Water droplet molecules move in random directions

LAMMPS LAMMPS Development
1

Dear LAMMPS users,

I have asked around and I’m still having this issue hence why I’d appreciate your help.

I’m having an issue where my water droplet doesn’t drop onto the surface; it instead has the molecules moving in random directions and I’m not sure why this is. I thought this could be due to the forces but after experimenting with different values this still occurs.

Attached are my files.
input.txt (2.7 KB)
spce.mol (618 Bytes)
anatase.data (5.1 MB)
I have the most up to date LAMMPS Version.

2

Yes, molecules are famous for that, it’s actually their signature move.

What force? I don’t see one in your input.

Thats not specific enough.

3

For the forces I mean the pair coefficients I have in place to bring the water droplet to interact with the titania.
My lammps version is the 2023 64-bit windows version.

4

Pair coefficients are absolutely not the parameters you want to mess with! These parameters are imposed by the force fields you choose. If you want to apply an extra force to the water to make it start from a specific region, LAMMPS has several fix commands that could work.

You should definitely take the time to follow some tutorials and read some of the classic MD books (like Frenkel’s). What you are trying to do is actually quite simple, but only if you have learned the basics of MD.

So really not the last version.