Beyond the Cloud: Automated Molecular Simulations for Liquid Formulations on HPC
A webinar on Molecular Simulations for Liquid Formulations on high-performance computers will be organized by EuroCC National Competence Centre Sweden (ENCCS) and Compular on 24 September 2026.
Predicting density, viscosity, ionic conductivity, diffusivity, and transference number for a liquid formulation is a classical molecular dynamics problem. The method is established, but force field choice, charge scaling, box size, replica count, equilibration, and sampling length all decide whether a result is usable. That setup cost is what keeps simulation out of most experimental R&D workflows.
Compular Lab automates the chain, from a composition written the way it would appear in a lab notebook through to analyzed results. Until now it has run only on Compular's managed cloud. A new desktop client for macOS and Linux submits the same workflows to a Slurm cluster you control, including EuroHPC systems.
This session is a live demo workshop. After a short introduction to the method, we work through the full path on screen: installing the client, configuring a EuroHPC target, defining a formulation, submitting a bulk Molecular Dynamics simulation workflow with LAMMPS, and extracting transport properties from the trajectory.