How to simulate a rigid surface with a certain temperature?

LAMMPS LAMMPS Beginners
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1

Hi,

I want to simulate a water droplet on a rigid surface at a specific temperature (300 K in this case), and I was wondering how to simulate a surface with imobilized atoms at a specific temperature because I read some papers in which the effect of a rigid surface temperature was investigated.

I tried to use the “fix spring/self” command for the surface atoms and the nvt ensemble for both water and the surface atoms, but it didn’t work because the surface atoms moved, so it destroyed the order of the surface crystal structure.

I would appreciate it if anyone could assist me.

2

What you are asking for cannot be done at the same time: In order to carry kinetic energy, atoms need to move.

If your surface atoms will not maintain the structure, then likely the force field is not suitable, or you have not considered possible reconstruction of the (free) surface (or both).

3

Thank you for your response,
Yes, you are right. I used an appropriate potential, but it turned out that I employed a real unit for a potential file with a metal unit! So that is why the structure was messed up.