TY - JOUR
T1 - An introduction to classical molecular dynamics simulation for experimental scattering users
AU - Mccluskey, Andrew
AU - Grant, Robert
AU - Symington, Adam
AU - Snow, Tim
AU - Doutch, James
AU - Morgan, Benjamin
AU - Parker, Stephen
AU - Edler, Karen
PY - 2019/6/1
Y1 - 2019/6/1
N2 - Classical molecular dynamics simulations are a common component of multi-modal analyses of 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. This article describes 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 topics covered in this OER include classical atomistic modelling, parameterizing interatomic potentials, molecular dynamics simulations, typical sources of error and some of the approaches to using simulations in the analysis of scattering data.
AB - Classical molecular dynamics simulations are a common component of multi-modal analyses of 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. This article describes 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 topics covered in this OER include classical atomistic modelling, parameterizing interatomic potentials, molecular dynamics simulations, typical sources of error and some of the approaches to using simulations in the analysis of scattering data.
U2 - 10.5281/zenodo.2556826
DO - 10.5281/zenodo.2556826
M3 - Article
C2 - 31236095
SN - 0021-8898
VL - 52
SP - 665
EP - 668
JO - Journal of Applied Crystallography
JF - Journal of Applied Crystallography
IS - 3
ER -