Lennard Jones and lattice parameter

Dear lammps user,

My question is basic. I would like to set a simple LJ simulation using a specific lattice constant and bcc structure. I have the constant value in angström and I want to know where and how I must specify it in the input script.


The lattice command takes a lattice constant if
you are in real or metal units, i.e. in Angs.
If you are in LJ reduced units it takes a reduced
density, which is converted into a lattice constant

(see the lattice doc page).

When you then use the create_atoms command,

that lattice constant is used.




Jonathan SEVERIN <[email protected]> 17 ноября 2014 г. 17:53:27 написал: