water model

Dear lammps-users,

I search method to make water model, but I only find data of different structure of water which use read_data command. Is there any way to make water model by using lattice, region, and create_box command?
Thank you!

Miao-Chun Wang

Of course, but in that case it would be the crystalline form of water. You can define a small box with H and O atoms on the appropriate basis, then replicate it. Then you can equilibrate the structure to obtain the liquid or gas phases, depending on your procedure.


If you define a single water molecule in a “molecule” file (see
the molecule command), you can use the create_atoms command
with its molecule option to put one molecule per lattice site.
They will be randomly oriented.

Then use delete_atoms if the waters now overlap some big
molecule you were wanting to solvate.