Anatomy of a grid-enabled molecular simulation study: the compressibility of amorphous silica

We report a case study in grid computing with associated data and metadata management in which we have used molecular dynamics to investigate the anomalous compressibility maximum in amorphous silica. The primary advantage of grid computing is that it enables such an investigation to be performed as a highly-detailed sweep through the relevant parameter (pressure in this case); this is advantageous when looking for derived quantities that show unusual behaviour. However, this brings with it certain data management challenges. In this paper we discuss how we have used grid computing with data and metadata management tools to obtain new insights into the behaviour of amorphous silica under pressure.