Classical molecular dynamics simulations are a common component of
multi-modal analyses from scattering measurements, such as small-angle
scattering and diffraction. Users of these experimental techniques often have
no formal training in the theory and practice of molecular dynamics simulation,
leading to the possibility of these simulations being treated as a "black box"
analysis technique. In this article, we describe an open educational resource
(OER) designed to introduce classical molecular dynamics to users of scattering
methods. This resource is available as a series of interactive web pages, which
can be easily accessed by students, and as an open source software repository,
which can be freely copied, modified, and redistributed by educators. The topic
covered in this OER includes classical atomistic modelling, parameterising
interatomic potentials, molecular dynamics simulations, typical sources of
error, and some of the approaches to using simulations in the analysis of
scattering data.Comment: Electronic Supplementary Information (ESI) available: All
analysis/plotting scripts and figure files, allowing for a fully
reproducible, and automated, analysis workflow for the work presented is
available at \url{https://github.com/arm61/sim_and_scat_paper} (DOI:
10.5281/zenodo.2556826) under a CC BY-SA 4.0 licens
