About displacing single atom

Hello everyone,

It may be a trivial question but I’ll really appreciate if I can get a clue regarding this issue. Is there any way to apply lammps command: “displace_atoms” for any certain atom rather than a group of atoms. For some specific reason I need to translate a single atom. What is the best way to do that?

Thanks in advance
Rezwan

Rezwan,

I think you can declare the atom you want to translate as a separate group
and use displace_atoms command on it.

Freddie.

Rezwan,

I’m new to LAMMPS. It looks like you have to define a 3D region to be a group that encompasses only the atom you want to move. Then apply displace_atom to the group containing the atom. Looks like the atom will move the specified displacement in the cell not just the defined region. I guess one could sort all the atoms around the target atom to find the closest points and construct
a rectangular box around the target atom?

Hello everyone,

It may be a trivial question but I'll really appreciate if I can get a clue
regarding this issue. Is there any way to apply lammps command:
"displace_atoms" for any certain atom rather than a group of atoms. For some
specific reason I need to translate a single atom. What is the best way to
do that?

a group can consist of just one atom. where is the problem?

axel.

See the group command. There are various
ways to specify a group. If you know the
ID of the single atom, that's all you need.

Steve