[gmx-users] problem with do_dssp

[Mark Abraham]

Hi,

If you have a working dssp and the correct environment variable that points
at it, things should work. Chances are you aren't doing something you think
you are doing, but with the available information, we can't tell what.

Mark

On Wed, 13 Jan 2016 15:35 Chiara Bello <cbello01 at qub.ac.uk> wrote:

> Dear gromacs users,
>
> I am using gromacs 5.1.1 version and I have tried to perform secondary
> structure analysis using do_dssp, but I obtained a fatal error showing use
> -ver option . Even when I tried to use -ver 2 in the command line the same
> error appeared.
>
> I had this problem with both the 2.2.0 and 2.2.1 dssp versions. Note that
> in each cases I set an environment variable DSSP pointing to the dssp
> executable.
>
> Moreover I tried running dssp directly and it it run properly but I'd
> prefer to run it using gromacs to obtain the output in xpm format. How
> should I do?
>
> Regards,
>
> Chiara
>
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