Chemistry

We provide software and HPC hardware resources (including GPUs) for simulations in the fields of quantum chemistry and molecular dynamics. This includes both open source programs and some licensed ones, where we either can provide a license, or you have to bring your own license but can make use of optimized code on our compute clusters. We have particular experience with the open source code Gromacs and LAMMPS, and the commercial codes NAMD, VASP and TURBOMOLE. A more detailed list can be found in our documentation.

For protein simulations, we offer access to various protein folding algorithms on-cluster, as well as Protein-AI for smaller folding jobs in-browser.

Consulting and performance engineering services are also available in the development and optimization of in-house and open source codes.