GROMACS Best Practice Guide

• Suggested workflow for GROMACS simulations
  • Preparing the system
  • Preparing and solvating your simulation box
  • Running a simulation
  • Post-processing and analysis tools
  • Further resources

• Performance Cookbook
  • General guidance on running mdrun and strategy for getting good performance
  • General guidance for benchmarking
  • Getting good GROMACS performance on PRACE/EuroHPC machines
  • Acting on performance-related warnings found in md.log
  • GROMACS Reference Benchmarks Performance on PRACE/EuroHPC machines