HardwareThe department is equipped with PC based workstations with high end graphic cards and dual monitors for each staff member. We have available two small compute clusters (ca. 64 cores on each of them) and >200 TB storage on highly redundant RAID systems. One of the clusters was just re-built/modernized, and is equipped with NVIDIA GPUs. In addition, we have several dedicated compute machines for specific tasks, such as machines with 16 physical cores and large amount of memory that are particularly suited for quantum chemistry calculations.
Although these facilities are complemented by external resources such as the Vienna Scientific Cluster (VSC), the department's facilities are essential. All simulation data generated in-house or on external machines are stored and analysed at our local clusters.
- Molecular dynamics package CHARMM
- Force field conversion tool ForConX
- Prediction of densities and refractive indices of ionic liquids: EXCEL-Sheet
- Quantum-mechanical calculation of atomic polarizabilities
- Prediction of atomic polarizabilities and partial charges for CGENFF based force fields.