Issue 46 | March 2021
Dear reader,

Catch up on the GROMACS 2022 updates in our latest blog, including the new CP2K interface, new pulling simulation abilities, and some performance improvements and hardware support. Our next webinar features Szilárd Páll as he talks about improvements in the GROMACS heterogeneous parallelization.

Michelle Mendonca
Digital Strategy Officer
heterogeneous parallelization with cpu and gpu on the left hand side

Webinar: Improvements in the GROMACS heterogeneous parallelization

Register for the webinar on 5 April to hear Szilárd Páll talk about improvements in GROMACS performance, flexibility and portability and how these advances can be applied in real-world simulations.
gmx_logo_blue copy 2

What’s new in GROMACS 2022?

The recently released 2022 version of GROMACS comes with some exciting new features and improvements. Perhaps the most exciting is the introduction of the CP2K-GROMACS interface. Read all about it in our latest blog.

8th Annual CCPBioSim Conference - Frontiers in Biomolecular Simulation

The CCPBioSim conference will showcase recent advances in biomolecular simulations to address important biological problems.
Cartoon representation, PDB IDs and cryo-EM map resolution of the selected 14 cryo-EM complexes. Each protein chain is highlighted by a unique color

Interface refinement of low- to medium-resolution Cryo-EM complexes using HADDOCK2.4

This paper presents a refinement approach based on HADDOCK2.4 to remove intermolecular clashes and optimize protein-protein interfaces.

HADDOCK workshop

Pázmány ITK and BioExcel invite participants to the hands-on HADDOCK training workshop from May 23-25 in Budapest, Hungary. Registration closes on 5 April.

Watch: What’s new in GROMACS 2022

Youtube thumbnail of GROMACS Webinar with play button
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