118 citations · 118 across the 4 of their papers we have counts for
4 papers
Malleable Molecular Dynamics Simulations with GROMACS and DMR
Petter Sandås, Sergio Iserte, Íñigo Aréjula-Aísa +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.…
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…
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…
Accelerated weight histogram method for exploring free energy landscapes
Viveca Lindahl, Jack Lidmar, Berk Hess
Calculating free energies is an important and notoriously difficult task for molecular simulations. The rapid increase in computational power has made it possible to probe increasi…