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

[Catarina A. Carvalheda dos Santos]

Hi again,

Actually what I said is wrong.

The right way to do it is: awk '{print $1, ($2<0) ? $2+360 : $2}'

Sorry about that.



On 10 September 2015 at 12:07, GAYATHRI S <gayathri.s at iitb.ac.in> wrote:

> 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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> >>
> >> The University of Dundee is a registered Scottish Charity, No: SC015096
> >>
> >
> >
> >
> > --
> > Catarina A. Carvalheda
> >
> > PhD Student
> > Computational Biology Division
> > School of Life Sciences
> > University of Dundee
> > DD1 5EH, Dundee, Scotland, UK
> > --
> > Gromacs Users mailing list
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>
>
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>
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>



-- 
Catarina A. Carvalheda

PhD Student
Computational Biology Division
School of Life Sciences
University of Dundee
DD1 5EH, Dundee, Scotland, UK