Grazing Incidence X-ray Off-specular Scattering (GIXOS) from all-atom molecular dynamics simulations
The notebook provided here calculates the GIXOS profile from simulation for lipid monolayer systems to enable direct model-free comparison of experiments and simulations. The example directory contains an example electron density profile from MD simulations and the experimental GIXOS profile for the POPC-MC3 system is provided.
Refnx python package: https://refnx.readthedocs.io/en/latest/index.html
If you find the stuff here useful please cite the following:
Miriam Grava, Mohd Ibrahim, Akhil Sudarsan, Julio Pusterla, Julian Philipp, Joachim R ̈adler, Nadine Schweirz, Emanuel Schneck . “Combining molecular dynamics simulations and X-ray scattering techniques for the accurate treatment of protonation degree and packing of ionizable lipids in monolayers”. DOI: 10.1101/2023.08.10.552652 (https://doi.org/10.1101/2023.08.10.552652)