[gmx-users] segementation fault using g_hbond
JLenz at zbh.uni-hamburg.de
Wed Feb 7 10:08:13 CET 2007
Dear Gromacs users,
i have simulated a protein-dan-complex in water and now i am doing the
analyzing of my runs.
everything is fine except a mistake occuring when using g_hbond.
this is the command i am using:
g_hbond -f blah.pdb -s blah.tpr -n blah.ndx -num blah_num.xvg -ac blah_ac.xvg
-ang blah_ang.xvg -don blah_don.xvg -nhbdist blah_nhbdist.xvg
and the error message is:
Found 678 donors and 1684 acceptors
Reading frame 0 time 1.000
Will do grid-seach on 31x31x31 grid, rcut=0.35
'', 293160 atoms
Last frame 0 time 1.000
Found 13 different hydrogen bonds in trajectory
Found 9 different atom-pairs within hydrogen bonding distance
Merging hbonds with Acceptor and Donor swapped
- Reduced number of hbonds from 13 to 13
- Reduced number of distances from 9 to 9
Average number of hbonds per timeframe 13.000 out of 570876 possible
Normalization for c(t) = inf for gh(t) = inf
Can anyone tell me what is going wrong here ?
Thanks very much for answers.
a nice day to all of you
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