[gmx-users] g_angle periodic

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Nov 25 12:53:37 CET 2014


Hi Ayse,

Something like

awk '/^[#@;]/;/^[^#@;]/{print $1, $2%360}' dihedral.xvg

Cheers,

Tsjerk

On Tue, Nov 25, 2014 at 12:12 PM, ayşe K <akafali84 at hotmail.com> wrote:

> Dear Users,
> I compute dihedral angles using g_angle. I want to print dihedral angles
> 360 degrees with the option periodic. For this purpose I used comment below;
> g_angle -f traj.xtc -n angle.ndx -type dihedral -od dihedral.xvg -periodic
> but  dihedrals vary in the range of -180 to 180.
> How can I calculate dihedral angles from 0 to 360 degrees?
> Thanks in advance,
> Ayse.
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>



-- 
Tsjerk A. Wassenaar, Ph.D.


More information about the gromacs.org_gmx-users mailing list