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