Research Interests IV

Molecular Modelling

Over the last years I got interested in the use of modern Molecular Modelling programs in order to support the low temperatur NMR investigations we are conducting. As computers getting faster by the day, even larger systems can be now investigated without waiting for months for a result. Consequently, I learned Linux, a powerfull, Open Source Operating System (OS) and now I am in charge of several Linux-servers. I own 2 quite powerful machines: Deepblue a Quadcore Intel i7-4770 System and Taurus, a dual Quadcore Intel E5520 System. Furthermore, I am one of the administrators of the institutional Linux-Clusters with nearly 6500 cores.

Obviously, I am installing the programs myself so they are highly optimized for the hardware. We are mainly using GAMESS-US, cp2k, Orca, and to a lesser extend NWchem. For the software installation I am mainly using EasyBuild as it makes it easier to maintain a large and complex software stack, specially on the larger clusters I am working on.

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last changed: 1.1.2019