Gerald Löffler

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1 Motivation Our research in theoretical biophysics [6] recently required us to solve a variant of the Poisson equation, which is a linear elliptic partial differential equation (PDE) in 3D. Ultimately, we want to make our method available as a applet, so we decided to implement a PDE solver in Java. Another reason for using Java was its promise of easy,(More)
The essential goal of this work is the unified treatment of quantum mechanical and classical degrees of freedom in biomolecular simulation on all three levels: Theory, algorithms and implementation. In theory this is done within the framework of the Lagrangian model, which handles electronic coordinates and Cartesian nuclear coordinates in a consistent way.(More)
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