BioExcel Whitepaper on Scientific Software Development (BioExcel-2 update)
This white paper presents the experience of the developers and recommendations for development of high-quality software engineering processes.
GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design
We assess costs and efficiency of state-of-the-art high-performance cloud computing [...]
Ten Simple Rules for making a software tool workflow-ready
There is little specific guidance for writing software intended to slot in as a tool within a workflow; or on converting an existing standalone research-quality software tool into a reusable, composable, well-behaved citizen within a larger workflow. In this paper we present 10 simple rules for how a software tool can be prepared for workflow use
Molecular Insights Into Binding and Activation of the Human KCNQ2 Channel by Retigabine
Voltage-gated potassium channels of the Kv7.x family are involved in [...]
What’s new in GROMACS 2022?
The recently released 2022 version of GROMACS comes with some [...]
Webinar: Improvements in the GROMACS heterogeneous parallelization (2022-04-05)
Szilard talks about the advances and improvements which enable the performance, flexibility and portability of GROMACS.
