How to stabilize the water molecules?

Dear lammps users,

I’m a beginner in lammps, the current version I’m using is 16 Mar 2018.

Kindly ask for any suggestions.

Currently, I’m trying to simulate a water droplet on a surface and look for water contact angle. But my water molecules always floating around.

Here are my input and data files: (3.6 MB)
step6_addwater.inp (642 Bytes)
step7_minimize.inp (463 Bytes)
step8_final.inp (709 Bytes)

Also from my understanding, if I want to add another element ion into the system, I have to provide different coefficients corresponding to the styles I selected in the input files. Can you share examples or links or papers that I can find or calculate those coefficients?


At 300K you have significant evaporation. You can easily observe this with a macroscopic experiment: spill some water drops somewhere. They will shrink and then vanish through evaporation. Now in your simulation, you have a much smaller drop and this is in a vacuum on top of it. If you want to avoid evaporation, you have to simulate at a much lower temperature.