Gromacs Piston simulation

User discussions
1

GROMACS version: 2022
GROMACS modification: Yes/No
Hi,
I am trying to do a pressure-driven water loading on a MOF membrane using a graphene piston, at 10 bar. I have noticed that not a single water molecule enters the membrane, which is unlikely, since there was some water loading present in the case when there was no piston at all. So, it must be some issue with the way I am setting up my simulation.

This is my mdp file: run.mdp (1.4 KB)

Kindly suggest what is incorrect here.

2

10 bar is a very small pressure (for water). I would not expect to see any effect.