2 research outputs found
Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals eScience project
We use the example of a study of the compressibility anomaly in amorphous silica to illustrate how molecular-scale
simulations can be performed using grid computing. The potential for running many simulations within a single study
requires the use of new data management methods, which are discussed in this paper. The example of silica highlights the
advantages of the use of grid computing for studying subtle effects
Computational Grids for Mid-Sized Collaborative Projects : The eMinerals Experience
Grid computing has the potential to revolutionise how small groups of simulation scientists work together to tackle new science problems. In this paper we report how the eMinerals project has developed a small scale integrated compute and data grid infrastructure - the eMinerals minigrid - and developed generic job submission tools that exploit this infrastructure and which enable the science users to also access other grid systems