Hi all
I was trying to study the influence of co2 on polymer coating. Iam treating the system as 2D periodic and i want to include long range electro static interactions through kspace_modify slab . In order to prevent the escape of co2 in +z direction, “iam using fix one way -z” on top portion of simulation box. since i have to use rigid co2 molecules, co2 is integrated by “fix rigid NVT”. but simulation is stopping after certain steps saying atom is missing(Bond atoms 823 825 missing on proc 0 at step 12796).
does this indicate both of these fixes cannot be used simultaneously?
What can be a better alternative for this .
Thank you