E-CAM program of events 2018 is out

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Check out our program of events for this year, running from April 2018 to February 2019:

E-CAM Events 2018

See the workshop details to learn how to apply. E-CAM events are part of the annual CECAM flagship program, and are hosted at the different CECAM Nodes locations.

E-CAM runs three types of events every year:

  • Scoping workshops (SCOWs)
  • State-of-the-art workshop (SAWs)
  • Extended Software Development Workshops (ESDWs)

For their definition see here. If you require any further information contact us at info@e-cam2020.eu

 

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New article is out: “Force Field Parametrization of Metal Ions from Statistical Learning Techniques”

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This paper from E-CAM partners working in Scuola Normale Superiore (Pisa, Italy) describes a novel statistical procedure, developed to optimize the parameters of non-bonded force fields of metal ions in soft matter. The paper is open access and can be downloaded directly from ACS’s page at http://pubs.acs.org/doi/10.1021/acs.jctc.7b00779.

This work was performed in the context of the E-CAM pilot project on Quantum Mechanical Parameterisation of Metal Ions in Proteins, which is a collaboration with BiKi Technologies. The list of software modules associated to the pilot project (and this publication) can be found here.

Article

Title: Force Field Parametrization of Metal Ions from Statistical Learning Techniques

Authors: Francesco Fracchia, Gianluca Del Frate, Giordano Mancini, Walter Rocchia, and Vincenzo Barone

Abstract: A novel statistical procedure has been developed to optimize the parameters of non-bonded force fields of metal ions in soft matter. The criterion for the optimization is the minimization of the deviations from ab initio forces and energies calculated for model systems. The method exploits the combination of the linear ridge regression and the cross-validation techniques with the di˙erential evolution algorithm. Wide freedom in the choice of the functional form of the force fields is allowed since both linear and non-linear parameters can be optimized. In order to maximize the information content of the data employed in the fitting procedure, the composition of the training set is entrusted to a combinatorial optimization algorithm which maximizes the dissimilarity of the included instances. The methodology has been validated using the force field parametrization of five metal ions (Zn2+, Ni2+, Mg2+, Ca2+, and Na+) in water as test cases.

 

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New E-CAM modules based on DL_MESO_DPD

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The software

DL_MESO_DPD, is the Dissipative Particle Dynamics (DPD) code from the mesoscopic simulation package DL_MESO[1], developed by Dr. Michael Seaton at Daresbury Laboratory (UK). This open source code is available from Science and Technology Facilities Council (STFC) under both academic (free) and commercial (paid) licenses.

Continue reading…

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AI Quantum Breakthrough: ANAKIN-ME Webinar

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The development of a new methodology, known as Accurate NeurAl networK engINe for Molecular Energies (ANAKIN-ME, or ANI for short), is able, it is claimed,  to describe the forces in molecules as accurately as density functional theory (DFT), but hundreds of thousands of times faster. This combination of speed and accuracy could allow researchers to tackle problems that were previously impossible, leading to breakthroughs in the arenas of drug discovery and materials science.  Details of the method by J. S. Smith  O. Isayev   and  A. E. Roitberg built on earlier work of Michele Parrinello are available in a 2017 publication entitled “ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost” arXiv:1610.08935v4 .

The methodology  has been ported to NVIDIA, and will be the subject of a  webinar hosted by NVIDIA, University of Florida, University of North Carolina, on 20 September 2017 from 10am-11am PST . Sign up for the webinar here.

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Webinars series: Best Practices for HPC Software Developers

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E-CAM strongly recommends software developers interested in HPC to attend the webinar series on Best Practices for HPC organized by the IDEAS project in collaboration with the DOE/ASCR computing facilities (ALCF, NERSC, and OLCF), and the Exascale Computing Project (ECP).

Information on the webinars programme available here.

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E-CAM in the organizing committee of CECAM workshop on Quantum Computing and HPC

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An event to bring together the quantum information and HPC communities to discuss their specific expertise and outline the bridges that will eventually identify: (1) the future role of quantum technologies in scientific fields where HPC is currently dominant; (2) the use of existing HPC platforms to demonstrate the potentialities of future quantum technologies to simulate materials and biological systems.

E-CAM WP leader Sara Bonella and the industrial partner from IBM, Ivano Tavernelli, are co-organizers of this event.

For more information on this workshops that will take place in ETH Zurich 22-24 August 2017 see here.

 

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Workshop for Industrial EsD users @ ISC17

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The ETP4HPC initiative is inviting the industrial HPC users to a attend a workshop in June 22, Frankfurt, to discuss their needs and expectations regarding the potential use of Extreme Scale Demonstrators’ (EsDs).

For more information on the workshop please visit the workshop webpage: http://www.etp4hpc.eu/en/industrial-use-of-esds-isc17.html

 

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E-CAM has a new front page

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Take a look at our new front page: check out our upcoming events; latest news; stories; learn more about some of our software developments; among many others interesting topics. We look forward to your visit!

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New newsletter is out

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In our fifth newsletter, we highlight the programme of events 2017, and present the profiles of the new Project Technical Manager, Ignacio Pagonabarraga, and the Project Coordinator, Ana Catarina Mendonça. We describe the nature of the E-CAM extended software development workshops and the outputs from these events in 2016, and present a report from the E-CAM second General Assembly. A summary of the deliverables due during period covered by the Newsletter is also presented. An opinion piece by Prof. David Ceperley poses the question “Does our simulation community need EXASCALE?”, and offers his perspective.

See the newsletter here.

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E-CAM article on the Psi-k Newsletter

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The Psi-k Newsletter of December 2016 presents articles on the European Centers of Excellence NOMAD, E-CAM and MaX, highlighting what they are developing and can offer to the community.

View article here.

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