Getting DSSP to run with GROMACS 4.5.5 on Red Hat Linux

4 Replies

Fixing GROMACS

There is a bug in the do_dssp command in GROMACS 4.5.5 that prevents the analysis of secondary structure using DSSP . Attempting to run do_dssp will result in a segmentation fault. The bug has been patched since 4.5.5, but this version has not been released (see this post on the GROMACS mailing list). To get the patched version, follow the instructions from this post.

git clone git://git.gromacs.org/gromacs.git
git checkout --track -b release-4-5-patches origin/release-4-5-patches

On our Red Hat Enterprise Linux cluster, I built the patched version of GROMACS and linked it against FFTW3. Here is the FFTW3 configure command that I used:

./configure --prefix=/apps/fftw3_shared_intel_openmpi --enable-float --enable-mpi --enable-openmp --enable-threads --enable-shared

I used the following command to configure GROMACS:

CPPFLAGS="-I/apps/fftw3_shared_intel_openmpi/include" LDFLAGS="-L/apps/fftw3_shared_intel_openmpi/lib" ./configure --enable-mpi --prefix=/apps/gromacs-4.5.5-patched-intel-openmpi-fftw3/

Note that we have adopted a convention of installing non-system software in the /apps directory instead of one of the conventional Linux directories. This allows us to keep our base RHEL system clean and stable.

DSSP

There are two versions of DSSP. GROMACS will only work with the old version of DSSP! Download the old version of DSSP from this site. I downloaded the Linux binary executable, and it worked fine on our system. You’ll have to change the file permissions to make it executable after you download it. Make sure you set the environment variable DSSP to point to the DSSP binary, as described in the do_dssp manual page.

4 thoughts on “Getting DSSP to run with GROMACS 4.5.5 on Red Hat Linux”

  1. Amine

    Thank you for this post

    i guess i have the same problem

    i’m using the ubuntu package of Gromacs v4.5.5,
    and dssp executable version 4.0.2 dssp-2.0.4-linux-amd64

    when i run the command:
    do_dssp -f traj_final.xtc -s PON1md1.tpr -sc scount.xvg -o ss.xpm -dt 10

    i get the follwing error:
    ——————————————————-
    Program do_dssp, VERSION 4.5.5
    Source code file: /build/buildd/gromacs-4.5.5/src/tools/do_dssp.c, line: 572

    Fatal error:
    Failed to execute command: /usr/local/bin/dssp -na ddFKdvmZ ddMpvdud > /dev/null 2> /dev/null
    For more information and tips for troubleshooting, please check the GROMACS
    website at http://www.gromacs.org/Documentation/Errors
    ——————————————————-

    Can you please help my fix this problem

    Thank you

    Reply ↓
  2. craig Post author

    Amine,
    Your error message looks a little different from the one I had. In my case, DSSP had a segmentation fault, while in your case, GROMACS seems to be unable to run DSSP. Is DSSP installed on your system in/usr/local/bin/dssp ?

    Once you solve that problem you will probably find the segmentation fault that I encountered. Then follow the steps described in this post to download and install the newest version of GROMACS.

    Craig

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