[gmx-users] segmentation fault gmx do_dssp
Sadaf Rani
sadafrani6 at gmail.com
Fri Apr 10 23:48:38 CEST 2020
Dear Gromacs users
I am doing an analysis of protein-ligand MD simulation of 150ns. I am
trying to calculate secondary structure as below:-
gmx do_dssp -f md_noPBC.xtc -s md.tpr -o ss.xpm -tu ns -dt 1
But I am getting segmentation fault error.
Reading file md.tpr, VERSION 2020-UNCHECKED (single precision)
Reading file md.tpr, VERSION 2020-UNCHECKED (single precision)
Not all residues were recognized (489 from 40652), the result may be
inaccurate!
Group 0 ( System) has 128526 elements
Group 1 ( Protein) has 7893 elements
Group 2 ( Protein-H) has 3971 elements
Group 3 ( C-alpha) has 489 elements
Group 4 ( Backbone) has 1467 elements
Group 5 ( MainChain) has 1957 elements
Group 6 ( MainChain+Cb) has 2415 elements
Group 7 ( MainChain+H) has 2424 elements
Group 8 ( SideChain) has 5469 elements
Group 9 ( SideChain-H) has 2014 elements
Group 10 ( Prot-Masses) has 7893 elements
Group 11 ( non-Protein) has 120633 elements
Group 12 ( Other) has 173 elements
Group 13 ( G6P) has 27 elements
Group 14 ( NAP) has 73 elements
Group 15 ( NAS) has 73 elements
Group 16 ( NA) has 10 elements
Group 17 ( Water) has 120450 elements
Group 18 ( SOL) has 120450 elements
Group 19 ( non-Water) has 8076 elements
Group 20 ( Ion) has 10 elements
Group 21 ( G6P) has 27 elements
Group 22 ( NAP) has 73 elements
Group 23 ( NAS) has 73 elements
Group 24 ( NA) has 10 elements
Group 25 ( Water_and_ions) has 120460 elements
Select a group: 5
Selected 5: 'MainChain'
There are 489 residues in your selected group
dssp cmd='/usr/local/bin/dssp -i ddvbUtB6 2>/dev/null'
Reading frame 0 time 0.000
Back Off! I just backed up ddvbUtB6 to ./#ddvbUtB6.1#
Segmentation fault (core dumped)
How should I fix it. As my system is protein-ligand should I choose a group
having protein and ligand together for this analysis?
Any suggestions will really help.
Thanks.
Sadaf
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