Filling a box full of voids

Dear all,

Dear prof. Axel,
I have a box full of voids. How can I fill the blanks with atoms?


dumpequilibration.lammpstrj (373 KB)

Within LAMMPS you could fill the entire box with new
atoms at the density you want them in the voids, using
create_atoms and a suitable defined lattice. Then use
delete_atoms to delete atoms you just created which are
closer than some cutoff distance to the original
non-void atoms.

If that doesn’t do what you want, then try looking
at some external tools like PackMol to see if
they can add atoms to arbitrary voids. See the
PrePost webpage on the LAMMPS website for
tools like that.


Great, thanks!