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The exponential increase of known protein structures and the wealth of experimental data on biomolecular dynamics and function particularly in the single molecule field creates a rapidly growing demand for computer simulation studies at the atomic level. This informal and interdisciplinary meeting for physicists, chemists, and biologists using and/or developing computer simulation techniques for the […]
An AiiDA (Automated Interactive Infrastructure and Database for Computational Science) plugin migration workshop will be held at EPFL Lausanne, Switzerland, aiming at collecting about 20 participants. AiiDA is in the process of preparing the AiiDA code towards the 1.0 release, in which we have recently introduced python 2 + python 3 support (already available in […]
Workshop Description Classical molecular dynamics (MD) is a broad field, with many domains of expertise. Those specialist domains include topics like transition path sampling (which harvests many examples of a process in order to study it at a statistical level ), metadynamics (which runs a trajectory with modified dynamics that enhance sampling, and from which […]
Following the success of last year's edition, EOSC-hub Week is back in its 2nd installment which will take place on 10-12 April 2019 at the Vienna House Diplomat in Prague, Czech Republic. This year, EOSC-hub Week 2019 brings together both present and future service providers and users of the European Open Science Cloud (EOSC).
This workshop is organised by VI-HPS for the UK PRACE Training Centre to: - give an overview of the VI-HPS programming tools suite - explain the functionality of individual tools, and how to use them effectively - offer hands-on experience and expert assistance using the tools On completion participants should be familiar with common performance […]
One of the EXDCI-2 task will be organising a workshop on HPDA (in this context an abbreviation for HPC meets analytics, Big Data, AI, Machine-learning). The workshop offers: i) CoEs with experience to report on success stories, use cases (or problems); ii) CoEs who’ve not yet gather much experience to learn from others & from […]
The event will be a gathering of free energy calculation practitioners and method developers, both from academia and industry. In the spirit of similar previous workshops, we are interested in hearing about use cases, pitfalls and their solutions, as well as failures, and possible paths forward for improvement.
The website is operated as part of the CASTIEL 2 project. This project has received funding from the European High-Performance Computing Joint Undertaking (JU) under grant agreement No 101102047. The JU receives support from the European Union‘s Digital Europe Programme and Germany, Italy, Spain, France, Belgium, Austria, Estonia.
