Latest News

GROMACS 5.1.5 is out

The official release of GROMACS 5.1.5 is available! This release fixes a few code issues found since 5.1.4, in particular that PME tuning with the group scheme had been working incorrectly (and is now disabled). We encourage all users of the 5.1 series to update to 5.1.5. Please see the […]

Webinar: Hybrid Molecular Mechanics/Coarse-Grained approaches to model proteins with unknown 3D structure and low sequence identity: the case of G protein-coupled receptors (2017-12-14)

 BioExcel’s webinar series continue with a special discussion on multiple timescales in atomistic simulations and ways to address specific challenges in such models. Register Abstract Multiscale molecular dynamics approaches couple, in the same simulation, descriptions of the system at different resolutions. In particular, the so-called Molecular Mechanics/Coarse-Grained approach has […]

COMPSs 2.1 Release

The COMPSs software was updated to version 2.1 earlier this year. Dear colleagues, we are proud to announce the new release 2.1 of PyCOMPSs/COMPSs, codename Bougainvillea. This release updates PyCOMPSs/COMPSs with the following main features: New features: Runtime: – New annotations to simplify tasks that call external binaries – Integration […]

European HPC Handbook

At SC17, BioExcel was a featured project in the European HPC Handbook, produced by ETP4HPC. This is a professional publication details the HPC Technology and Applications Projects within the European HPC ecosystem. It was distributed at the ETP4HPC Supercomputing 2017 Birds-of-a-Feather Session in Denver in November 2017. The hand book is available in […]