Chemistry

CSC supports computational chemistry and related sciences in many ways. We provide a large selection of preinstalled software on our supercomputers, with detailed instructions on how to run them efficiently on each of our platforms. CSC chemistry specialists are also happy to support you directly via our Service Desk.

Large selection of preinstalled chemistry software

CSC maintains a representative portfolio of preinstalled chemistry software on our platforms. This way, you can concentrate on science instead of software environment administration. This includes also some commercial software, meaning that you do not necessarily have to pay for expensive software licenses yourselves.

We try to make our software environment as easy to use as possible by providing comprehensive documentation and instructions on how to run different applications on our platforms efficiently. We recommend familiarizing yourself with our user guides in Docs CSC to learn how to get the most out of our platforms.

Which platform to use?

The computational requirements of chemistry use cases may vary significantly depending on the used method.

For memory- and disk-intensive methods we recommend the Puhti supercomputer, which is equipped with huge memory nodes and fast temporary disk space.
- Example: Wave-function based methods
Puhti is also suitable for small (serial) and medium-sized parallel jobs.
- Example: Virtual screening (docking)
Chemistry jobs that have moderate memory needs, but may make use of hundreds to thousands of CPU cores, are best suited for the Mahti supercomputer.
- Example: Density functional theory
Simulations that may make use of GPUs should ideally be run on LUMI, as it has vastly more GPU resources available than Puhti and Mahti combined. However, LUMI is also highly suitable for large CPU jobs.
- Example: Molecular dynamics
We recommend using Allas object storage service for storing and sharing data during your research project.

Specialist support

We have specialists with a researcher background in computational chemistry and long experience in using high-performance computing. Besides technical troubleshooting, we are happy to guide you in selecting optimal resources and methods for your research project and implementing your workflows efficiently on our platforms. Do not hesitate to contact us via CSC Service Desk!

Training and materials

Attending courses and workshops organized by CSC is a great way to level up your skills! We organize both domain-specific training events, as well as general courses on high-performance computing, research data management, and more. See the following blogs about some of our regularly offered trainings:

Visit our training calendar and register for upcoming courses!