/sim_and_scat

An open-source module to introduce simulation to users of neutron and X-ray scattering

Primary LanguageJupyter NotebookCreative Commons Attribution Share Alike 4.0 InternationalCC-BY-SA-4.0

The interaction between simulation and scattering

Andrew R. McCluskey,1,2 Adam R. Symington,1 J. F. Timothy B. Snow,2 James Grant,3 Benjamin J. Morgan,1 Stephen C. Parker,1 and Karen J. Edler1

1 Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK.
2 Diamond Light Source, Diamond House, Rutherford Appleton Laboratory, Harwell Oxford, OX11 0DE, UK.
3 Computing Services, University of Bath, Claverton Down, Bath, BA2 7AY, UK.

This is the repository for an open educational resource designed to introduce users of scattering and diffraction to molecular simulation. This is inspired by the popularity of molecular dynamics simulations as a tool to aid in the analysis of scattering experiments.

The resource can be found online at arm61.github.io/sim_and_scat/00_schedule.html.

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Acknowledgements

ARM is grateful to the University of Bath and Diamond Light Source for co-funding a studentship (Studentship Number STU0149). BJM acknowledges support from the Royal Society (Grant No. UF130329).