Hello all,

I performed some simulation in Materials Studio (crosslinking of epoxy), and I need to convert the data to continue simulation in LAMMPS. Since I have employed PCFF as the forcefield, I used msi2lmp tool to create the data file for LAMMPS. but there is a problem with the conversion!

For performing the conversion, we should export the structure as *.car / *.mdf type. After running the simulation in LAMMPS, I faced a warning " Inconsistent image flag" which originate from the problem of unwrapping! when we export the structure as a car file, it saves the unwrap version of structure, which itself leads to the mentioned warning. Noted that I have a cell with epoxy on top and layers of graphene at the bottom and the cell should be nonperiodic in (z) or (x and z) directions

Now is there any solution to convert a warp version of structure? Is it possible to export the wrap version of the cell as car file?

Thank you very much.

Abolfazl