Creating Faster Molecular Dynamics Simulations with GROMACS 2020

Originally published at: https://developer.nvidia.com/blog/creating-faster-molecular-dynamics-simulations-with-gromacs-2020/

GROMACS logo GROMACS—one of the most widely used HPC applications— has received a major upgrade with the release of GROMACS 2020. The new version includes exciting new performance improvements resulting from a long-term collaboration between NVIDIA and the core GROMACS developers. As a simulation package for biomolecular systems, GROMACS evolves particles using the Newtonian equations…