GROMACS 2020 was released on January 1, 2020. Patch releases may have been made since then, please use the updated versions! Here are some highlights of what you can expect, along with more detail in the links below!

As always, we’ve got several useful performance improvements, with or without GPUs, all enabled and automated by default. In addition, several new features are available for running simulations. We are extremely interested in your feedback on how well the new release works on your simulations and hardware. The new features are:

  • Density-guided simulations allow “fitting” atoms into three-dimensional density maps.
  • Inclusion of gmxapi 0.1, an API and user interface for managing complex simulations, data flow, and pluggable molecular dynamics extension code.
  • New modular simulator that can be built from individual objects describing different calculations happening at each simulation step.
  • Parrinello-Rahman pressure coupling is now also available for the md-vv integrator.
  • Running almost the entire simulation step on a single CUDA compatible GPU for supported types of simulations, including coordinate update and constraint calculation.