Schedule Jun 05, 2012
Towards a Unified Framework for Coarse-graining Particle-based Simulations
Christoph Junghans (Los Alamos National Lab)

Different coarse-graining techniques for soft matter systems have been developed in recent years, however it is often very demanding to find the method most suitable for the problem studied. For this reason we began to develop the VOTCA toolkit to allow for easy comparison of different methods. We have incorporated 6 different techniques into the package and implemented a powerful and parallel analysis framework plus multiple simulation back-ends.\n

\nWe will discuss the specifics of the package by means of various studies, which have been performed with the toolkit and highlight problems we encountered along the way.

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