[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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