[gmx-users] get dihedrals in 0 to 360 degrees instead of -180 to +180 degrees

[GAYATHRI S]

Thank you very much.
That was helpful.

Regards,
Gayathri S.



> Hi,
>
> I'm assuming you are measuring more than one dihedral (since you are using
> the -all option). So assuming  columns 2 to 5 correspond to the measured
> dihedrals:
>
> awk '{print $1,($2+180),($3+180),($4+180),($5+180)}' angaver.xvg > new_
> angaver.xvg
>
> This should do the trick.
>
> Regards,
>
>
> On 10 September 2015 at 08:47, GAYATHRI S <gayathri.s at iitb.ac.in> wrote:
>
>> Hello everyone,
>>
>> I simulated an NADH molecule. I want to check how each of the dihedral
>> angles changes during the simulation. To achieve the same, I used the
>> following command:
>>
>> $g_angle -f full.xtc -n dangle.ndx -ov -all -type dihedral
>>
>> I got the desired output.
>> However, the output shows angles ranging from -180 degrees to +180
>> degrees.
>> Is it possible to get the same output in 0 to 360 degrees format? If
>> yes,
>> what command should be used and in what syntax should it be used?
>>
>> Please suggest how to proceed.
>>
>> Thank you.
>>
>> Regards,
>> Gayathri.
>>
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>
>
>
> --
> Catarina A. Carvalheda
>
> PhD Student
> Computational Biology Division
> School of Life Sciences
> University of Dundee
> DD1 5EH, Dundee, Scotland, UK
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