GROMACS is a powerful simulation toolkit that enables one to run physically reasonable simulations at massive scale [? ]. Parallelizable across multiple CPUs and GPUs, GROMACS leverages computer hardware to maximum possible efficiency by offloading the non-bonded calculations onto the GPU, leaving the CPU to run the computationally cheaper bonded energetic terms . Also available open-source online (), GROMACS is compatible with a number of plugins that enable enhanced sampling of biomolecular simulations . Importantly, GROMACS has many physics-based checks that verify that a simulation is not entering a non-physical state, including checking for LINCS warnings to prevent numerical instability in the simulation between integration timesteps .