[gmx-users] do_dssp version error

[Sarath Chandra]

dssp by default gets installed as mkdssp.

Do an export DSSP=path_to_mkdssp_executable

and it will worl

On 12 September 2016 at 18:01, Samith Rathnayake <samithzzz1 at gmail.com>
wrote:

> Dear all
>
> When i'm run the do_dssp command in the gromacs
>
> do_dssp -f ../run01/run01.trr -s ../run01/run01.tpr -sc scount.xvg -o
> ss.xpm -dt 10 -ver 2
>
> i got this error
>
> There are 455 residues in your selected group
> dssp cmd='/usr/local/bin/dssp -i dd5J9xcr -o ddPd7b8G > /dev/null 2>
> /dev/null'
> trn version: GMX_trn_file (single precision)
> Reading frame       0 time    0.000
> Back Off! I just backed up dd5J9xcr to ./#dd5J9xcr.1#
>
> -------------------------------------------------------
> Program do_dssp, VERSION 4.6.5
> Source code file: /home/samith/gromacs-4.6.5/src/tools/gmx_do_dssp.c,
> line:
> 669
>
> Fatal error:
> Failed to execute command: Try specifying your dssp version with the -ver
> option.
>
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
>
> thank you
>
> regards
> samith
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