Hi GROMACS users, The official release of GROMACS 2016.4 is available! This release fixes several issues found since 2016.3, including disabling the broken support for automatic PME tuning in mdrun for group-scheme simulations, and various other fixes. It also implements production-ready support for CUDA 9 + Volta generation GPUs, along with other portability enhancements. It incorporates all […]
BioExcel was well represented at the ISMB/ECCB 2017 conference – perhaps you picked up one of our t-shirts? One surprise was that our Common Workflow Language Viewer poster (doi:10.7490/f1000research.1114375.1) won a F1000 Poster Award! The poster presents the CWL Viewer, a web rendering of portable workflow executions defined in the […]
We completed the production of our new introductory video “Presenting BioExcel: A central hub for biomolecular modelling and simulations “! Learn about our center in just a few minutes! Kudos to Apostolos Vasileiadis from Third Pända Film for the great production! Check out his work Facebook, Twitter, Instagram and Vimeo.
BioExcel partners at the Institute for Research in Biomedicine IRB in Barcelona unravel the mechanisms for enzyme regulation by using advanced techniques for enhanced sampling and free energy calculations. When one is managing a large-scale operation in which any misstep can lead to a catastrophe, it is only natural that […]
The first project releases of the supported codes are out! You can find all the packages here: http://bioexcel.eu/software/code-repositories. All BioExcel-supported new modules are offered under a suitable free open-source license: Lesser GNU General Public License, versions 2.1 (GROMACS and CPMD QM/MM), version 3 (pmx) and either the Apache 2.0 or […]
COMPSs programming model is one of the workflow managers that are being developed and provided to the communities by BioExcel CoE. It powers GUIDANCE, a pipeline for large scale genetic studies, by parallelizing it at task level and enabling it to run in distributed computing platforms. The computational needs around […]