[gmx-users] do_dssp problem

Marianne Schulte Marianne.Schulte at uni-duesseldorf.de
Fri Oct 10 10:49:20 CEST 2014

Dear Mahboobeh,

did you try to specify your version? Maybe -ver 1.0 works.
Good luck!


On 10.10.14 09:39, Mahboobeh Eslami  <mahboobeh.eslami at yahoo.com> wrote:
> hi dear justini use gromacs4.6.5 for protein-ligand complex simulationi wasn to study second structure of my protein for 20ns simulation. i used DSSP . I copied dssp file in /local/usr/bin and use following commandschmod +x dssp./dsspwhen i use following command:do_dssp -f md.xtc -s md.tpr -o md-ss.xpmi get following error:Failed to execute command: Try specifying your dssp version with the -ver option.i searched mailing list of gromacs and i found many similar question (http://comments.gmane.org/gmane.science.biology.gromacs.user/50170) and 
> (https://www.mail-archive.com/gmx-users@gromacs.org/msg59888.html)
> your answer is that use old version of DSSP so i downloaded dssp old version.i copy old vesion of dssp (dsspcmbi) in /usr/local/bin and use following command "chmod +x dsspcmbi) and export path to bash (export DSSP=/usr/local/bin/dssp"
>  but i get following error:
> DSSP executable (/usr/local/bin/dssp) does not exist (use setenv DSSP)please help me.
> thanks.
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