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 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 […]
FZ Jülich, a BioExcel partner, is using CPMD, a leading QM/MM software package, to understand more about how Parkinson’s disease develops. Parkinson’s disease (PD) is a devastating disorder, affecting a growing number of people worldwide, due to the overall aging of the human population. The disease is known for its […]
Do you want to join BioExcel as a researcher working with GROMACS? We have an open position right now. Deadline for application – June 16th. As part of this center, we seek a researcher who will work with development of algorithms, programs and computational techniques focused on molecular dynamics, in […]