[ase-users] atoms.set_angles question

[Andrew Rosen]

Upon further inspection, I *think *this is what the `mask` keyword does.
It's also my understanding that by default (i.e. if `mask` is not set) that
the third atom in the function call is the only one to move. I was just
confused at first because I didn't check out the set_dihedral() function,
and I was expecting a keyword that operated in the same way as
set_distance().

On Mon, Jan 22, 2018 at 4:07 AM Jens Jørgen Mortensen <jjmo at dtu.dk> wrote:

> 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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>
>
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