Regensburg 2010 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 11: Poster: New Instruments and Methods

CPP 11.1: Poster

Montag, 22. März 2010, 16:30–18:00, Poster C

Versatile Object-oriented Toolkit for Coarse-graining Applications — Victor Rühle, •Christoph Junghans, Alexander Lukyanov, Kurt Kremer, and Denis Andrienko — Max-Planck-Institut für Polymerforschung, Ackermannweg 10, D-55128 Mainz, Germany

Coarse-graining is a systematic way of reducing the number of degrees of freedom representing a system of interest. Several coarse-graining techniques have so far been developed, such as iterative Boltzmann inversion, force-matching, and inverse Monte Carlo. However, there is no unified framework that implements these methods and allows their direct comparison. We present a versatile object-oriented toolkit for coarse-graining applications (VOTCA)[1] that implements these techniques and provides a flexible modular platform for the further development of coarse-graining techniques. All methods are illustrated and compared by coarse-graining the SPC/E water model, liquid methanol, liquid propane, and a single molecule of hexane.

[1] V. Rühle, C. Junghans, A. Lukyanov, K. Kremer, D. Andrienko, Versatile Object-oriented Toolkit for Coarse-graining Applications, J. Chem. Theo. Comp. doi: 10.1021/ct900369w (2009)