A Python package for calculating neutron and X-ray reflectivity profiles from molecular dynamics simulations.
md2reflect reads MD simulation trajectories, computes element-resolved
concentration profiles along the z-axis, and converts them to scattering
length density (SLD) profiles. Semi-infinite substrate and bulk layers
are added to the simulation data, interfacial roughness is applied, and
the expected reflectivity curve is calculated via the Abeles matrix
method.
Key capabilities:
Software to simulate and fit neutron and x-ray reflectometry and grazing-incidence small-angle scattering. The latter is computed as usual, using the distorted-wave Born approximation, hence the name. Users can set up arbitrary multilayer samples with interface roughness and embedded nanoparticles.