The 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.
Software
The software developed in our institute can be downloaded from github.com/cbc-univie free of charge.
Force field optimization
To facilitate force field parametrization, we have delevoped the following tools:
Excel-sheet to predict densities and refractive indices of ionic liquids: EXCEL-Sheet
Optimizing intramolecular potentials to reproduce IR spectraFFGenOpt
The 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.
