GROMACS 2016 Developer Workshop

GROMACS is an open-source software package for molecular simulations, with special focus on offering high performance on a wide-variety of HPC platforms. The growing variety and heterogeneity of the hardware platforms that need to be supported requires changes in code design. Therefore, recent improvements of the C++ language and how to exploit them for code portability and maintainability are discussed in this workshop. Moreover, advanced user lessons assist with hardware purchases that optimally fit the intended application and the available budget and simulation setup for maximum performance on a given HPC system. Besides hardware variety, also the number of practically relevant molecular mechanics force fields and simulation methods is growing. Recently, GROMACS has been extended to allow incorporation of experimental data from spectroscopy, crystallography and cryo-electron microscopy. An important workshop aim is also an agreement on standardized file formats and data annotation (e.g., experimental conditions, units of measured quantities) for reproducible and transferable use of experimental data. GROMACS has grown to a large-scale collaborative open source software project, which adds challenges in human resource management to the technological challenges. Questions of code maintainability, long-term support of features, code review, coding style are openly discussed.