E-CAM Final Report
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3. Scoping workshop: Building the bridge between theories and software: SME as a boost for technology transfer in industrial simulative pipelines, 23 - 25 May 2018, Fondazione Instituto Italiano di Tecnologia (IIT), Genoa, Italy. Workshop report. 4. Scoping Workshop: Solubility prediction, 14 - 15 May 2018, CECAM-FR-RA, Ecole Normale Supérieure de Lyon, France. Workshop report. 5. Scoping workshop on Electrochemical energy storage: Theory meets industry, 12 - 14 June 2019, CECAM-FRMOSER, France. Workshop report. 6. Simulation of open systems in Chemistry, Pharma, Food Science and Immuno-diagnostics: Rare-event methods at constant chemical potentials including constant pH, 25 February, 2 March, 23 March and 25 March 2021. Workshop page.
Training During the lifetime of the project we organized five ESDWs in the area of Classical MD: • Inverse Molecular Design & Inference: building a Molecular Foundry, 4 - 8 2019, CECAM-IRL, Ireland. Workshop page. • Topics in Classical MD, 3 - 12 April 2019, CECAM-FR-RA, ENS Lyon, France. Workshop report. • Intelligent High Throughput Computing for Scientific Applications, 16 - 20 July 2018, CECAM-IT-SIMUL, Politécnico de Torino, Turin, Italy. Workshop report. • Classical Molecular Dynamics, 14 - 25 August 2017, CECAM-NL, Lorentz Centre, Leiden, The Netherlands. Workshop report. • Trajectory Sampling, 114 - 25 November 2016, CECAM-AT, Traunkirchen, Austria. Workshop report. Additionally, we held a joint PRACE/E-CAM Tutorial on Machine Learning and Simulations on the 10-13 March 2020. In January and February 2021 we organized a series of three webinars on High Throughput Computing with Dask and E-CAM’s HTC library Jobqueue-Features. Key lectures are available here.
Societal impact The societal benefits arising from the developments in WP1 are twofold. At the fundamental level, the tools will enable new discoveries and developments, for instance in material science and molecular medicine. This will be made possible by the scientific community using the sampling and analysis tools that are being developed. On an economic level, industry can benefit from software containing efficient and easy to use simulation and analysis tools to extract observables for applications including but not limited to: • Drug design • Diagnostics • Food/dairy industry • Genomics • Materials science Society can benefit from the methods developed and ultimately the software, which can make drug development cheaper, improve diagnostics &medicine, food quality, and help in the development of high-tech materials.
3.2 WP2, Electronic Structure E-CAM’s WP2 "Electronic Structure" focuses on the development of software that can help understand the behaviour of electrons systems, fundamental for evaluating and predicting the properties of physical systems of interest in condensed matter physics and quantum chemistry, which have a great range of applications e.g. in material science, biology and nano-medicine.