[gmx-users] Re: A problem with do_dssp command

[Justin Lemkul]

On 5/8/13 3:25 PM, zugunder wrote:
> OK, thanks a lot, got it.
>
> But suddenly I got an unexpected error executing do_dssp:
>
> Program g_do_dssp, VERSION 4.5.7
> Source code file: /builddir/build/BUILD/gromacs-4.5.7/src/tools/do_dssp.c,
> line: 572
>
> Fatal error:
> Failed to execute command: /usr/local/bin/dssp -na ddKypQH4 ddgk6w8G >
> /dev/null 2> /dev/null
>
> And it gives me a whole bunch of empty or very small files with irregular
> names (as those above).
>
> What could this be?
>

Is the DSSP executable actually located in /usr/local/bin/dssp?  If not, you 
need to set the DSSP environment variable to its actual location (please see the 
Gromacs website where all of this is described).

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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