Development of models and methods for the molecular simulation of large systems and molecules

Details Development of models and methods for the molecular simulation of large systems and molecules Development of models and methods for the molecular simulation of large systems and molecules

2010-05-23

arxiv.org/abs/1005.4202v1

Physics

Computational Physics

To appear in High Performance Computing in Science and Engineering '10, Transactions of the High Performance Computing Center

Scientific paper

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.

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