Search code examples
pyiron

direct inclusion of lammps commands in PyIron

I want to impose reflecting BCs at the non-periodic direction of my simulation box. To this end I need to use fix wall/reflect

Is there any way for direct inclusion of this command in PyIron?

Best regards

Solution

  • wall/reflect is currently not natively supported by pyiron, but if you know the LAMMPS command, you can include it for example via:

    job.input.control['fix___fixname'] = 'all wall/reflect xlo EDGE xhi EDGE'

    (I took the first example on the LAMMPS page you shared). If your LAMMPS input is not too complicated, this pyiron should be able to place this command in the appropriate position.