[ase-users] LAMMPS run calculator fix command?

[-]

Hi, Spencer!

Currently LAMMPSrun is unable to use universal ASE constraints (
ase.constraints.*).  But you can specify any LAMMPS constraint via
calculator parametes. Look at the example
ase/test/lammpsrun/Pt_md_constraints_multistep.py
<https://gitlab.com/Mazay0/ase/blob/lammps-multistep/ase/test/lammpsrun/Pt_md_constraints_multistep.py>
It is in my fork for a while, but merge request !481 is allready pending
<https://gitlab.com/ase/ase/merge_requests/481>.
In particular, take look at this code:

params['group'] = ['lower_atoms id ' + ' '.join([str(i+1) for i, tag in
> enumerate(slab.get_tags()) if tag >= 4])]
> params['fix'] = ['freeze_lower_atoms lower_atoms setforce 0.0 0.0 0.0']
>
> Also look at LAMMPS fix documentation
<http://lammps.sandia.gov/doc/fix.html>  to understand the LAMMPS
philosophy of constraints.




On 10 October 2017 at 00:16, Spencer Hills via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Dear all,
>
> I am trying to fix atoms based on the region that they are in using ASE's
> LAMMPSrun calculator.
>
> With ase.constraints.FixAtoms passed to the constraints of the atoms
> object, I am trying to fix a region of atoms based on position. When I use
> this and LAMMPSrun calculator, the atoms will move.
>
> I looked into the documentation of LAMMPSrun calculator and did not see a
> way to pass the constraints to it. Does anyone know a way to do this?
>
> Thanks,
> Spencer Hills
>
>
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