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

[Catarina A. Carvalheda dos Santos]

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