[gmx-users] gmx do_dssp not work for gromacs 2020 or 2020.1

[Christian Blau]

Hi Yujie,


This sounds very much like something we should fix.

Can you file a bug report at https://redmine.gromacs.org/ where you can 
also upload the file that you are trying to run? Let me know if you have 
any trouble with uploading the report - I'm eager to know what happened.


Best,

Christian


On 2020-03-19 13:18, liuyujie714 wrote:
> >I am guessing the issue a bit from the brief title, let me know if
> >installing the external program required to run dssp as described below
> >is addressing the issue or if this is something that used to work in
> >GROMACS 2019 and suddenly stopped working, in which case I would need
> >quite a bit more information.
> >Dssp in gromacs relies on an external program to run which you can find
> >here: http://swift.cmbi.ru.nl/gv/dssp , just installing GROMACS does not
> >suffice.
>
> Thanks Christian!
> I post some information as following:
>   This "gmx do_dssp" tool of gmx2020 will report an error 
> "Segmentation fault" and no xpm and xvg file generated. I tesetd 2.0.4 
> and later version of dssp. The gmx2018 and gmx 2019 can work correctly.
>   Then I checked gmx_do_dssp.cpp code and found some parts of matrix 
> changed a lot, I think this code may have a problem.
>   Thanks
>   Yujie Liu
>
> 	
> liuyujie714
> liuyujie714 at gmail.com
>
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