3 papers
cs.DC2026
Malleable Molecular Dynamics Simulations with GROMACS and DMR
Petter SandÃ¥s, Sergio Iserte, Ãñigo Aréjula-AÃsa +2
Static resource allocations in high-performance computing (HPC) lead to inefficiencies for time-varying workloads, causing idle resources, queue delays, and higher node-hour costs.…
physics.flu-dyn2026
Cahn-Hilliard Phase Field modelling captures nanoscale contact line dynamics on high-friction surfaces
Michele Pellegrino, Parvathy K. Kannan, Gustav Amberg +3
Incorporating molecular-scale effects in the description of contact line motion is essential for accurately capturing all sources of energy dissipation in wetting dynamics. This ho…
physics.comp-ph2026
Enabling Biomolecular Simulations with Neural Network Potentials in GROMACS
Lukas Müllender, Berk Hess, Erik Lindahl
Neural network potentials (NNPs) are rapidly changing the landscape of state-of-the-art molecular dynamics (MD) simulations. To make full use of this development, the community nee…