Mark Abraham

TL;DR: GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules, and provides a rich set of calculation types.

TL;DR: GROMACS as mentioned in this paper is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and multi-level parallelism targeting some of the largest supercomputers in the world.

TL;DR: GROMACS as discussed by the authors is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and multi-level parallelism targeting some of the largest supercomputers in the world.

TL;DR: This tool will stimulate future work to assess the impact of the quality of the PME approximation on simulation outcomes, particularly with regard to the trade‐off between cost and scientific reliability in biomolecular applications.

TL;DR: In this article, the authors present the heterogeneous parallelization and acceleration design of molecular dynamics implemented in the GROMACS codebase over the last decade, which involves a general cluster-based approach to pair lists and non-bonded pair interactions that utilizes both GPU and central processing unit (CPU) single instruction.