Queries regarding building LAMMPS code to validate QSD (Quasi static drag) technique

It is possible to move one atom (say, coordinates at 0.0, 0.0, 0.0) of the simulation box along (100) direction, till 0.1 Angstrom distance along x-direction (say, new coordinates after moving 0.1,0,0)? Then calculate the potential energy.
In order to compare the DFT results and empirical potential for radiation damage studies , I wish to try this concept in LAMMPS.

For displacing atoms instantaneously : displace_atoms
For displacing atoms progressively during a run : fix_move


1 Like

Thanks a lot!