Previous talks at the SCCS Colloquium

Alex Hocks : Exploring Adaptive Resolution Simulation for Large Scale Systems with ls1-Mardyn

SCCS Colloquium |


Molecular Dynamics (MD) simulations approximate the movement over time of all atoms in a system of molecules. The computational effort of common approaches is proportional to the number of molecules. As the systems of interest grow in size or in simulation duration, computing resources become a limitation and must be used efficiently. The adaptive resolution scheme (AdResS) is a technique to reduce computational complexity by allowing the dynamic change of resolution during a simulation. In this thesis, we investigate a version of AdResS, in which molecular representations are gained by experimental measurements and not by RDF sampling. First, we discuss different weight functions. Then, we implement this AdResS variation in an existing MD-Platform ls1-Mardyn and perform different benchmarks to evaluate its accuracy and performance. We conclude that this method can achieve acceptable accuracy whilst providing a speedup when used with appropriate parameters.

Bachelor's thesis presentation. Alex is advised by Samuel Newcome, Amartya Das Sharma, Prof. Dr. Hans-Joachim Bungartz, and Prof. Dr. Philipp Neumann.