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

[Mark Abraham]

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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