Integration of scattering data into molecular dynamics via on-the-fly structure factor refinement

Molecular Dynamics (MD) simulations are widely used to achieve atomistic insights in materials. However, inaccuracies in the force fields and inadequate sampling of the phase space often limit their accuracy in reproducing real-world structural arrangements. The introduction of direct constraints from experimental data would enhance the usefulness of MD simulations as a tool to interpret those data, especially on complex materials such as ionic liquids. To bridge this gap, a method is being developed to incorporate scattering data (X-ray, neutron, or both) directly into the production phase of MD simulations.