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Updated: Jun 27, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
eScience for molecular-scale simulations and the eMinerals project
E K H Salje1, E Artacho, K F Austen
1Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK.
Abstract:
We review the work carried out within the eMinerals project to develop eScience solutions that facilitate a new generation of molecular-scale simulation work. Technological developments include integration of compute and data systems, developing of collaborative frameworks and new researcher-friendly tools for grid job submission, XML data representation, information delivery, metadata harvesting and metadata management. A number of diverse science applications will illustrate how these tools are being used for large parameter-sweep studies, an emerging type of study for which the integration of computing, data and collaboration is essential.
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