[ase-users] atoms.set_angles question

[Jens Jørgen Mortensen]

On 01/18/2018 03:39 AM, Andrew Rosen via ase-users wrote:
> *Of course, I mean atoms.set_angle (singular).
>
> On Wed, Jan 17, 2018 at 8:39 PM Andrew Rosen <rosen at u.northwestern.edu 
> <mailto:rosen at u.northwestern.edu>> wrote:
>
>     Hi ASE users,
>
>     Given three indices in an atoms object, is there a way to change
>     the angle between the three atoms by moving only one of the atoms?
>     I'm thinking something like the `fix` keyword in
>     atoms.set_distances but for atoms.set_angles. Maybe there's a
>     better way to go about this (I'm not the most geometrically inclined).
>

That's a good idea.  Unfortunately, there are many ways to do this:

* fix='first', 'third' or 'none'
* Use fix with a number like in set_distance()
* move='first', 'both' or 'third'
* ...

Any good ideas?

Jens Jørgen

>
>     Thanks for any suggestions,
>     Andrew
>
>
>
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