GROMACS version: 2022
Dear Gromacs users,
I am studying the diffusion of water in MFI zeolite. The simulation is done without any errors. However, When I want to calculate the diffusion coefficient of water using gmx msd
I see this message on the terminal screen:
there were 2136 inconsistent shifts. check your topology.
The Structure is periodic and I have applied PBC in three directions. I get a linear MSD and diffusion coefficient as output. However, my concern is that this diffusion coefficient is not reliable. What is the problem? Is there any consideration for such systems?
I also added periodic-molecule = yes
to the .mdp file. But still, the inconsistent shift exists.
Thanks for your help