GROMODEX: Optimisation of GROMACS Performance through a Design of Experiment Approach
Marco Savioli, Paolo A. Calligari, Ugo Locatelli, Gianfranco Bocchinfuso
GROMODEX optimizes GROMACS MD simulations using a Design of Experiments approach, improving performance across different hardware and molecular systems.
bioRxiv · Oct 8, 2025 · PreprintBiophysics