GPU Accelerated for Faster GROMACS Simulation

GROMACS
is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. By leveraging the CUDA parallel processing architecture of NVIDIA GPUs, GPU acceleration is now a core part of GROMACS that works in combination with GROMACS’ domain decomposition and load balancing code, delivering performance up to 5x when compared to CPU-only processing.


GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. By leveraging the CUDA parallel processing architecture of NVIDIA GPUs, GPU acceleration is now a core part of GROMACS that works in combination with GROMACS’ domain decomposition and load balancing code, delivering performance up to 5X when compared to CPU-only processing.


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