[gmx-users] g_chi Segmentation fault for -maxchi greater than 3

[Dina Mirijanian]

Hello,

I have done a simulation of two protein segments in water and ions.  I have
processed my trajectory from the simulation with trjconv using the flag
"-pbc whole" in order to make all the bonds whole again, lets call the
output trajectory from this "prot_whole.xtc".

I then run "g_chi -s protein_whole.pdb  -f prot_whole.xtc -all -maxchi 6"
to get the files with all the dihedrals.  I get the following writeout
before it crashes:
257 residues with dihedrals found
1184 dihedrals found
Reading frame   13000 time 325000.000
Segmentation fault (core dumped)

However when I run the same g_chi command line with -maxchi 1 it runs fine
and writes out the .xvg files with the dihedrals:
257 residues with dihedrals found
1184 dihedrals found
Reading frame   13000 time 325000.000
j after resetting (nr. active dihedrals) = 983
Printing chi1VAL20.xvg

The g_chi command works fine for -maxchi 1,2,3  but gives a Segmentation
fault for -maxchi 4,5,6.

I'm having a hard time figuring out what the problem is.  Has anyone ever
run into this problem?
I am using gromacs 5.0.5

Thank you very much.
-Dina