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The CECAM CALL for workshops and schools that will run from April 2019 to March 2020 is now open! The text for the call and information on how to submit a proposal can be found at https://www.cecam.org/submitting.html. Deadline for submissions is 16 July 2018.
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E-CAM is organising a one week (16-20 July 2018) Extended Software Development Workshop in Turin, Italy that will focus on intelligent high throughput computing (HTC) as a technique that crosses many domains within the molecular simulation community in general and the E-CAM community in particular. The workshop will be a hybrid learning/coding event targeted at scientists with particular problems to solve. There will be 3 days of tutorial content presenting 3 different task management frameworks and 2 days code development time with the framework developers to help you integrate them into your application. Read more
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Organizers:
Federica Agostini
Basile Curchod
Ari Paavo Seitsonen
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Organizers:
Ignacio Pagonabarraga
Burkhard Duenweg
Godehard Sutmann
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September 17-20, 2018
Organizers:
Carlo Pierleoni
Dario Alfè
David Ceperley
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By Dr. Hideki Kobayashi, Max Planck Institut für Polymerforschung
Abstract
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The ability to accurately determine and predict properties of newly developed polymer materials is highly important to researchers and industry, but at the same time represents a significant theoretical and computational challenge. We have developed a novel multiscale simulation method based on the hierarchical equilibration strategy, which significantly decreases the equilibrium properties calculation time while satisfying the thermodynamic consistency. A number of E-CAM modules was developed and implemented in the ESPResSo++ software package.
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Our E-CAM training portal is now online. The goals and expected impacts for our online training infrastructure are to: (i) collect the content captured at our Extended Software Development Workshops (ESDWs); (ii) generate online training modules for each ESDW; (iii) be a repository for the data associated to our events; (iv) build tutorials on programming best practices to develop software for extreme-scale hardware; (v) Associate with other groups and projects with similar training scope. The content of the training portal is freely available upon registration, but we also keep a selection of publicly available lectures accessible directly from the E-CAM website.
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The scientific reports from the following workshops of the project E-CAM running in (2017):
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- E-CAM Scoping Workshop: "From the Atom to the Material", 18-20 September 2017, University of Cambridge (UK)
- E-CAM State-of-the-Art Workshop WP4: "Meso and Multiscale Modelling", 29 May - 1 June 2017, University College Dublin (Ireland)
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Featured Software Modules
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Contacts can be an important tool for defining (meta)stable states in processes involving biomolecules. For example, an analysis of contacts can be particularly useful when defining bound states during a binding processes between proteins, DNA, and small molecules (such as potential drugs). The contacts analyzed by the contact_map package can be either intermolecular or intramolecular, and can be analyzed …
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The LocConQubit module implements the Local Control Theory, an algorithm for on-the-fly construction of a time-dependent potential that drives the evolution of a Hamiltonian towards one of its eigenstates. The algorithm is applicable to any Hamiltonian that is separable into a time-dependent and into a time-independent part, where the first part is directly incorporated into the algorithm, while the …
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A review of current algorithms for electronic structure calculations and an overview of the software modules to be developed within the Electronic Structure WP (WP2) of E-CAM.
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A review of current algorithms for the simulation of quantum dynamics and an overview of the software modules to be developed within the Quantum Dynamics WP (WP3) of E-CAM.
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Report on results of the initial porting and optimisation of 8 new E-CAM modules to massively parallel machines and their benchmarking and scaling on a variety of
architectures.
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This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 676531
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