GROMACS Release 2016.4

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 […]

F1000 Poster Award to BioExcel’s CWL Viewer at ISMB 1

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 […]

BioExcel Introductory Video

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.

The pmx Webserver: a Powerful Tool for Free Energy Calculations

BioExcel supports the development of pmx, a tool for researchers utilising free energy calculations. Free energy calculations are extremely common in life sciences research. In molecular dynamics simulations, such as investigating how mutations affect protein function, these calculations provide insight into stability and affinity changes. One important branch of free […]