One month after the BioExcel/PDBe Hackathon, Diego, Panos and Brian share their insights about the event. Nowadays, structural biologist is synonym of user of the Protein Data Bank (PDB). However, using the PDB has conceptually changed in the last years. Rather than just downloading single PDB-formatted files at a time, the current […]
Abstract We introduce a computational toolset, named GROmaρs, to obtain and compare time-averaged density maps from molecular dynamics (MD) simulations. GROmaρs efficiently computes density maps, by fast multi-Gaussian spreading of atomic densities onto a 3-dimensional grid. It complements existing map-based tools by enabling spatial inspection of atomic average localization during […]
The official release of GROMACS 2018.4 is available! This release fixes several issues found since 2018.3. We encourage all users of the 2018 series to update to 2018.4. Please see the link to the release notes below for more details. You can find the code, documentation, release notes, and test […]
The new 2018 European HPC Handbook has been published by ETP4HPC and EXDCI2. With Europe establishing itself as a world-class HPC ecosystem, there has been a new wave of projects and centres of excellence(CoE) initiated to further enhance the capabilities of the ecosystem. The handbook features BioExcel as well as […]
The 2018 GROMACS workshop was held in Gottingen aimed at people willing to develop new tools for GROMACS, as well as at experienced users wanting to gain more in depth knowledge about the inner workings of the program. Christian Blau, member of the GROMACS development team writes about his experience at […]
BioExcel was present in the last bioinformatics event from the Network Tools and Applications in Biology (Nettab) workshop series: Building a FAIR Bioinformatics environment (22nd to 24th October). The event was held in the beautiful city of Genoa, the capital of the Italian region of Liguria. Known as “the city […]