molecular modeling with lammps

Dear lammps users,

I am going to model an interaction between TiO2 and water molecules. I have a question about how can I add/insert water molecules on the top of TiO2 layer.

After reading lammps document, I have decided to apply fix deposition in order to add water molecules to the simulation. However, I have noticed that fix deposition add atoms one by one in a fixed period of the time. Please correct me, if I am wrong.

Best regards,


You can definitely do this, but if your goal is only to study the
interaction betweein TiO2 and water, why not just start with a LAMMPS
data file which contains all of the TiO2 and H2O molecules in an
initial conformation so that they are already in contact? (Such as
immersing a slab of TiO2 on both sides with a slab of water.) This
would be easier to implement than what you proposed.

Furthermore, if you add H2O molecules one at a time, then (during the
time before you fill the box) you will be studying a system that
effectively has several interfaces, the TiO2+Water interface, the
Water+Vacuum interface, and (possibly) the TiO2+Vacuum interface.

It's pretty easy to build a DATA file with the molecules in precise locations:
I can provide more suggestions if you want.