An introduction to the procedures, techniques, problems and difficulties of computational nano-engineering and design. The reader is given the scientific background information step by step, for an easy reconstruction of the explanations. The focus is laid on the molecular dynamics method, which is well suited for explaining the topic to the reader with just a basic knowledge of physics. Results and conclusions of detailed nano-engineering studies are presented in an instructive style. In summary, the text is designed to put readers immediately in a position to take their first steps in the field of computational nano-engineering and design.