Winter School on Hierarchical Methods for Dynamics in Complex Molecular Systems

Jülich will continue its successful series of winter schools. From March 05 to 09, 2012, more than 20 renowned scientists will present lectures on the topic “Hierarchical Methods for Dynamics in Complex Molecular Systems” at the rotunda of the Jülich Supercomputing Centre. This winter school will be supported by the Centre Européen de Calcul Atomique et Moléculaire (CECAM).

The school has a daily stratification pattern starting with dynamics within the realm of Materials Science with a focus on slow processes which nevertheless requires most detailed input at the level of electronic structure and interatomic potentials. In Biomolecular Science one challenge is the concurrent handling of an electronic structure based description of a “hot spot” within an enzyme with a computationally efficient treatment of the protein environment in terms of parameterized interactions. Accelerated sampling is a key issue whenever both slow and fast motion is relevant such as metadynamics, force probe molecular dynamics or nonequilibrium dynamics using fluctuation theorems. Finally, getting rid of atoms and molecules but still keeping a particle perspective is achieved by coarse-graining procedures. In Soft Matter and Life Science, the dynamics is often governed by the hydrodynamics of the solvent. A particular challenge is here to bridge the large length- and time-scale gap between the small solvent molecules and the embedded macro-molecules or macromolecular assemblies (polymers, colloids, vesicles, cells). Therefore, several mesoscale simulation approaches have been developed recently, which rely on a strong simplification of the microscopic dynamics with a simultaneous implementation of conservation laws on mass, momentum and energy. Here, Lattice Boltzmann, Dissipative Particle Dynamics and Multi-Particle Collision Dynamics are most prominent.

Last but not least most efficient implementations on current-day hardware is a must, which requires facing parallel computing issues or using GPUs when designing de novo software and porting well-established numerical codes or numerical methods like the multigrid method onto new architectures.

This winter school is suited for highly motivated PhD students and PostDocs. Applications for participation can be sent in until end of December 2011. Based on the required application documents about 50 participants will be selected by the organizers. Details about the school and the application process can be found at

www.fz-juelich.de/ias/jsc/events/wshd

• Johannes Grotendorst
Jülich Supercomputing Centre

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