looks like this:
verbose = no
runtype = afm
group_1 = DA
;group_2 = nanotube
reftype = com
pulldim = N N Y
afm_rate1 = 0.0005
afm_k1 = 1000
reference_group = nanotube
The index file looks like:
[ nanotube]
atom numbers
[ DA ]
atom numbers
However, I get the following message:
Fatal error: No groups in indexfile
I don't understand this message because I have several groups defined in the
index file. What is the problem?
Thanks,
Bob Johnson
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