This course gives an introduction to running Molecular Dynamics calculations on ARCHER using the NAMD and DL_POLY software packages.
A comprehensive introduction to MD theory is given, including force-fields, integration, and constant-temperature and constant-pressure ensembles. We will also cover more practical topics such as setting up a simulation and visualising the results, and using steered MD.
During the 3-day course there will be lots of hands-on sessions to enable participants to learn the practical aspects of running MD on ARCHER, as well as explore issues such as parallel performance and scaling.
On completion of this course students should be able to:
Details are subject to change, but start, end and break times will stay the same.