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 3 quite powerful machines: Eros, which is a Dual Opteron System, and Deepblue a Dual-Core AMD 64 System and Taurus, a dual Quadcore Intel System. Furthermore, I am the administrator of the the Departmental Linux-Clusters (also Dual-Core AMD 64 and Intel Systems).

Obviously, I am installing the programs myself and I am getting quite good at this. We are mainly using GAUSSIAN03, GAMESS, cp2k, Orca, NWchem amongst others.

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last changed: 16.11.2010