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Computer Simulation


Computer simulations offer a great possibility to investigate the static and dynamic properties of polymers, glasses and proteins. The accessible length- and time-scales are ideal for a comparison with neutron scattering experiments. The atomic resolution of the simulations allows a direct comparison of the local dynamics (the incoherent scattering measures the self-motion of hydrogen atoms, the coherent scattering at high Q-values measures the local relaxation). The global chain dynamics of polymer systems can also be investigated and compared to experiments (e.g. using the neutron-spin-echo machine). Afterwards, the validity and limits of different models can be investigated using the simulations.

Processor32 x AMD Opteron Processor 2218
32 x XEON QC 2.93 GHz S1366
Memory16 GB
48 GB
SoftwareAtomistic: Accelrys Materials Studio 5.0
DISCOVER Molecular Simulation Program
System sizes (atomistic)Between 5000 and 25000 atoms
Simulation timesDepending on system size and cluster.
For 16000 atoms and a 100 ns simulation about one month computing time is necessary
Additional resourcesFor intensive simulation needs: access to the super-computers of the JSC.