Pme 3dc PBC = xy error, liquid-vapour interface

User discussions
1

GROMACS version: 2018
GROMACS modification: No
Hi GROMACS users!

I’m trying to simulate a liquid-vapour (for water) interface. I have increase the size of simulation box along the z direction thrice compared to x and y; with vacuum above the slab of liquid. I used pme with ewald = 3dc and PBC = xy, which threw an error?
Will it work if we use PBC = xyz?
Can anybody suggest a way to overcome this or a better approach to simulate liquid-vapour interface?

Thank you

Athul

2

Hi Athul,

Maybe @pjohansson has some insight here, I now that he simulated liquid-vapour interfaces extensively.

3

Hello,

what error are you getting? ewald-geometry = 3dc and pbc = xy is good by itself, although note that it requires you to define walls at the z-edges of your system (nwall = 2).

If you could, please post the command and error.

Regards,
Petter

4

Hello,
Thanks @cblau and @pjohansson for your replies.
I understood the error; I didn’t set up walls at the z-edges hence got the error.
Once I did so, the simulation ran fine.

Thank you very much
Regards
Athul