Has anyone used LAMMPS to check interactions of epoxy polymer with 110 surface plane of Fe2O3 ? It has been computed by materials studio software but can we do from LAMMPS also?
Whether you can do a simulation with LAMMPS does not depend on the materials and geometry you want to simulate but on the potentials and the corresponding parameters. If the same potentials are available in LAMMPS (most are) and you have the necessary parameters for them (i.e. they need to be published and not proprietary) then you can simulate any system in LAMMPS that you can simulate in materials studio (or other simulation software).
Thanks a lot for your valuable information. Can you plz suggest how the pdb file can be converted to lammps data file?
If you have a PDB format file, you only have part of the information (and no force field parameters).
There are tools that can convert/translate geometries listed here https://lammps.org/prepost.html
but that will only take you so far. The missing information also needs to be generated or entered. No tool can do that fully automatically.
Can you also suggest, how to create a Fe2O3 (110) slab in the lammps?
thanks a lot for the information provided