  The most important factor for quantitative results in molecular dynamics
simulation are well developed force fields and models. In the present work, the
development of new models and the usage of force fields from the literature in
large systems are presented. Both tasks lead to time consuming simulations that
require massively parallel high performance computing. In the present work, new
models for carbon dioxide and cyclohexanolare discussed and a new method for
the model development is introduced. Force fields and models for the simulation
of PNIPAAm hydrogel in pure water and sodium chloride solution are tested and
verified and applied to the simulation of nucleation processes.
