This document is intended as a guide to the molecular dynamics functionality in CASTEP. It is not intended as an introduction to the molecular dynamics method. The reader is referred to the texts by Haile [4] and Allen and Tildesley [1] for such an introduction. For more advanced reading see the book by Frenkel and Schmidt [3]. Details specific to ab-inito MD can be found in the review article by Marx and Hutter [9] with particular reference to the plane wave pseudo-potential method. It is assumed that the reader has some experience in running MD codes, and has gained sufficient proficiency in running CASTEP for e.g. single-point total energy calculations.
This document will first outline the capabilities of the MD module and discuss the methods used. The steps involved in setting up an MD simulation will be illustrated with specific examples. An attempt has been made to use computationally cheap examples to allow the reader to reproduce the results in a reasonable time without access to expensive hardware, however all ab-initio MD simulations require patience!
Analysis of the MD output will also be considered with reference to the same examples. These will use a simple code which can be downloaded from these pages. Importing CASTEP output into freely available analysis and visualisation codes will be briefly covered.