Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals escience project
- Dove, M. T.
- Sullivan, L. A.
- Walker, A. M.
- Bruin, R. P.
- White, T. O. H.
- Trachenko, K.
- Murray-Rust, P.
- Todorov, I. T.
- Tyer, R. P.
- Couch, P. A.
- Kleese van Dam, K.
- Smith, W.
DOI Publisher
Informa UK LimitedAbstract
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
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