[gmx-users] dssp error

[Qinghua Liao]

Have a check the installation of DSSP,
did you set the variable DSSP for do_dssp?


All the best,
Qinghua


On 3/21/19 8:01 PM, Mario Andres Rodriguez Pineda wrote:
> gmx do_dssp -f cbd211_mdnopbc.xtc -s cbd211_md.tpr -o cbd211_ssp.xpm -tu ns
> -sc cbd211ssp.xvg -ver 2
>
> Program:     gmx do_dssp, version 2016.3
> Source file: src/gromacs/gmxana/gmx_do_dssp.cpp (line 668)
>
> Fatal error:
> Failed to execute command: Try specifying your dssp version with the -ver
> option.
>
>
> Em qui, 21 de mar de 2019 às 15:53, Qinghua Liao <scorpio.liao at gmail.com>
> escreveu:
>
>> Hello,
>>
>> Just follow the suggestion by adding "-ver 2" to your command.
>>
>>
>> All the best,
>> Qinghua
>>
>> On 3/21/19 7:50 PM, Mario Andres Rodriguez Pineda wrote:
>>> Good afternoon.
>>> I'm using Gromacs 2016 to do a dynamic simulation. I installed DSSP 2.0.4
>>> for secondary structure analysis. When i try to run it i used this
>> commad:
>>> gmx do_dssp -f prot_mdnopbc.xtc -s prot_md.tpr -o prot_ssp.xpm -tu ns -sc
>>> protssp.xvg
>>>
>>> but gromacs send me this error:
>>> Program:     gmx do_dssp, version 2016.3
>>> Source file: src/gromacs/gmxana/gmx_do_dssp.cpp (line 668)
>>>
>>> Fatal error:
>>> Failed to execute command: Try specifying your dssp version with the -ver
>>> option.
>>>
>>> Can you help me to fix this error?
>>> Thanks for your help
>>>
>>>
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>