CECAM-UK Node Archive
19 Feb 2019









Flagship events 2018:

Dissipative particle dynamics: Where do we stand on predictive application?

The event was held 24 – 26 April 2018 at the Hartree Centre, Daresbury Laboratory, with the goal of furthering discussion between industry and academia on the current development and open challenges in dissipative particle dynamics. Five companies were present (BASF, IBM, Johnson Matthey, Procter and Gamble, Unilever). The event was part of E-CAM's program of scoping workshops in the framework of work package four.


Nano-structured soft matter: a synergy of approaches to amphiphilic and block copolymer systems.

The aim of the workshop, which lasted from 25 – 27 June, was to facilitate the interaction between research communities, bringing together experts in two research fields of soft matter physics, block co-polymers and lipid amphiphilic systems, so as to identify areas where cross-fertilisation of ideas was possible. The workshop attracted 40 leading experts from 11 countries. Both experimentalists and computational modellers were invited, enabling a better grasp at the experimental and theoretical similarities and differences between them. The workshop was co-sponsored by JSOL, a Japanese company specialising on computer software for soft materials.


Advanced CFD and turbulence modelling targeting HPC.

The school was held in Barcelona from 3 to 5 October 2018. It was this year organised as a joint CECAM-PRACE proposal, as a non-regular PRACE event. The training machines at UPC were used to prepare and postprocess two sets of simulations to be run overnight on MareNostrum IV (BSC), namely the turbulent flow in a tube bundle, and the flow in pump. 18 registered participants took part to the course. They were all from academia, with 10 of them being from institutions from Barcelona and its region. The remaining of the attendees were from the UK, France, Italy, and Mexico. A visit to MareNostrum IV, located in a former church was organised on the last day.

Many-body response functions in the QUESTAAL code.

The second Daresbury Questaal school, took place between 21 – 25 May 2018. With 29 participants, the focus for the school was the application of the all-electron, full-potential linearized-muffin-tin (LMTO) code Questaal to the calculation of response functions with many body perturbation theory and dynamical mean field theory.  The highlight of the school was providing a clear description of these methods alongside practical training in performing such advanced calculations for real material problems and experiments.  The school was co-sponsored by CCP9 and Psi-k.


CCP5 Summer School 2018.

The school, held at Lancaster University from 8-17 July, welcomed 70 students from the UK and overseas, and was aimed at newcomers to the science of molecular simulation with the majority of participants being early-career PhD students.  They were given a comprehensive introduction to the subject from lectures on a variety of elementary molecular simulation subjects, and practical workshop sessions where they were able to try some hands-on computational exercises. The last three days of the school were dedicated to more advanced methods of molecular simulations, in the fields of First Principles, Biomolecular Simulations and Mesoscale


Node events 2018:

Unifying Concepts in Glass Physics VII.

The meeting was held in Bristol from 11-15 June. The event drew over 120 participants from all corners of the globe. Peter Harrowell (Sydney) gave a well-attended public lecture, putting the field in context. Particular topics discussed included the Swap Monte Carlo algorithm of Ludovic Berthier (Montpellier) and co-workers which has gone some way to addressing the limits of computer simulation in addressing the glass transition challenge. The Swap algorithm was used by Mike Cates (Cambridge) and Matthieu Wyart (Lausanne) to challenge certain thermodynamic theories of the glass transition: given the concentration of experts at the conference, it was possible to make progress by lively discussion. The conference was very popular among its delegates, as was notable by the intensity of the poster sessions.


CCP9 Young Researchers 2018.

Local organizer: Yvette Hancock, University of York. The event was held 18-19 July 2018 at the Park Inn Hotel, York. With over 70 participants, the event figured both technical presentations and application talks from recently appointed Academic Staff. The key aims of the event were to: Facilitate the growth of the Young Researchers CCP9 community. Provide an introduction to the various research areas of CCP9. Offer networking opportunities to build support for research and onward career development. A poster session was held with the authors being given to present their work in a short pico-talk.

Forcefields: Status, challenges & vision

The workshop will be held at DL, January 28-29, 2019, in collaboration with CCP9, CCP5, UKCP, and MCC. The aim of this workshop is to bring together experts in classical, ab-initio simulations and experimentalists, to get an overview of the different methodologies used for potential generation and usage and to take stock of the current state of the art. There will be discussions of future development strategies in the field and collaborative ways of moving forward in partnership with our sponsoring communities.


CoSeC:   https://www.scd.stfc.ac.uk/Pages/CoSeC.aspx

CECAM nodes:   https://www.cecam.org/nodes.html

E-CAM:   https://www.e-cam2020.eu/

Contact: Petit, Leon (STFC,DL,SC)