<div>Hello Cp2K community,</div><div> I conduct molecular dynamics simulations to investigate the interactions between the Al2O3 and Fe2O3 metal oxide surfaces, which are infinite in the XY plane, using classical models in Gromacs. The periodic boundary conditions apply to all three directions: X, Y, and Z. Using the quantum chemistry technique, I want to analyze and compare the binding or complex energy of metal-oxide-polymer nanocomposites. Specifically, I will focus on the various monomer units of polymers and two metal-oxide surfaces. The typical monomer unit of polymers is composed of 100 atoms of carbon (C), nitrogen (N), oxygen (O), and hydrogen (H). In my QC samples, the surfaces of Al2O3 and Fe2O3 consist of around 500 atoms. My objective is to calculate the binding or complex energy by taking into account periodic boundary conditions in two or three dimensions. The questions are listed below: 1) Is the size of the whole systems consisting of around 600 atoms sufficient for performing periodic boundary condition (PBC) calculations on such systems? 2) Which basis sets and levels of quantum chemistry theory should I use for first estimates to get scientifically significant outcomes? 3) Could you recommend any tutorials or examples of Cp2K simulations that address solving comparable difficulties or modeling similar systems? Sincerely, Victor </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/911d727d-7f65-492c-88aa-bb6af14a8a94n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/911d727d-7f65-492c-88aa-bb6af14a8a94n%40googlegroups.com</a>.