[gmx-users] How to calculate angle between center of geometry of groups of atoms ?

[Monia Kamly]

Yes, thank you !! It worked

Le ven. 7 juin 2019 à 17:34, Mark Abraham <mark.j.abraham at gmail.com> a
écrit :

> Hi,
>
> gmx gangle is your friend
> http://manual.gromacs.org/documentation/current/onlinehelp/gmx-gangle.html
> ,
> probably along with
>
> http://manual.gromacs.org/documentation/current/onlinehelp/selections.html#selection-examples
> .
>
> Something like
>
> gmx gangle -g1 angle -group1 "cog of group 1 plus cog of group 2 plus cog
> of group 3" -n index.ndx -f traj.xtc
>
> is probably on the right track.
>
> Mark
>
>
>
> On Wed., 5 Jun. 2019, 15:46 Monia Kamly, <moniakamli95 at gmail.com> wrote:
>
> > Hello GROMACS users,
> >
> >
> > I would appreciate it if someone could help me with the following
> question.
> > Instead of calculationg the angle between three atoms , I'd like to
> > calculate an angle between the center of geometry of each of three groups
> > of atoms, I've looked at the options gmx angle and I didn't find one like
> > in gmx distance -select.
> > Any help is appreciated.
> >
> >
> > --
> > *Monia KAMLY*
> > --
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-- 
*Monia KAMLY,*

*Ingénieur en Chimie Analytique et Instrumentation,*
*Etudiante Master 2 Chimie, Spécialité, Agro-ressources Biomolécules et
Innovations*
*Faculté des Sciences et Techniques, Université de Limoges.*

*123 Avenue Albert Thomas, 87000 Limoges*
*Mobile: 06 99 78 86 29*
*Email: monia.kamly at etu.unilim.fr <amina.ben-chaaben at etu.unilim.fr>*