GROMACS version: 2023.2
GROMACS modification: No
My main question is how you adjusted pressure inside a Nanotube or Meniscus.
I am working on a system of water in a nanotube (you can see it attached to this email), and I need to adjust the pressure and temperature of the water inside the nanotube. Later, I will have a different mixture of water, but for simplicity, I want only to consider water first. I cannot use isobaric or semi-isobaric barostats as the box has restrictions on moving in all directions. It looks like the “accelerate” approach was not a valid way to apply pressure, and it has been stopped. I tried to add a graphene sheet and reservoir space on the top of nanotube and pull the graphene sheet, but I could not make that work. So I was wondering if any one could provide me with some advice on how to adjust the pressure inside the meniscus or nanotube.
structure-gro.txt (1.7 MB)
test_cylander2.txt (3.9 MB)
tip4p2005.txt (1.3 KB)
topol_5000.top (229 Bytes)