CCP5: The Computer Simulation of Condensed Phases

Lead Research Organisation: University of Bristol
Department Name: Chemistry

Abstract

CCP5 provides support for all UK scientists engaged in developing and exploiting increasingly powerful computer simulation methods for
condensed matter. These range from the atomistic - probing the atomic level behaviour of materials - to others that model properties
over orders of magnitude larger length scales - the mesoscale - and very long timescales. Understanding chemical and physical behaviour is essential to
finding new systems with improved performance.

CCP5 will maintain, support, develop and disseminate a set of state-of-the-art simulation codes used widely in academia both in the UK
and internationally, and in industry. The techniques include among others classic molecular dynamics, Monte Carlo, dissipative particle dynamics and Lattice Boltzmann methods and embedded quantum mechanics/molecular mechanics. We propose an ambitious plan of sustained support and development, all driven by user demand. We wish to add new features but also will implement greatly increased interoperability between different programs. This will be achieved by toolchains and workflows to allow more efficient and better assisted setups of models, simulation runs and the analysis of results as well as combined simulation modes.

CCP5 fosters the application of these codes to an increasingly wide range of interdisciplinary scientific problems, with a successful strategy of developing and disseminating new codes and methods for all classes of materials, so that many scientific areas benefit from CCP5 involvement. Applications in the grant period will include, but are not limited to, solid state materials, polymers, micelles, liquids, liquid mixtures, liquid crystals, surfaces, interfaces and films, homogeneous and heterogeneous catalysts, minerals and biosystems.

To maximise the impact of these methods, we propose to run conferences, workshops, training events aimed at the future specialist or the experimentalist wishing to apply the techniques to a particular problem. Several of these will be other CCP's. We shall sponsor collaborations between scientists and provide bursaries for students to work on short projects with industry or in Europe. With its wide scope and experience of many different techniques the CCP5 community is well placed to transfer knowledge and expertise across a wide range of disciplines

This application addresses the major international challenges of pushing atomistic modelling to much longer time- and lengthscales, by proposing a chain of software tools to link consistently first principles (quantum) and innovative coarse-grained and mesoscale methods, and thus providing accurate multiscale methods. UK modelling of these types is at the forefront of international research, but continued support for maintenance and development in this area is essential, if
the UK is to maintain its position in the light of intense international competition.

Planned Impact

CCP5 ensures active communication and dissemination of research in condensed matter simulation throughout the community, both academic and industrial, both UK and international. There are currently 4237 sofware licenses, of which 3564 are non-UK based.

The materials industry contributes £200 billion to the UK p.a.; 70% of technological innovations come directly from advances in materials - enabled and accelerated through simulation of condensed phases. Understanding condensed matter on atomic and coarse-grained levels offers key insights into many products and processes. The research field is still too specialised and dynamic to be fully embedded within industrail labs on a large scale and CCP5 plays a vital role in enabling this research to occur in industry by connecting UK academics and industry partners, and keeps industrial researchers in touch with the latest software and methodologies. Many internationally competitive companies, including Unilever, Johnson Matthey and BP, either use CCP5 codes directly, or collaborate with academic groups working in this area.

UK industry benefits as computer simulation is increasingly seen as a viable alternative to costly experimental screening and test-bedding, and in prediction of new improved materials for particular applications. In tough market environments, speed-to-market is critical, and product innovation is widely recognised as the key for success. CCP5 attacks head-on the technical challenge to develop predictive models that are simple and affordable yet with the potential to enable novel product design. Thus societal benefits will primarily be through subsequent development of new materials that are cheaper,
more environmentally friendly and biocompatible, and which enhance the well-being of those employed in the relevant
industries as well as those affected by environmental and medical impacts of materials in current use.

Many companies have links with academic groups working in this area who will also be able to deliver new ideas and fundamental understanding of a range of
materials of commercial value to UK industry, and the work of CCP5 will increase the number of and strengthen such links. Industry will also benefit from the trained personnel from the different research groups that make use of the extensive software and training supplied by CCP5.

For example, CCP5 software developments will feed into the UK Consortium on Mesoscale Engineering Sciences (UKCOMES), primarily focused on the development of the lattice Boltzmann method within DL_MESO for enhanced modelling and design capabilities in industry relevant scenarios - future droplet-based micro-fluidic systems, novel ink jet or laser printing, spray drying and micro-encapsulation. The dissipative particle dynamics component of DL_MESO is the cornerstone of a project between Unilever, Syngenta, Infineum and the Hartree Centre to improve product formulation. This work is also supported by IBM and Intel. DL_aKMC and DL_MONTE are being employed by NNL and AWE for the design of new nuclear fuels and materials.

Stunning visualisation of condensed matter, carried out with CCP5 software, provides an immediate route to insight that no mathematical equation can by itself. For example, a video of a simulation of radiation damage in a nuclear waste form showing the breakup of the host illustrates dramatically the problem of nuclear waste disposal, and is suitable for the general public and for pupils and students at all stages of education. We are proposing new outreach activities using movies of simulations to maximise impact for schools and the lay person who will be able to appreciate how atoms and molecules determine the function of so many of the materials they use and aid in their understanding of the key scientific issues that underlie the major societal challenges of the 21st century.

Organisations

Publications

10 25 50
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Anderson RL (2018) Micelle Formation in Alkyl Sulfate Surfactants Using Dissipative Particle Dynamics. in Journal of chemical theory and computation

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Archer A (2020) Multiple cascade radiation damage simulations of pyrochlore in Molecular Simulation

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Boateng HA (2015) Arbitrary order permanent Cartesian multipolar electrostatic interactions. in The Journal of chemical physics

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Brukhno Andrey V. (2018) DL_MONTE: A multipurpose code for Monte Carlo simulation in arXiv e-prints

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Diver A (2020) Evolution of amorphous structure under irradiation: zircon case study. in Journal of physics. Condensed matter : an Institute of Physics journal

 
Description This grant funds a network, CCP5 (Collaborative Computational Project 5), which provides support for
all UK scientists engaged in developing and exploiting
computer simulation methods for condensed phase
systems. CCP5 currently has about 450 UK members;
including research active academic faculty staff in 34
different UK Universities as well as at least 17 other
UK industrial, charitable or government organisations,
excluding STFC. In many of the universities, the CCP5
member is the only person working in this field in that
particular University, and so the CCP5 network
activities are crucial in enabling these academics to be
part of a community with a critical mass. To achieve
this the major activities are (i) developing the
academic community of condensed phase modellers in
the UK, and then (ii) developing software for this
community to use. A distinctive feature of CCP5 is its
successful strategy of developing and disseminating
new codes and methods across all classes of materials,
which means that many scientific areas have
benefitted from ongoing CCP5 involvement. These include
solid state materials, polymers, micelles, liquids, liquid
mixtures, liquid crystals, surfaces and interfaces,
homogeneous and heterogeneous catalysts, minerals
and biosystems. This interdisciplinary approach, both
in terms of methodology and networking is such that
the community is able to transfer knowledge and
expertise. The primary tools that are used and
supported continue to be classical molecular
dynamics, Monte Carlo and energy minimisation
methods covering atomistic through to multi-
molecular systems. However, to address the major
scientific challenges increasing effort is being applied
to pushing atomistic modelling to much longer time-
and length-scales, and linking with first principles
(quantum), coarse-grained and mesoscale methods to
provide accurate multi-scale methods. The other
essential and continued requirements are for training,
nurturing collaborations, disseminating new
techniques, and fostering new solutions to
fundamental problems. This is especially important
for "early career researchers" and PhD students
working on condensed phases. A leading example of
the commitment to training is the world renowned
CCP5 Summer School, which is the flagship
international training school in molecular simulation
in which leading members of the community freely
give their time. In addition, the programme of
workshops, international visitors, and Annual
Meetings provide opportunities for collaborations
and developing new techniques and skills. This
research supports the maintenance of the following
simulation codes: i. DL_POLY (I Todorov) is a general
purpose molecular dynamics (MD) package and is a
major tool for the CCP5 community. ii. DL_MONTE (J
Purton) is a new general purpose Monte Carlo (MC)
package iii. DL_MESO (M Seaton) provides mesoscale
functionality and includes Dissipative particle dynamics (DPD) and Lattice Boltzmann equation (LBE) techniques, iv. DL_FIELD (CW Yong) is a software tool to facilitate use of other codes
particularly for biological systems, v. ChemShell (TW
Keal) is for bridging quantum (QM) and molecular
modelling (MM). DL_CGMAP is an additional tool
which provides DL_POLY with a set of "in-house"
utilities for coarse-graining and supplementary
analysis of trajectories generated by DL_POLY. New versions of several
of these packages have been released.

Specific activities in addition to the annual CCP5 Summer
School and the Annual General Meeting
include a wide range of training events, hack days and workshops. We have initiated new training
aimed specifically at experimentalists and industrialists.
We have also sponsored community-led workshops and student conferences across the UK.
We have awarded undergraduate student bursaries to work on summer projects with academic supervisors
together with labs in Europe, or with industry, or to produce teaching and outreach materials.
We sponsor visits to the UK by distinguished academics, e.,g, Todd (Swinbourne, Australia, September 2015), Pagonabarraga (Barcelona, Feb/Mar 2016).
Exploitation Route Further networking and outreach is planned.
i. Research Software, which
enables both academic and industrial researchers to
tackle new simulation based research projects
ii. Connecting the Community, allowing researchers to
share and develop ideas
iii. Training the Next Generation, by providing summer school and training workshops.
Sectors Aerospace, Defence and Marine,Chemicals,Education,Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology

URL http://www.ccp5.ac.uk/
 
Description "Shaping Europe's Digital Future - HPC for Extreme Scale Scientific and Industrial Applications" , 19th of April, 2018, Sofia (Bulgarian Presidency invite)
Geographic Reach Europe 
Policy Influence Type Influenced training of practitioners or researchers
 
Description 3rd Workshop on Sustainable Software for Science: Practice and Experiences (WSSSPE3), 28-29 September 2015, Boulder, Colorado, USA
Geographic Reach Multiple continents/international 
Policy Influence Type Influenced training of practitioners or researchers
Impact http://wssspe.researchcomputing.org.uk/
URL http://wssspe.researchcomputing.org.uk/
 
Description CECAM Electronic Structure Libraries
Geographic Reach Multiple continents/international 
Policy Influence Type Membership of a guideline committee
Impact The evolutionary pressure on electronic structure software development is greatly increasing, due to the emergence of new paradigms, new kinds of users, new processes, and new tools. Electronic structure software complexity is consequently also increasing, requiring a larger effort on code maintenance. Developers of large electronic structure codes are trying to relieve some complexity by transitioning standardized algorithms into separate libraries [BigDFT-PSolver, ELPA, ELSI, LibXC, LibGridXC, etc.]. This paradigm shift requires library developers to have a hybrid developer profile where the scientific and computational skill set becomes equally important. These topics have been extensively and publicly discussed between developers of various projects including ABINIT, ASE, ATK, BigDFT, CASTEP, FHI-aims, GPAW, Octopus, Quantum Espresso, SIESTA, and SPR-KKR. High-quality standardized libraries are not only a highly challenging effort lying at the hands of the library developers, they also open possibilities for codes to take advantage of a standard way to access commonly used algorithms. Integration of these libraries, however, requires a significant initial effort that is often sacrificed for new developments that often not even reach the mainstream branch of the code. Additionally, there are multiple challenges in adopting new libraries which have their roots in a variety of issues: installation, data structures, physical units and parallelism - all of which are code-dependent. On the other hand, adoption of common libraries ensures the immediate propagation of improvements within the respective library's field of research and ensures codes are up-to-date with much less effort [LibXC]. Indeed, well-established libraries can have a huge impact on multiple scientific communities at once [PETSc]. In the Electronic Structure community, two issues are emerging. Libraries are being developed [esl, esl-gitlab] but require an ongoing commitment from the community with respect to sharing the maintenance and development effort. Secondly, existing codes will benefit from libraries by adopting their use. Both issues are mainly governed by the exposure of the libraries and the availability of library core developers, which are typically researchers pressured by publication deliverables and fund-raising burdens. They are thus not able to commit a large fraction of their time to software development. An effort to allow code developers to make use of, and develop, shared components is needed. This requires an efficient coordination between various elements: - A common and consistent code development infrastructure/education in terms of compilation, installation, testing and documentation. - How to use and integrate already published libraries into existing projects. - Creating long-lasting synergies between developers to reach a "critical mass" of component contributors. - Relevant quality metrics ("TRLs" and "SRLs"), to provide businesses with useful information . This is what the Electronic Structure Library (ESL)[esl, esl-gitlab] has been doing since 2014, with a wiki, a data-exchange standard, refactoring code of global interest into integrated modules, and regularly organizing workshops, within a wider movement lead by the European eXtreme Data and Computing Initiative [exdci]. Elected into the currating team, the direction setting committee of the CECAM libraries initiative
URL https://esl.cecam.org/Main_Page
 
Description CW12 leading to RSE
Geographic Reach Europe 
Policy Influence Type Influenced training of practitioners or researchers
Impact The EPSRC's SSI organises collaborative workshops (CW). In 2012 we published a paper and the an blog that has led to the formation of the UK RSE Association and emergence of RSE groups in the UK and USA, as well as improving an defining best software practices in academia. EPSRC has also acted upon this and announce RSE fellowships.
URL https://www.software.ac.uk/blog/2016-10-06-work-scientific-software-engineers-recognised-academia
 
Description EMMC "Translation Workshop", Covent Garden building, Brussels, 21 September 2017
Geographic Reach Europe 
Policy Influence Type Participation in a advisory committee
 
Description EPSRC Software Strategy Workshop October 2016 London
Geographic Reach National 
Policy Influence Type Participation in a national consultation
Impact EPSRC Software Sustainability and Best Practices Workshop
 
Description First RSE Conference - 15-16 September 2016 @ Manchester
Geographic Reach Multiple continents/international 
Policy Influence Type Membership of a guideline committee
Impact I was elected at the first voted for UK RSE Executive Committee to advise on its own future and work towards the recognition and professionalisation of software development work within research environments; as UK and USA academia and other research institutions, as well as advise and influence EPSRC and NSFon these needs, the path to and implications when addressing them.
URL https://ukrse.github.io/conf2016
 
Description NSF-SI2 Software Institute Conceptualization for Molecular Simulation, Houston, USA, 22 January 2015
Geographic Reach North America 
Policy Influence Type Participation in a advisory committee
Impact NSF-SI2 Software Institute Conceptualization for Molecular Simulation initiative
 
Description Participation in advisory group on Materials Simulation, Argonne National Lab, Chicago
Geographic Reach North America 
Policy Influence Type Participation in a advisory committee
 
Description Accelerating molecular dynamics simulations and characterization of local environments in material science
Amount £30,000 (GBP)
Organisation Science and Technologies Facilities Council (STFC) 
Sector Public
Country United Kingdom
Start 04/2019 
End 03/2020
 
Description CECAM CCP5 Summer School 2019
Amount € 10,000 (EUR)
Organisation European Centre of Atomic and Molecular Computation (CECAM) 
Sector Charity/Non Profit
Country Switzerland
Start 07/2019 
End 07/2019
 
Description CECAM sponsorship for CCP5 summerschool
Amount € 14,000 (EUR)
Organisation European Centre of Atomic and Molecular Computation (CECAM) 
Sector Charity/Non Profit
Country Switzerland
Start 07/2018 
End 07/2018
 
Description CECAM sponsorship for CCP5 summerschool 2015
Amount £14,260 (GBP)
Organisation European Centre of Atomic and Molecular Computation (CECAM) 
Sector Charity/Non Profit
Country Switzerland
Start 07/2015 
End 07/2015
 
Description CECAM sponsorship for CCP5 summerschool 2016
Amount £16,807 (GBP)
Organisation European Centre of Atomic and Molecular Computation (CECAM) 
Sector Charity/Non Profit
Country Switzerland
Start 07/2016 
End 07/2016
 
Description CECAM sponsorship for CCP5 summerschool 2017
Amount € 18,000 (EUR)
Organisation European Centre of Atomic and Molecular Computation (CECAM) 
Sector Charity/Non Profit
Country Switzerland
Start 07/2017 
End 07/2017
 
Description DL_POLY software developments
Amount £45,600 (GBP)
Organisation Queen Mary University of London 
Sector Academic/University
Country United Kingdom
Start 07/2019 
 
Description Improved workflows for extracting and validating force fields for molecular dynamics from Neutron Total Scattering
Amount £50,000 (GBP)
Organisation ISIS Neutron Source Facility 
Sector Learned Society
Country United Kingdom
Start 01/2019 
End 12/2020
 
Description Software Infrastructure Call
Amount £548,153 (GBP)
Funding ID EP/P022308/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 09/2017 
End 02/2020
 
Description Transition metal controlled nitrogen chemistry in zeolite and protein environments using a unified quantum embedding model
Amount £1,022,120 (GBP)
Funding ID EP/R001847/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 01/2018 
End 04/2021
 
Description Virtual Materials Market Place (VIMMP)
Amount € 7,992,278 (EUR)
Funding ID H2020-NMBP-2016-2017 
Organisation European Commission 
Department Horizon 2020
Sector Public
Country European Union (EU)
Start 01/2018 
End 12/2021
 
Title DANAI - DL_ANALYSER Notation for Atomic Interactions. 
Description DANAI is the notation syntax to describe interactions between molecules. This notation can annotate precisely the detailed atomistic interactions without having to resolve to diagrammatic illustrations, and yet can be interpreted easily by both human users and computational means. By making use of the DL_F Notation, a universal atom typing scheme for molecular simulations, DANAI contains the expression of atomic species in a natural chemical sense. It is implemented within DL_ANALYSER, a general analysis software program for DL_POLY molecular dynamics simulation software. 
Type Of Material Improvements to research infrastructure 
Year Produced 2017 
Provided To Others? Yes  
Impact The potential use of DANAI is enormous. It allows users to carry out identification and quantification on detailed atomistics interactions in molecular dynamics simulations. From such, detailed statistical analysis can be carried out. A paper has been published to describe DANAI (doi:10.3390/molecules23010036). 
URL http://www.ccp5.ac.uk/DL_ANALYSER
 
Title DL_F Notation - A universal atom typing for force field model development. 
Description A new atom typing notation has been implemented within DL_FIELD. This is a universal notation scheme that standardises the expression of atom types in a molecular system, of which the atom typing procedures are essential to ensure correct setup of simulation models. The DL_F notation is to provide a common solution that harmonises the atom typing which varies wildly from one force field scheme to the other. In addition, the Notation can also precisely indicate the actual chemical nature of every atom in the system, and thus, it has potentials in using such Notation in areas of cheminformatics, linking simulation outcomes to the atomic descriptors. 
Type Of Material Improvements to research infrastructure 
Year Produced 2016 
Provided To Others? Yes  
Impact The use of Notation allows users to change one force field model to the other without involvement of further data transition and transformation. A paper has been published to describe such notation (DOI: 10.1021/acs.jcim.6b00323). In addition, DL_F Notation results in the invention and implementation of the unique annotation system, called DANAI, to describe detailed molecular interactions at atomistic scales. 
URL http://www.ccp5.ac.uk/DL_FIELD
 
Title DL_FIELD/DL_POLY/DL_ANALYSER integration 
Description By making use of the DL_Notation and DANAI, an integrated workflow environment of the molecular simulation engine is formed with the DL_Software: DL_FIELD, DL_POLY and DL_ANALYSER. 
Type Of Material Improvements to research infrastructure 
Year Produced 2016 
Provided To Others? Yes  
Impact The integrated work-flows enable user to carry out research efficiently from force field model setup, simulation runs to results analysis. In most cases, no further programming or scripting is necessary for data transfer between packages. 
URL https://www.ccp5.ac.uk/software
 
Title DL_MONTE / DLMONTEPYTHON 
Description New versions of DL_MONTE released including improvements in functionality and performance. 
Type Of Material Improvements to research infrastructure 
Year Produced 2020 
Provided To Others? Yes  
Impact Improved performance will allow faster calculations for users. 
 
Title DL_MONTE extensions 
Description The extra functionality added to DL_MONTE are Free Energy Difference (FED) methods, lattice switch, extra volume moves (e.g. in log space), user-defined VdW forms, improved input/output (e.g. DCD format), revised Ewald summation and improved performance. The manual was also updated and improved. 
Type Of Material Improvements to research infrastructure 
Year Produced 2016 
Provided To Others? Yes  
Impact The extra functionality will be the principal subject of a forthcoming workshop. In addition, it is allowing novel simulations to be undertaken by usrers of the code. 
URL https://ccpforge.cse.rl.ac.uk/gf/project/dlmonte2/admin/?action=ProjectJoinRequestBrowse
 
Title Empirical Valence Bonds method for DL-POLY 
Description This project aims is to implement the Empirical Valence Bond (EVB) method within DL-POLY (the flagship of CCP5) to allow the simulation of chemical reactions within the framework of Molecular Dynamics (MD). A detailed description of this project can be found in the URL provided below. 
Type Of Material Improvements to research infrastructure 
Year Produced 2017 
Provided To Others? Yes  
Impact This project has started in March 2017. It is still in development stage. 
URL https://www.ccp5.ac.uk/dlp4_evb
 
Title Novel bottom-up approach to dissipative particle dynamics coarse-graining 
Description Developed a new way of mapping and setting parameters for a class of models and computational algorithms known as dissipative particle dynamics (DPD), that were developed to address mesoscale problems in complex fluids. This new approach links DPD with the important physical phenomena of condensed matter. It reduces the number of variables usually required in simulation models, making it easier to understand hydrodynamic behaviour at the atomic scale - for example, how the millions of molecules collectively move, mix together, or separate in viscous fluids such as mucus or blood. These models will contribute to a better understanding of the way biological macromolecules, like proteins, evolve in the human body, leading to better drug design. 
Type Of Material Improvements to research infrastructure 
Year Produced 2018 
Provided To Others? Yes  
Impact Dissipative Particle Dynamics (DPD) is a mesoscopic particle-based method widely used in hydrodynamic and rheological modelling of complex fluids. Predictive power of this method depends critically on our ability to relate the model parameters to a specific chemistry, to derive them from first principles. DPD method involves both conservative and the Langevin (dissipative and stochastic, interrelated by the fluctuation-dissipation theorem) parameters, with the latter type being highly non-trivial. We proposed a new method of estimating these parameters as a straightforward statistical average calculated at the atomic level. The method thus provides first general practical route to directly estimate all the necessary parameters of the DPD model and relate DPD parameters to specific chemical composition. 
URL https://www.scd.stfc.ac.uk/Pages/Science_Highlights_2017_2018.pdf
 
Title beyond classical potentials for dlpoly 
Description Added support for modern interatomic potentials for DL_POLY_4 via openKIM v2. This will allow researchers to you machine learnt potentials and neural network ones. 
Type Of Material Improvements to research infrastructure 
Year Produced 2020 
Provided To Others? Yes  
Impact Added support for modern interatomic potentials for DL_POLY_4 via openKIM v2. This will allow researchers to you machine learnt potentials and neural network ones. 
 
Title dlpoly python support 
Description python is ubiquitous these days. Having a python interface for your code is a must. dlpoly-py addresses this problem for dlpoly, allowing researchers to script complex workflows and have reproducibility of their software experiments 
Type Of Material Improvements to research infrastructure 
Year Produced 2020 
Provided To Others? Yes  
Impact python is ubiquitous these days. Having a python interface for your code is a must. dlpoly-py addresses this problem for dlpoly, allowing researchers to script complex workflows and have reproducibility of their software experiments 
URL https://gitlab.com/drFaustroll/dlpoly-py
 
Description ARM Corporation 
Organisation Arm Limited
Country United Kingdom 
Sector Private 
PI Contribution Arm enters the HPC market. As part of the process they are looking for the most used scientific codes in UK to be ported to their architecture. We provide them with the code for the purpose of modernisation and with the consultancy needed on the scientific part (running and setting inputs for the code)
Collaborator Contribution ARM provided hardware support and licensing to allow us to test porting progress. They also assigned an engineer to work on the project.
Impact At the moment we are in early stages. Preliminary results show correct running of the code on arm architecture.
Start Year 2018
 
Description Advanced digital design transforming pharmaceutical development and manufacture (ADDoPT) - molecular simulation of solvent-drug molecules interactions. 
Organisation University of Leeds
Department School of Biomedical Sciences
Country United Kingdom 
Sector Academic/University 
PI Contribution Provide tutorials on using DL_FIELD/DL_POLY/DL_ANALYSER and carry out software development work.
Collaborator Contribution Carry out simulation and results analysis using DL_Software (DLPOLY/DL_FIELD/DL_ANALYSER)
Impact As a results of software capability demonstrations and tutorials, the collaborators from Leeds decide to use DL_Software to form part of the workflow as a molecular simulation module to investigate the drug-solvent interactions.
Start Year 2016
 
Description CCP5 Soft-Matter Student Placement - Masahiro Takenaga (Canon) @ Imperial University London 
Organisation Imperial College London
Department Department of Chemistry
Country United Kingdom 
Sector Academic/University 
PI Contribution Masahiro is interested in developing/understanding a conductive polymer "Ionic Liquid" composites for use in laser printers. How a Laser printer works: A photosensitive cylindrical drum is charged up (negative), then a laser beam projects an image of the page to be printed onto the drum. The areas exposed to the laser light lose their electrical charge (to various levels of intensity as a result of photoconduction. The drum now has a pattern of negatively charged and neutral areas, the negatively charged toner/(ink powder) is then bought close to the drum, the toner/ink particles move to stick onto the neutral areas of the drum surface, but are repelled from the negatively charged area. The toner/(powder)ink image is then transferred to an electrically conductive "transfer" belt. The belt is then brought into contact with paper, a positively charged transfer roller behind the paper helps to pull the negatively charged toner/ink off the belt and onto the paper. The image is then fixed to the paper by the application of heat and pressure (in the fuser assembly). We are interested in the conductive transfer belt. The belt is normally a polymer composite ie it has a polymer base and conductive additive component. A typical belt comprises a polyimide film with dispersed carbon black acting as the conductive component. However, manufacture is expensive. Moreover, the belt must have very precise electrical (and mechanical) properties The application to be investigated here is for a polyester and ionic-liquid composite system. The "ionic liquid" is doped into the polyester. The simplest polyester is a polymer chain with ester linkages, the plastic and fibre used in everyday items such as plastic bottles and clothing is poly(ethylene)terephthalate, (terephthalate is the old name for benzene-1,4-dicaroxylic acid). Both types of polymer matrix are of interest, that dominated by the alkyl groups and the other including aromatic linkers. Currently two ILs have been tested by Cannon [emim][NTf2] and [N1444][NTf2]. ILs of this type have various naming conventions, the cation emim or [C2C1im] is 1-ethyl-1-methylimidazolium and the anion NTf2 or TFSA is bis(trifluoromethylsulfonyl)imide or N(SO2CF3)2. Pure [emim][NTf2] exhibits good conductivity, but is expensive, while [N1444][NTf2] exhibits poor conductivity but is much cheaper. The better conductivity of the pure IL, [emim][NTf2] is unsurprising as this IL is less viscous than [N1444][NTf2]. In the real application the "IL" is heavily diluted into the polymer matrix, thus in this case we could imagine separated ions or ion-pairs in the polymer or even clusters of IL ions on the nanoscale. Within the polymer matrix the conductivity will be that of "dilute" IL ions within a polyester matrix, thus the viscosity of the polymer support should dominate molecular movement. However, individual interactions between the polymer functional groups and the IL may retard motion within the polymer. Experimental data shows that within the polyester matrix [emim][NTf2] still exhibits a higher conductivity than [N1444][NTf2]. This is unexpected as the imidazolium cation is expected to show a stronger interaction with the ester oxygen atoms (ie H-bonding) than the ammonium cation. The aim of the project is to understand the molecular level interactions between the IL ions and the polyester matrix. Why is the conductivity of [emim][NTf2] higher than that of [N1444][NTf2] in the polymer composite? Is there a better anion? Recently in many battery applications the [NTf2]¯ anion has been replaced with bis(fluorosulfonyl)imide the [FSI]¯ or [N(SO2F)2]¯ anion. Another aim of the project is to gain experience with molecular dynamics (MD) and quantum chemical (QC) techniques. Part 1. Week 1: Core part of MD project: set-up and run simulations of pure [emim][NTf2] and [N1444][NTf2]. The accuracy of the current force fields for dynamic properties is under debate (suggest at least a 20ns production run), however look at the diffusion of cations and anions. Compare this data with that known for [emim][NTf2] and [N1444][NTf2], see Lima_JCP_2016. We will want to extract small clusters for subsequent QC analysis. Week 2: perform similar calculations and analysis on [emim][FSI] and [N1444][FSI] Week 3: Analysis of the trajectoreis, look at the spatial distribution of the anions in the first shell around the cations, create the combined distribution function maps ... Week 4: perform calculations on [emim][NTf2] and [N1444][NTf2] interacting with a graphite surface. The graphite represents particles of carbon black, which is the "toner" used in the laser printing process. In addition the interaction of the aromatic imidazolium rings with the aromatic graphite surface will be very interesting, see Frolov_FaradayDiscuss_2012. Part 2. On return to Imperial. QC study of molecular level interactions. 3a First examine multiple stable conformers (as informed from the MD study) of ion pairs from [emim][X] and [N1222][X] where [N1222] is a more tractable cation for QC study than [N1444] and [X]= [FSI]¯ or [N(SO2F)2]¯ anions. Examine the interaction of the cation and anion, separatly and then as an ion-pair with ester functional groups, we will use methyl ester CH3C=OOCH3 as a model, and then extend to interaction with the aromatic groups.
Collaborator Contribution They gave a research portfolio and directions to the student.
Impact VISITING STUDENT WINS PRIZE FOR 'BEST ORAL PRESENTATION' AT SYMPOSIUM (1 AUGUST 2018) Masahiro Takenaga, who is undertaking a Master of Research (MRes) degree at Imperial College London, has been awarded a prize for his talk at a Molecular Science & Engineering MRes Symposium. His presentation was on the 'Investigation of viscosity in ionic liquids', a project which he has been working on with scientists from Collaborative Computational Project 5 (CCP5) at STFC's Daresbury Laboratory. Masahiro went to the Daresbury Laboratory to learn the science and art of molecular modelling. Under the supervision of Professor Ilian Todorov and Dr Vlad Sokhan, he was able to gain valuable experience and knowledge in modelling methodology. In his research with ionic liquids*, Masahiro used DL_POLY, a molecular dynamics software suite, developed by Professor Todorov's group at Daresbury through CCP5. Dr Sokhan imparted knowledge and know-how through one-to-one training, enabling Masahiro to apply advanced simulation methods to ionic liquids, giving him first-hand experience of DL_POLY's capability and setting milestones for his research. This helped Masahiro (pictured beside with Dr Patricia Hunt from Imperial College) to give a confident and entertaining presentation of his work at the MRes Symposium. The MRes students competed to give the best talk and were assessed by judges from both academia and industry against pre-defined criteria, including quality of slides and figures, pacing of the presentation, ability to explain clearly and concisely, how engaging the speaker was, and their ability to answer questions well. Masahiro is delighted to have won the prize, and thanked his tutors for their guidance and support. He said, "Thanks to the support from Daresbury Lab I have learned how to use the DL_POLY software, from generating input files to analysing the computed results. I started by learning about Linux shell, commands and directory structure before going on to the more advanced work with atomistic models, equations of motion and electrostatic interactions." He added, "These new skills enabled me to understand the properties of materials, which were difficult to study experimentally, and will enable me to design and create novel materials in my future work." Masahiro is continuing his MRes studies within the Hunt Research Group at Imperial College, under the supervision of Dr Patricia Hunt and Professor George Jackson. Notes: *Ionic liquids are a new type of solvent with many benefits to industry. For example, industrial machinery might run at a very high temperature, causing lubricants to boil off or chemically react with steel components. Ionic liquids remain stable and unreactive, so can enable devices to run at a wider range of temperatures. (Source: Hunt Research Group)
Start Year 2018
 
Description CCP5 Summer Bursary at SHU: preparation of DL_MESO_LBE for CCP5 Summer School and multicomponent LBE development 
Organisation Sheffield Hallam University
Department Materials and Engineering Research Institute (MERI)
Country United Kingdom 
Sector Academic/University 
PI Contribution Provided advice, coding and technical support for implementing multicomponent lattice Boltzmann algorithms in DL_MESO_LBE, both pre-existing ones (for use in future CCP5 Summer Schools) and new ones to be included in later code releases
Collaborator Contribution Devised LBE-based exercises for Mesoscale Modelling Advanced Course at CCP5 Summer School using DL_MESO_LBE (in place of bespoke codes), implemented non-circular drop (fluid-filled vesicle) and high density contrast algorithms in DL_MESO_LBE (adaptions of pre-existing continuum-based algorithm for interfacial tensions between liquids). Currently working further on algorithms to expand to three-dimensions and different collision forms.
Impact New LBE exercises for CCP5 Summer School Advanced Course in Mesoscale Modelling based on DL_MESO_LBE, two-dimensional implementations of fluid-filled vesicle and fluid-fluid high density contrast algorithms in DL_MESO_LBE, workplan to continue multicomponent LBE algorithm development and implementation (including PhD studentship at SHU with external supervision from STFC DL).
Start Year 2017
 
Description Collaboration on coarse-grain methods with international VOTCA team 
Organisation Los Alamos National Laboratory
Country United States 
Sector Public 
PI Contribution Extending the functionality in DL_POLY for coarse-grain simulation. Creating a coarse-graining helper utility DL_CGMAP, and an interface between DL_POLY and the internationally developed CG software VOTCA.
Collaborator Contribution In-kind contribution due to the international team effort (coordinated from the Los Alamos National Laboratory) to create and support an interface between DL_POLY and VOTCA.
Impact A. V. Brukhno, Density Transferability via Coarse Graining of Two Molecules: The Case of Lipids (DOPC), 2-nd CCPBioSim/CCP5 Multiscale Modelling Conference, University of Manchester, 13-15 April 2016.
Start Year 2013
 
Description Collaboration with University of Bath on DL_MONTE-2 project 
Organisation University of Bath
Department Department of Physics
Country United Kingdom 
Sector Academic/University 
PI Contribution I have been the lead developer coordinating the design and development of DL_MONTE-2 general purpose simulation package, including free energy difference, replica-exchange (parallel tempering) methodologies and quasi-2D planar nanopore geometry for constrained soft/condensed matter systems.
Collaborator Contribution The partners contributed transition matrix free energy and lattice switch Monte Carlo methodologies with applications to atomistic and molecular systems.
Impact A. V. Brukhno, Supported lipid films under a varying electric field: modelling a voltammetry molecular sensor, CCP5 AGM, Materials Modelling: Simulation Meets Experiment, University of Strathclyde, Glasgow, 11-13 September 2017.
Start Year 2015
 
Description Computer Aided Formulation - predictive mesoscopic simulation of new product formulations 
Organisation Infineum International
Country United Kingdom 
Sector Private 
PI Contribution Development of DL_MESO DPD code to incorporate necessary functionality (e.g. efficient charge interactions), fitting of reproducible DPD parameters to experimental data for prediction of structural properties for new formulations, training in DPD simulation to partners
Collaborator Contribution Provision of use cases, support in general research on DPD (particularly from Unilever), supplying interface for automated simulation setup
Impact Further collaborations with IBM (via Hartree Centre) and Unilever, publications on micelle simulation [J Phys Chem B, 120, 6337-6351 (2016)] and DPD parameterisation using partition coefficients [J Chem Phys, 147, 094503 (2017)], with further publications on micelle formation of alkyl sulphates and simulation techniques (e.g. ternary phase diagram determination) in preparation
Start Year 2010
 
Description Computer Aided Formulation - predictive mesoscopic simulation of new product formulations 
Organisation Syngenta International AG
Department Syngenta Ltd (Bracknell)
Country United Kingdom 
Sector Private 
PI Contribution Development of DL_MESO DPD code to incorporate necessary functionality (e.g. efficient charge interactions), fitting of reproducible DPD parameters to experimental data for prediction of structural properties for new formulations, training in DPD simulation to partners
Collaborator Contribution Provision of use cases, support in general research on DPD (particularly from Unilever), supplying interface for automated simulation setup
Impact Further collaborations with IBM (via Hartree Centre) and Unilever, publications on micelle simulation [J Phys Chem B, 120, 6337-6351 (2016)] and DPD parameterisation using partition coefficients [J Chem Phys, 147, 094503 (2017)], with further publications on micelle formation of alkyl sulphates and simulation techniques (e.g. ternary phase diagram determination) in preparation
Start Year 2010
 
Description Computer Aided Formulation - predictive mesoscopic simulation of new product formulations 
Organisation Unilever
Department Unilever UK R&D Centre Port Sunlight
Country United Kingdom 
Sector Private 
PI Contribution Development of DL_MESO DPD code to incorporate necessary functionality (e.g. efficient charge interactions), fitting of reproducible DPD parameters to experimental data for prediction of structural properties for new formulations, training in DPD simulation to partners
Collaborator Contribution Provision of use cases, support in general research on DPD (particularly from Unilever), supplying interface for automated simulation setup
Impact Further collaborations with IBM (via Hartree Centre) and Unilever, publications on micelle simulation [J Phys Chem B, 120, 6337-6351 (2016)] and DPD parameterisation using partition coefficients [J Chem Phys, 147, 094503 (2017)], with further publications on micelle formation of alkyl sulphates and simulation techniques (e.g. ternary phase diagram determination) in preparation
Start Year 2010
 
Description Controllable manipulation of charged states of molecular adsorbates 
Organisation University of Liverpool
Department Department of Chemistry
Country United Kingdom 
Sector Academic/University 
PI Contribution As part of a joint collaboration with the Physics of Nanoscale Systems group at the IBM Research-Zurich Laboratory and the Surface Science Research Centre of the University of Liverpool, I have developed a new Density Functional approach that allows for the computation of different charged states of molecular systems deposited on insulating films supported by metallic substrates. This new scheme does not only circumvents the limitations of existing methods but also leads to a considerable reduction of the computational effort, thus offering a new computational strategy to perform studies previously beyond reach, such as molecular dynamics simulations and determination of reaction paths of molecular adsorbates.
Collaborator Contribution Theoretical support provided by the Surface Science Research Centre at Liverpool University. Scanning probe microscopy experiments are carried out at the Physics of Nanoscale Systems group at the IBM Research-Zurich Laboratory.
Impact Paper accepted in nature Nanotechnology: Shadi Fatayer, Bruno Schuler, Wolfram Steurer, Ivan Scivetti, Jascha Repp, Leo Gross, Mats Persson, and Gerhard Meyer. Reorganization energy upon charging a single molecule on an insulator measured by atomic force microscopy; "Frontier molecular orbitals of a single molecule adsorbed on thin insulating films supported by a metal substrate: electron and hole attachment energies", I. Scivetti; M. Persson, J. Phys.: Condens. Matter 29 (2017) 355002.
Start Year 2017
 
Description DL_POLY software developments for neutron scattering data 
Organisation Queen Mary University of London
Country United Kingdom 
Sector Academic/University 
PI Contribution 1) Integrating new code developments within overall architecture of DL_POLY: electronic energy loss algorithm for radiation damage simulations, velocity autocorrelation functions and its Fourier transform. 2) Coding in and testing additional features to be calculated on the fly: bulk and shear moduli, elastic constants, longitudinal and transverse current correlation functions, viscosity and relaxation time
Collaborator Contribution Theretical support and testing.
Impact none yet
Start Year 2018
 
Description DL_Software 
Organisation Science and Technologies Facilities Council (STFC)
Department ISIS Neutron and Muon Source
Country United Kingdom 
Sector Academic/University 
PI Contribution We are contributing expertise and know-how assistance to two research programs of: - dynamics in zeolites at the Catalysis Hub at Harwell Innovation Centre (PhD student) - dynamics of water and water models potential refinement for water in confined space at ISIS (RAL International Fellow)
Collaborator Contribution Based on these two collaborations we have received substantial funding to advance the functionality and versatility of DL_FIELD and DL_ANALYSER
Impact Based on these two collaborations we have received substantial funding to advance the functionality and versatility of DL_FIELD and DL_ANALYSER
Start Year 2018
 
Description DNA interaction with graphene. 
Organisation Lancaster University
Country United Kingdom 
Sector Academic/University 
PI Contribution Provide help to a PhD student in setting up complex force field models using DL_FIELD.
Collaborator Contribution The PhD student will carry out simulations and results analysis.
Impact Models have been successfully setup.
Start Year 2017
 
Description Density Functional Theory simulations of materials for energy conversion and storage 
Organisation University of Liverpool
Department Department of Chemistry
Country United Kingdom 
Sector Academic/University 
PI Contribution By means of Density Functional simulations, I have actively contributed to the computational research of several different materials for various diverse applications. This is part of a still alive collaboration with the Stephenson Institute of Renewable Energy at the University of Liverpool. Topics include: 1) research of structural and electronic properties as well as degradation pathways of electrode materials for Li-ion batteries (LIBs). This work has been part of the European SIRBATT project (https://www.liverpool.ac.uk/sirbatt/) which involved Electrochemistry, Materials Science and Electronics expertise. I have actively contributed to support the research of experimental partners at the Stephenson Institute of Renewable Energy, University of Camerino, CIC Energigune and the Centre National de la Recherche Scientifique. In addition, we have worked closely with a number of industrial partners from Johnson Matthey, Iberdrola and SLG Carbon. Even though this project has already ended, I am still collaborating with colleagues to interpret recent experimental results and publish our findings in peer-reviewed journals. Outcomes since the start date of the present CCP5 grant: S. Bandaru, I. Scivetti and G. Teobaldi. The role of Hubbard corrections, exact exchange and dispersion interactions for the energy and electronic properties of hematite surfaces (paper in preparation). Strain-induced tuning of surface energy, electron conductivity and reduction drive in spinel LiMn2O4 cathodes (paper in preparation). 2) simulation of cation intercalation and redox retention in Nickel-based batteries. This a still alive joint collaboration between the Chemical Engineering Department of the National Tsing-Hua University of Taiwan and the Stephenson Institute of Renewable Energy at University of Liverpool. This project exploits the benefits of Electrochemical Quartz Microbalance experiments to investigate the role of the electrolyte in the stabilization of nickel-based electrodes. Our findings are currently being considered to extend the lifetime of experimental prototypes.
Collaborator Contribution Theoretical collaborators at the University of Liverpool have contributed with solid expertise in the modelling and simulation of transition metal oxides bulk and surfaces. Experimental partners have contributed with electrochemical data and material characterisation.
Impact Work in still progress. Three papers are being under preparation.
Start Year 2017
 
Description Density Functional Theory simulations to support STEM experiments 
Organisation Daresbury Laboratory
Country United Kingdom 
Sector Private 
PI Contribution This project is at the initial stage and is a joint collaboration between STFC Daresbury and the Super-STEM facility (also in Daresbury). Via Density Functional simulations, the plan is to support recent experimental characterisation of pristine transition metal-oxide electrodes before electrochemical cycling. This is a multidisciplinary project that brings together electron microscopy and modelling expertise.
Collaborator Contribution Colleagues at the STFC Daresbury will provide computational support. Colleagues at the Super-STEM Daresbury will help to define the setting up of computational models based on experiments.
Impact No outcomes yet
Start Year 2018
 
Description Development of data analytics for atomic interactions in DL_ANALYSER 
Organisation Rutherford Appleton Laboratory
Country United Kingdom 
Sector Academic/University 
PI Contribution (1) Workflow enablement of DL_ANALYSER to detect, annotate and quantify various modes and types of atomic interactions in general molecular systems to the benefit of current ISIS studies. (2) Enable the analysis of complex hydrogen bond (HB) network interactions at the aqueous biomaterial interfaces.
Collaborator Contribution A postdoc from ISIS is using DL_Software (DL_FIELD, DL_POLY and DL_ANALYSER) for molecular simulation work, and carried out experiment by using neutron sources from ISIS. Funded by Ada-lovelace Centre, the idea is to foster and facilitate the use of simulation techniques to complement experimental work carried out in ISIS.
Impact On-going
Start Year 2019
 
Description Development of integrated data processing of organic/inorganic molecular force field models in DL_FIELD 
Organisation Rutherford Appleton Laboratory
Country United Kingdom 
Sector Academic/University 
PI Contribution Software development work to smoothen work for setting up zeolite-adsorbates molecular system. Work is funded by Ada-Lovelace Centre at Rutherford, with aim to assist experimentalist from ISIS and Catalysis Hub to run simulations.
Collaborator Contribution A PhD student from Catalysis Hub is using DL_Software to carry out simulations and experiments in ISIS for comparison.
Impact On-going
Start Year 2019
 
Description Evaluation of cellulose fibril stability at the graphene interface using molecular dynamics 
Organisation University of Exeter
Department School of Psychology
Country United Kingdom 
Sector Academic/University 
PI Contribution Provide help (including tutorials) and advice PhD students in setting up simulation models and results analysis.
Collaborator Contribution Provide research direction and carry out results analysis.
Impact Chin Yong has been appointed as an honourary research fellowship in Manchester Pharmacy School.
Start Year 2015
 
Description Evaluation of cellulose fibril stability at the graphene interface using molecular dynamics 
Organisation University of Manchester
Country United Kingdom 
Sector Academic/University 
PI Contribution Provide help (including tutorials) and advice PhD students in setting up simulation models and results analysis.
Collaborator Contribution Provide research direction and carry out results analysis.
Impact Chin Yong has been appointed as an honourary research fellowship in Manchester Pharmacy School.
Start Year 2015
 
Description External supervision of PhD student at Sheffield Hallam University 
Organisation Sheffield Hallam University
Department Materials and Engineering Research Institute (MERI)
Country United Kingdom 
Sector Academic/University 
PI Contribution Supplied DL_MESO and suggestions for first research tasks (leading to possible journal article on effects of collision algorithms on multiple-fluid LBE model)
Collaborator Contribution Entered discussion on first research tasks, attended software training on DL_MESO to start research work
Impact None so far - PhD started in November 2018, so no significant outputs to date.
Start Year 2018
 
Description Functional Materials Design 
Organisation University of Liverpool
Department Department of Electrical Engineering and Electronics
Country United Kingdom 
Sector Academic/University 
PI Contribution Provide DL_POLY/DL_FIELD training in setting up simulation models.
Collaborator Contribution Running and analysing molecular simulations.
Impact The use of DL_FIELD/DL_POLY enable post docs at University of Liverpool to quickly carry out simulation work that complement with the experimental results. A paper has been published as a results of such collaboration, in Chemical Sciences journal (DOI: 10.1039/c6sc05196k)
Start Year 2015
 
Description Gas storage and transport in cellulose 
Organisation University of Bath
Department Department of Chemistry
Country United Kingdom 
Sector Academic/University 
PI Contribution Development of DL_FIELD to setup simulation models. PhD student run simulations and analyse results.
Collaborator Contribution As a results, DL_FIELD has now built in features that can detect types of pyranose and assign correct force field parameters.
Impact A paper has been submitted to Molecular Simulation journal.
Start Year 2017
 
Description Hartree/IBM partnership 
Organisation IBM
Department IBM T. J. Watson Research Center, Yorktown Heights
Country United States 
Sector Private 
PI Contribution Guidance on algorithm and code operation in DL_MESO, testing of code optimisations and implementation into public DL_MESO releases
Collaborator Contribution Generic and BlueGene/Q-specific optimisation of DL_MESO codes (both DPD and LBE), developments in workflows for Computer Aided Formulation project (including interfaces for non-specialists, e.g. bench chemists)
Impact Optimised DPD and LBE codes in DL_MESO, IBM involvement in Computer Aided Formulation project
Start Year 2012
 
Description IROR project with IBM UK 
Organisation IBM
Department IBM UK Labs Ltd
Country United Kingdom 
Sector Private 
PI Contribution Introduction Companies like Johnson Matthey Technology Centre (JM), are interested in simulating product formulations to investigate particle aggregation and phase transitions of catalysts. On the other hand, the time scales involved in such phenomena are inaccessible via standard molecular dynamics (MD) techniques. Therefore, there is a great interest in accelerating MD simulations and, as stated by our collaborator Dr Misbah Sanwar at JM, "Methods to accelerate MD simulations to sample longer timescales would be a valuable addition to the DL\_POLY code and would be of interest to JM for several applications".\\ Phase transformations and product formulations occur via concerted motions of atoms and molecules which are difficult to visualize in view of their complexity. To gain physical insights in these situations, it is common practice to map the many-body transformations onto some space of reduced dimensionality by means of functions of the atomic coordinates called order parameter, which measure the degree of order in a material or can characterize the specifics of a physical or chemical process. Order parameters can also be adopted to accelerate MD simulations and to access the long time scales.\\ Product formulation is of larger interest in industry not limited only to JM hence the potential of high impact of this project. FM has recently developed an order parameter endowed with higher transferability and sensitivity then other approaches, and that can be employed to accelerate MD simulations~\cite{martelli_LOM}. This order parameter measures the degree of order in the condensed phase by maximizing the spatial overlap between a local snapshot and the structure of some ordered structure. This approach has been successfully employed to accelerate MD simulations to enlighten the kinetics of the root-growth of Boron-Nitride nanotubes of interest for the Princeton Plasma Physics Laboratory~\cite{santra_BNT} (cover article), and to characterize the structural properties of complex systems such as, e.g., amorphous ices~\cite{martelli_PRM}, and water confined by phospholipid membranes~\cite{martelli_confined}. DL\_POLY\_4 is a classical molecular dynamics code developed at STFC and widely used in UK and world wide. As main outcome of the project, a new library will be added to DL\_POLY\_4 to implement the new order parameter developed by FM, as well as all the tools required for a complete analysis workflow. The implementation will occur in the new modular structure of DL\_POLY\_4, allowing reuse in other codes of interest like DL\_MESO. An example application is planed together with Dr. Gabrielle Sosso from the University of Warwick. Impact: We envisage that the addition of this new feature in DL\_POLY\_4 will have a positive impact on STFC by enhancing the capabilities of the software and by increasing its visibility, hence making it more appealing for users in both the academic and the industrial field. The feature will be added as a fully independent component that can be transferred to other codes of interest to Hartree Centre. Remarkably, we already have manifested interest in such functionality from private companies (Dr. Mishbah Sanwar, Johnson Matthey Technology Centre), from the CCP5 community (Dr. Gabrielle Sosso, University of Warwick, Dr. John Russo, University of Bristol) and from international institutions (Prof. Peng-Fei Guan, Beijing computational research center). Hartree Centre will enhance its portfolio of digital assets with a cutting edge analysis tool that can be leveraged to various industrial parts, and will setup a new collaboration between IBM and STFC. Based on a successful collaboration, we envisage to take it forward and try to develop it in a fully fledged grant.
Collaborator Contribution Hartree Centre provides the funding via IROR programme. IBM provides theoretical and development support for the work and eventual commercialisation opportunities.
Impact none yet
Start Year 2019
 
Description IROR project with IBM UK 
Organisation Science and Technologies Facilities Council (STFC)
Department Hartree Centre
Country United Kingdom 
Sector Academic/University 
PI Contribution Introduction Companies like Johnson Matthey Technology Centre (JM), are interested in simulating product formulations to investigate particle aggregation and phase transitions of catalysts. On the other hand, the time scales involved in such phenomena are inaccessible via standard molecular dynamics (MD) techniques. Therefore, there is a great interest in accelerating MD simulations and, as stated by our collaborator Dr Misbah Sanwar at JM, "Methods to accelerate MD simulations to sample longer timescales would be a valuable addition to the DL\_POLY code and would be of interest to JM for several applications".\\ Phase transformations and product formulations occur via concerted motions of atoms and molecules which are difficult to visualize in view of their complexity. To gain physical insights in these situations, it is common practice to map the many-body transformations onto some space of reduced dimensionality by means of functions of the atomic coordinates called order parameter, which measure the degree of order in a material or can characterize the specifics of a physical or chemical process. Order parameters can also be adopted to accelerate MD simulations and to access the long time scales.\\ Product formulation is of larger interest in industry not limited only to JM hence the potential of high impact of this project. FM has recently developed an order parameter endowed with higher transferability and sensitivity then other approaches, and that can be employed to accelerate MD simulations~\cite{martelli_LOM}. This order parameter measures the degree of order in the condensed phase by maximizing the spatial overlap between a local snapshot and the structure of some ordered structure. This approach has been successfully employed to accelerate MD simulations to enlighten the kinetics of the root-growth of Boron-Nitride nanotubes of interest for the Princeton Plasma Physics Laboratory~\cite{santra_BNT} (cover article), and to characterize the structural properties of complex systems such as, e.g., amorphous ices~\cite{martelli_PRM}, and water confined by phospholipid membranes~\cite{martelli_confined}. DL\_POLY\_4 is a classical molecular dynamics code developed at STFC and widely used in UK and world wide. As main outcome of the project, a new library will be added to DL\_POLY\_4 to implement the new order parameter developed by FM, as well as all the tools required for a complete analysis workflow. The implementation will occur in the new modular structure of DL\_POLY\_4, allowing reuse in other codes of interest like DL\_MESO. An example application is planed together with Dr. Gabrielle Sosso from the University of Warwick. Impact: We envisage that the addition of this new feature in DL\_POLY\_4 will have a positive impact on STFC by enhancing the capabilities of the software and by increasing its visibility, hence making it more appealing for users in both the academic and the industrial field. The feature will be added as a fully independent component that can be transferred to other codes of interest to Hartree Centre. Remarkably, we already have manifested interest in such functionality from private companies (Dr. Mishbah Sanwar, Johnson Matthey Technology Centre), from the CCP5 community (Dr. Gabrielle Sosso, University of Warwick, Dr. John Russo, University of Bristol) and from international institutions (Prof. Peng-Fei Guan, Beijing computational research center). Hartree Centre will enhance its portfolio of digital assets with a cutting edge analysis tool that can be leveraged to various industrial parts, and will setup a new collaboration between IBM and STFC. Based on a successful collaboration, we envisage to take it forward and try to develop it in a fully fledged grant.
Collaborator Contribution Hartree Centre provides the funding via IROR programme. IBM provides theoretical and development support for the work and eventual commercialisation opportunities.
Impact none yet
Start Year 2019
 
Description Improved workflows for extracting and validating force fields for molecular dynamics from Neutron Total Scattering 
Organisation Science and Technologies Facilities Council (STFC)
Department ISIS Neutron and Muon Source
Country United Kingdom 
Sector Academic/University 
PI Contribution Project Summary (including objectives and outline plan (up to 200 words)): Neutron total scattering is an experimental technique that provides, in the form of the total structure factor, information encoding a complete multiscale structural picture of the system studied. However, direct extraction of structural features from the data is usually not practical, hence the need to probe and investigate atomistic structures via simulation. The Disordered Materials Group at ISIS typically utilize standard Monte Carlo style techniques to simulate the system, using a force field (FF) description for the atomic interactions, resulting in a calculated neutron total structure factor. In our approach, the FFs are refined to reduce the discrepancy between the simulated and experimental data, therefore improving the reliability of extracted structural parameters. The refined FFs can be applied independently in molecular dynamics simulations to investigate time-dependent properties to validate the improved parameterization. The aim of the project is to create a workflow for the validation of refined force fields. With already existing experimental data, we will initially focus on simple systems for which FF generation is fully determined, such as liquid argon, water, and benzene, with extension to other systems if time permits. The workflow will target basic properties of potentials such as transferability and reproducibility of dynamics properties. We also intend to explore the possibility of using machine learning techniques to predict properties or changes in structure factor directly from the underlying FF parameters, based on a small number of molecular dynamics runs. This approach would enable covering a large portion of parameter space while accelerating the proposed workflow.
Collaborator Contribution Other parts will provide machine learning inspired model for potentials, ISIS will provide experimental data.
Impact none yet
Start Year 2019
 
Description Intel via Intel Parallel computing Centres 
Organisation Intel Corporation
Country United States 
Sector Private 
PI Contribution We are part of the Intel Parallel computing Centre(IPCC) at Hartree Centre Daresbury Labs. A program sponsored by Intel to modernise code. DL_POLY is one of the two codes selected for this activity. I provide day to day consultation to the postdoc provided to do this work
Collaborator Contribution Intel provides the funding for one postdoctoral researcher to undertake the work.
Impact Better understanding of modern cpu and changes needed for exascale. Two training events and two invited presentations and a plublished paper.
Start Year 2017
 
Description Intel via Intel Parallel computing Centres 
Organisation Science and Technologies Facilities Council (STFC)
Department Hartree Centre
Country United Kingdom 
Sector Academic/University 
PI Contribution We are part of the Intel Parallel computing Centre(IPCC) at Hartree Centre Daresbury Labs. A program sponsored by Intel to modernise code. DL_POLY is one of the two codes selected for this activity. I provide day to day consultation to the postdoc provided to do this work
Collaborator Contribution Intel provides the funding for one postdoctoral researcher to undertake the work.
Impact Better understanding of modern cpu and changes needed for exascale. Two training events and two invited presentations and a plublished paper.
Start Year 2017
 
Description Investigation of aromatic molecules interact with metal-support materials 
Organisation University of Lincoln
Country United Kingdom 
Sector Academic/University 
PI Contribution Use of DL_Software for modelling work to investigate metal catalyst with carbon support for fuel cell applications. Work flow design to set up metal-organic force field models.
Collaborator Contribution Currently seeking for funding to carry out the work. Some experimental work have been carried by using netron sources at ISIS.
Impact on-going
Start Year 2018
 
Description Investigation of organic molecule dissolution processes 
Organisation University of Leeds
Country United Kingdom 
Sector Academic/University 
PI Contribution Construct simulation models and development of DL_FIELD and DL_ANALYSER to setup simulation workfloes.
Collaborator Contribution Provide experimental results
Impact Simulation raw data produced.
Start Year 2019
 
Description Laurence Ellison - Shaped Particles Dynamics 
Organisation Sheffield Hallam University
Country United Kingdom 
Sector Academic/University 
PI Contribution We are working together to plan and oversee shaped particle dynamics developments in DL_POLY.
Collaborator Contribution Laurence lead the shaped particle dynamics development in DL_POLY before he moved to his new institution in 2016.
Impact Plans and design decisions. Multidisciplinary: Physics, Chemistry, Materials, Engineering, Biology.
Start Year 2016
 
Description MRes in Molecular Science & Engineering (1 year post-graduate programme ICL, 2018-19) 
Organisation Imperial College London
Country United Kingdom 
Sector Academic/University 
PI Contribution Student supervision in molecular modelling using DL_POLY software suite and additional tools developed at STFC DL.
Collaborator Contribution Student supervision in QM methods and metal cluster formation in ionic liquids.
Impact The expected outcomes include better understanding the processes of metal ion solvation in ionic liquids and the mechanisms of eutectic solvation. This is important for a broad range of industrial applications incuding rational design of batteries, anti-corrosion coatings, in processes of extraction, metal recovery, and urban mining.
Start Year 2019
 
Description Merging TTM prototyping work with the assistance of Galvin Khiara at UCL 
Organisation University College London
Country United Kingdom 
Sector Academic/University 
PI Contribution Merging TTM prototyping work with the assistance of Galvin Khiara at UCL
Collaborator Contribution The fist EPSRC Software for the Future funding only brought up prototyping of the Two Temperature Model in DL_POLY. This collaboration tried to bring up to date that work and prepare it for merging so that it can be made official.
Impact Updating and making the Two Temperature Model fit for purpose. Multidisciplinary: Physics, Chemistry, Materisal, Engineering.
Start Year 2016
 
Description Molecular Dynamics Simulations of Liquid Systems Saturated with Gas 
Organisation University of Liverpool
Department Department of Geography and Planning
Country United Kingdom 
Sector Academic/University 
PI Contribution Setup simulation runs and obtained preliminary results that form part of project proposal for a PhD studentship.
Collaborator Contribution Carry out experimental work.
Impact A PhD (GTA) studentship has been approved and funded by the University of Liverpool.
Start Year 2015
 
Description Molecular dyanmics simulation of asphaltene 
Organisation University of Illinois at Chicago
Country United States 
Sector Academic/University 
PI Contribution Development of DL_FIELD and DL_ANALYSER.
Collaborator Contribution Running simulation, analyse results and writing up papers.
Impact As a results of new features added into DL_FIELD to convert asphaltene structure, the PhD student at UIC can now run simulations. Because of the capability of DL_FIELD, reasechers from the States are encouraged to use DL_POLY, forming new partnership. This work relates to chemical engineering in oil industry with the combination of chemistry.
Start Year 2018
 
Description Multi-scale computational methods for studying amyloid formation in neurodegenerative disease 
Organisation Agency for Science, Technology and Research (A*STAR)
Department Bioinformatics institute (BII)
Country Singapore 
Sector Academic/University 
PI Contribution Provide molecular simulation expertise and training to PhD students. Carry out software development work on DL_FIELD/DL_ANALYSER.
Collaborator Contribution Oversee the overall simulation management.
Impact A funding for four-year PhD studentship has been approved, jointly funded by A*Star, University of Sussex and Daresbury Laboratory. Currently looking for a candidate.
Start Year 2015
 
Description Multi-scale computational methods for studying amyloid formation in neurodegenerative disease 
Organisation University of Sussex
Department Sussex Drug Discovery Center
Country United Kingdom 
Sector Academic/University 
PI Contribution Provide molecular simulation expertise and training to PhD students. Carry out software development work on DL_FIELD/DL_ANALYSER.
Collaborator Contribution Oversee the overall simulation management.
Impact A funding for four-year PhD studentship has been approved, jointly funded by A*Star, University of Sussex and Daresbury Laboratory. Currently looking for a candidate.
Start Year 2015
 
Description Multipolar Electrostatics - Henry Boateng at Bates College 
Organisation Bates College
Country United States 
Sector Academic/University 
PI Contribution The principal author of the general (Cartesian) multipolar electrostatics methodology is a visiting scientist at STFC. He has visited twice since the grant ended and has worked on improving the software implementation and solving numerical challenges (singularities) with respect to bridging the multipolar and Druder polarisation technologies.
Collaborator Contribution He has visited twice since the grant ended and has worked on improving the software implementation and solving numerical challenges (singularities) with respect to bridging the multipolar and Druder polarisation technologies.
Impact The outcome is software functionality, capability and quality. Multidisciplinary: Physics, Chemistry, Mathematics, Materials, Software.
Start Year 2015
 
Description QUB partner - Jorge Kohanoff, Gareth Tribello, Carles Triguero 
Organisation Queen's University Belfast
Country United Kingdom 
Sector Academic/University 
PI Contribution We are working on the same EPSRC grant to investigate nanobubbles phenomena.
Collaborator Contribution They have been testing and employing our developments in their modelling of nanobubbles phenomena.
Impact PLUMED integrability in DL_POLY_4.
Start Year 2015
 
Description SPME Electrostatics modernisation 
Organisation University of Oxford
Country United Kingdom 
Sector Academic/University 
PI Contribution This is part of the DL_POLY modernisation exercise and involves Ian Bush as the materials science EPSRC software fellow at Oxford University
Collaborator Contribution SPME Electrostatics verification, modularisation and general modernisation.
Impact SPME Electrostatics verification, modularisation and general modernisation.
Start Year 2018
 
Description Simulation of charge transfer energies between metallic surfaces and single molecules 
Organisation National Physical Laboratory
Country United Kingdom 
Sector Academic/University 
PI Contribution This project is at the initial stage and is a joint collaboration between STFC Daresbury and the National Physical Laboratory. The plan is to use contrained-Density Functional Theory approximations to address the electrostatic response of metallic surfaces upon static external fields and the problem of charge transfer with single molecules with periodic boundary conditions. My contribution is to carry out simulations of selected metallic surfaces and facets.
Collaborator Contribution The National Physical Laboratory will provide access to one of the computational codes.
Impact No outcomes yet
Start Year 2017
 
Title Analyses and tabulated input routines for bonded interactions within the DL_POLY-4 package 
Description A few special routines within the DL_POLY-4 software for performing analyses of the probability distributions of intra-molecular (bonded) interactions, and also creation of the numerical (tabulated) inputs for these interactions (via potential of mean force). Altogether, the routines extend the functionality in DL_POLY-4 to MD simulation of coarse-grain systems. 
Type Of Technology Software 
Year Produced 2015 
Open Source License? Yes  
Impact A new type of analyses and simulations has been enabled within DL_POLY-4 package, widening the range of its application to coarse-grain (CG) condensed/soft matter systems. The developed tools have enabled CG methodologies to the academic users of DL_POLY, e.g. the group of Prof. Mark Wilson, University of Durham; the group of Dr. Paola Carbone, University of Manchester. The dissemination of the outcomes is carried out at the biannual DL_Software workshops in the form of presentations and tutorials. 
URL http://www.ccp5.ac.uk/projects/ccp5_cg
 
Title Coarse Grain Modelling 
Description The software was designed to provide new software tools to allow those interested in modelling soft matter to understand and predict the phase behaviour and stability for systems where the numbers of atoms required are too large for atomistic MD and/or suffer from the time constraints of observing slowly evolving processes and hence require using a coarse grain (CG) approach. There are two aspects to the CG approach that has been undertaken: 1. A fully featured interface has been introduced between DL_POLY and VOTCA, the latter being the well-known nowadays Versatile Object-oriented Toolkit for Coarse-graining Applications (www.votca.org) introduced in 2009 by the theoretical group Prof. Kurt Kremer [J. Chem. Theor. Comp. 2009, vol. 5(12), p. 3211] and now being further developed at UI-UC, University of Cambridge and LANL. 2. A stand-alone tool for CG mapping - DL_CGMAP. This additional tool is aimed at providing the academic community using DL_POLY with a set of "in-house" utilities for coarse-graining and supplementary analysis of trajectories generated by DL_POLY. 
Type Of Technology Software 
Year Produced 2015 
Open Source License? Yes  
Impact The software has only recently been developed and is still be actively tested. 
URL http://www.ccp5.ac.uk/projects/ccp5_cg.shtml
 
Title DLWizard 
Description DLWizard graphically displays statistical outputs from DL_POLY_4. Helps users to extract and visualize STATIS file. Future versions may add more. 
Type Of Technology Software 
Year Produced 2016 
Open Source License? Yes  
Impact Few clicks, easy validation of the results. The author polished his gui development skills and c++ 
URL https://gitlab.com/drFaustroll/DLWizard
 
Title DL_ANALYSER - A general post-analysis tool for DL_POLY. 
Description This is a computer program package written in C that primarily serves as a support application software tool for DL_POLY MD simulation package. Following the same development philosophy as that of DL_FIELD, the main function of DL_ANALYSER is to carry out a variety of post analysis work on the trajectory files produced by the DL_POLY. It is also used to carry out multiple file format conversions. The program basically contains a collection of unified analysis tools that can produce a variety of results concurrently in a single-read through a collection of DL_POLY's trajectory files. 
Type Of Technology Software 
Year Produced 2015 
Impact Form part of DL_POLY/DL_FIELD workflow as an integrated molecular simulation module. Enable users to carry out a wide range of results analysis on their research work. 
URL https://www.ccp5.ac.uk/DL_ANALYSER
 
Title DL_FIELD 
Description DL_FIELD is a computer program package written in C that primarily serves as a support application software tool for the DL_POLY molecular dynamics simulation package. The primary functions of DL_FIELD are: (1) Force field model convertor: DL_FIELD converts user's atom models, in particular those of large complex biomolecular systems, into file formats that are recognisable and ready to run in DL_POLY_Classic, DL_POLY_3 and DL_POLY_4 programs with minimum user's intervention. This basically involves the conversion of a user's atomic configuration in simple xyz coordinates into identifiable atom types base on a particular user-selectable potential schemes and then automatically generate the DL_POLY configuration file (CONFIG), the force field file (FIELD) and a generic control file (CONTROL). (2) Force field editor: DL_FIELD allows user to edit or modify a particular force field scheme to produce a customised scheme that is specific to a particular simulation model. For instance, introduction of pseudo points and rigid body implementation to an otherwise standard potential scheme such as CHARMM or AMBER, etc. (3) Force field model repertoire: DL_FIELD has a consistent file structure format for all FF schemes and molecular structure definitions. It also allows user to easily expand the existing standard model library to include user-defined molecular model. (4) Full automatic atom typesetting (the DLF notation) and identification of chemical nature of atoms. 
Type Of Technology Software 
Year Produced 2015 
Open Source License? Yes  
Impact Widely distributed package including academia and industrial users. 
URL http://www.scd.stfc.ac.uk/SCD/research/app/ccg/software/DL_FIELD/40633.aspx
 
Title DL_MESO Version 2.6 
Description DL_MESO is a general purpose mesoscale simulation package developed by Michael Seaton for CCP5(link opens in a new window) under a grant provided by EPSRC. It is written in Fortran90 and C++ and supports both Lattice Boltzmann Equation (LBE) and Dissipative Particle Dynamics (DPD) methods. It is supplied with its own Java-based Graphical User Interface (GUI) and is capable of both serial and parallel execution. 
Type Of Technology Software 
Year Produced 2015 
Open Source License? Yes  
Impact Code used both in industry (e.g., Unilever) as well as in academia. 
URL http://www.scd.stfc.ac.uk/research/app/ccg/software/DL_MESO/40694.aspx
 
Title DL_MESO version 2.7 
Description DL_MESO is a general purpose mesoscale simulation package written in Fortran and C++. It supports both Lattice Boltzmann Equation (LBE) and Dissipative Particle Dynamics (DPD) simulations for a wide range of phenomena. It is supplied with its own Java-based Graphical User Interface (GUI) and is capable of both serial and parallel execution. Version 2.7 was released in December 2018. 
Type Of Technology Software 
Year Produced 2018 
Open Source License? Yes  
Impact DL_MESO is a CCP5 and UKCOMES flagship open-source software project available worldwide to academic and commercial researchers. The existence of this software has led to over 100 publications to date studying a wide range of phenomena (e.g. drug loading and release, self-assembly, membrane proton exchange) at the mesoscale using LBE and DPD modelling techniques. New developments in these mesoscopic methods (e.g. cascaded LBE) have been incorporated into DL_MESO in its role as a community code for UKCOMES, which aids dissemination to the wider academic community. More than 1600 academic licences have been granted for DL_MESO (460 for the previous version), while the codes have also been used in several industrial projects related to computer aided formulation and product manufacturing. 
 
Title DL_MONTE version 2.06 
Description Update of the general purpose Monte Carlo code DL_MONTE. 
Type Of Technology Software 
Year Produced 2018 
Open Source License? Yes  
Impact Improved functionality of DL_MONTE including cavity biasing and some bugs removed 
URL http://www.ccp5.ac.uk
 
Title DL_MONTE-2: an enhanced multipurpose Monte Carlo simulation package 
Description An extended, largely refactored version of DL_MONTE-1, enhanced by continuous optimisation and added new advanced methodologies, such as Free Energy difference and Phase Switch methods, but also quasi-2D (planar pore) geometry for simulation of constrained systems. 
Type Of Technology Software 
Year Produced 2015 
Open Source License? Yes  
Impact The DL_MONTE-2 project unveils the strengths of Monte Carlo simulation and also complements other software packages in the DL_Software suite (e.g. DL_POLY, DK_MESO, DL_FIELD etc). Since its launch in 2015, DL_MONTE-2 have already attracted over 50 dedicated users and have seen great success in a few recent showcasing events - the biannual DL_Software workshops as well as a separate DL_MONTE workshop held in Bath, April 2016. 
URL https://www.ccp5.ac.uk/DL_MONTE
 
Title DL_MONTE2 
Description General purpose Monte Carlo simulation of materials. Updated versions of the software were released In May 2016, August 2016 and Jan feb 2017. 
Type Of Technology Software 
Year Produced 2016 
Open Source License? Yes  
Impact The software has been improved through increased efficiency of the simulations and increased functionality. We have added a number of methods to calculate free energy differences such as umbrella sampling and lattice/phase switch Monte Carlo. 
URL https://ccpforge.cse.rl.ac.uk/gf/project/dlmonte2/
 
Title DL_POLY 4.09 released September 2018 
Description DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory 
Type Of Technology Software 
Year Produced 2018 
Impact see release notes 
URL https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx
 
Title DL_POLY 4.09.01 release 
Description DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory 
Type Of Technology Software 
Year Produced 2018 
Impact bug fixes 
URL https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx
 
Title DL_POLY 4.09.02 release 
Description DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory 
Type Of Technology Software 
Year Produced 2019 
Impact bug fixes 
URL https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx
 
Title DL_POLY 4.10 technical preview 
Description DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory 
Type Of Technology Software 
Year Produced 2018 
Impact major refactoring of the code to bring it in modern times. 
URL https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx
 
Title DL_POLY_4 - CHARMM Druder polarisation compatibility 
Description General Purpose Molecular Dynamics Program 
Type Of Technology Software 
Year Produced 2017 
Open Source License? Yes  
Impact Provides usability for CHARMM like models for self-polarisable force fields. 
URL http://www.ccp5.ac.uk/DL_POLY/
 
Title DL_POLY_4 - PLUMED integrability 
Description Integrability with a third party open source library for metadynamics methodology 
Type Of Technology Software 
Year Produced 2016 
Open Source License? Yes  
Impact Increased usability and offering to vast range of new methodology developed by other communities. 
URL http://www.ccp5.ac.uk/DL_POLY/
 
Title DL_POLY_4 - Shell (Druder) polarisation handled on multipolar level 
Description General Purpose Molecular Dynamics Program 
Type Of Technology Software 
Year Produced 2016 
Open Source License? Yes  
Impact The "Shell (Druder) polarisation handled on multipolar level" provide access to inclusion of more physics by accounting for induced polarisation in various materials models. 
URL http://www.ccp5.ac.uk/DL_POLY/
 
Title DL_POLy_4 support for Aten 
Description support for DL_POLY_4 to Aten. Visualizer and builder for atomic systems 
Type Of Technology Software 
Year Produced 2016 
Open Source License? Yes  
Impact DL_POLY_4 users now can use another graphical visualizer to visualize their trajectories and build their systems. 
URL https://github.com/trisyoungs/aten
 
Title GUI customization for Aten to be used for Chemistry in School Days in Daresbury Laboratory 
Description GUI customization for Aten to be used for Chemistry in School Days in Daresbury Laboratory Allows high school students to prepare input files to be run in simulation of materials for solar cells. 
Type Of Technology Software 
Year Produced 2016 
Open Source License? Yes  
Impact Used in 4 events during the open week in Daresbury Laboratory Two more events for a similary event in March 2017 
 
Title Py-ChemShell 
Description Py-ChemShell is the python-based version of the ChemShell multiscale computational chemistry environment, a leading package for combined quantum mechanical/molecular mechanical simulations. 
Type Of Technology Software 
Year Produced 2017 
Open Source License? Yes  
Impact An initial alpha release of Py-ChemShell was made in December 2017 and is now being tested in preparation for the first full release. 
URL http://www.chemshell.org
 
Title dlTables 
Description collection of python3 scripts to allow creation of table files for DL_POLY_4 for potentials unsupported by the code yet. 
Type Of Technology Software 
Year Produced 2016 
Open Source License? Yes  
Impact supporting Nathan Palmer from University of Birmingham in his PhD work. more users may find it useful. 
URL https://gitlab.com/drFaustroll/dlTables
 
Title microMD 
Description Very simple microCanonical fortran 2008 MD code. 
Type Of Technology Software 
Year Produced 2016 
Open Source License? Yes  
Impact The code was used internally in Hartree Centre for evaluating automatic parallelisation particle codes. and is considered for future inclusion in their portofolio of prototype codes. 
URL https://gitlab.com/drFaustroll/microMD/
 
Title scatola - python tool box for dlpoly 
Description is a collection of python scripts to analyse dlpoly outputs using simplified graphical interfaces and jupyter notebooks. 
Type Of Technology Software 
Year Produced 2018 
Open Source License? Yes  
Impact used by phd students very good feedback up to now. 
URL https://gitlab.com/drFaustroll/scatola
 
Company Name FORMERIC LIMITED 
Description Formeric Limited is an STFC Spinout Company with its registered office based in Didcot, Oxfordshire. Building upon previously carried out work on Computer Aided Formulation, Formeric will build a software platform to enable product design and development specialists (who are not necessarily experts in computational methods) to access and execute simulation and modelling tools without the need to worry about setting them up or to configure the computational infrastructure. 
Year Established 2019 
Impact None so far (founded in February 2019)
Website https://formeric.co.uk
 
Description "CCP5 Molecular Simulation Tools" (Invited Speaker), 25 April 2016, Faculty of Chemistry, University of Sofia, Bulgaria. 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Postgraduate students
Results and Impact "CCP5 Molecular Simulation Tools" (Invited Speaker),), 25 April 2016, Faculty of Chemistry, University of Sofia, Bulgaria.
Year(s) Of Engagement Activity 2016
 
Description "CCP5 Molecular Simulation Tools" (Invited Speaker), 7 December 2015, Faculty of Chemistry, University of Sofia, Bulgaria. 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Postgraduate students
Results and Impact "CCP5 Molecular Simulation Tools" (Invited Speaker),), 7 December 2015, Faculty of Chemistry, University of Sofia, Bulgaria.
Year(s) Of Engagement Activity 2015
 
Description "DL_POLY multipolar electrostatics methodology and results" (Invited Speaker), Beyond point charges: novel electrostatic developments in force fields, CECAM-HQ-EPFL, Lausanne, Switzerland, 4-7 April, 2016 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact 92. "DL_POLY multipolar electrostatics methodology and results" (Invited Speaker), Beyond point charges: novel electrostatic developments in force fields, CECAM-HQ-EPFL, Lausanne, Switzerland, 4-7 April, 2016
Year(s) Of Engagement Activity 2016
 
Description "DL_POLY multipolar electrostatics" (Invited Speaker), Advanced Potential Energy Surfaces, Division of Physical Chemistry, 252 National ACS Meeting, Philadelphia, PA, 21-25 August 2016. 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact 95. "DL_POLY multipolar electrostatics" (Invited Speaker), Advanced Potential Energy Surfaces, Division of Physical Chemistry, 252 National ACS Meeting, Philadelphia, PA, 21-25 August 2016.
Year(s) Of Engagement Activity 2016
 
Description "Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces" (Invited Speaker), June 14-18, 2015, Telluride Research Science Center, Telluride, Colorado, USA 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact N/A
Year(s) Of Engagement Activity 2015
 
Description "Four Day DL_SOFTWARE Workshop", 27-30 October 2015, NSCC, Guangzhou, China 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact DL_Software initiative funded by the CCP5/MCC/STFC and the British Council
Year(s) Of Engagement Activity 2015
 
Description "Technical, scientific and data challenges for Molecular Simulation", HPC Bulgaria, 100 years Anniversary of BAS, Borovets, Bulgaria 2-6 September 2019 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact HPC 2019 will be open by the Commissioner Mariya Gabriel, Mrs. Karina Angelieva - Deputy Minister of Education and Science, and Acad. Julian Revalski, President of the Bulgarian Academy of Sciences, by the Department of Parallel Algorithms, Institute of Information and Communication Technologies, Bulgarian Academy of Sciences, in cooperation with HPC & Quantum Technologies Unit at the European Commission, Institute of Mathematics and Informatics,Bulgarian Academy of Sciences, Bulgarian National Center for Supercomputing Applications.

Presented papers will be published as a volume in the Studies in Computational Intelligence Springer series (SJR 0.184), after reviewing, as a post conference publication.

The conference is dedicated to the 150th anniversary of the Bulgarian Academy of Sciences.
Year(s) Of Engagement Activity 2019
URL http://parallel.bas.bg/dpa/HPC_2019/
 
Description "Three Day DL_SOFTWARE Workshop and a Hack Day", 30 November-3 December 2015, STFC DL, UK 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact DL_Software activity flagshipped by CCP5 and MCC
Year(s) Of Engagement Activity 2015
URL http://www.ccp5.ac.uk/events/
 
Description "Three Day DL_SOFTWARE Workshop", 5-7 October 2015, University of Bristol, UK 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact DL-Software initiative - CCP5/MCC
Year(s) Of Engagement Activity 2015
URL http://www.ccp5.ac.uk/events/
 
Description 2017 RCUK-GCRF meeting 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other audiences
Results and Impact The purpose was to learn about the RCUK-GCRF scheme and explore future research funding opportunities via collaborative project with developing countries.
Year(s) Of Engagement Activity 2017
 
Description 2nd Conference on Multiscale Modelling of Condensed Phase & Biological Systems 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Conference on Multiscale modelling
Year(s) Of Engagement Activity 2016
URL https://eventbooking.stfc.ac.uk/news-events/second-ccpbiosimccp5-conference
 
Description 2nd DL_POLY Developers' Meeting 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Developers of DL_POLY met together and discussed future developments for the code.
Year(s) Of Engagement Activity 2018
URL https://www.ccp5.ac.uk/dlpolydev2
 
Description 3rd DL_POLY developers meeting. 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact 3rd dlpoly developers meeting happened in QMUL where few of the developers met and discussed about current state of the code and code improvements were done.
Was highlighted the critical aspect of the restrictive licensing the code has that hinders its impact in academia and industry.
Year(s) Of Engagement Activity 2019
URL https://www.ccp5.ac.uk/dlpdev3
 
Description ADDoPT Digital Design Showcase, The Clayton Hotel, London, 28/03/2019 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Industry/Business
Results and Impact Showcasing the work of DL_Software based work-flows on crystal dissolution for ADDoPT (Big Pharma)
Year(s) Of Engagement Activity 2019
URL https://www.addopt.org/events/events_list/showcase/
 
Description ARCHER MD training, 29 June-1 July 2015, University of Strathclyde, Scotland, UK 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact DL_POLY project - CCP5/MCC
Year(s) Of Engagement Activity 2015
URL http://www.archer.ac.uk/training/
 
Description Accelerating Codes on Intel processors 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Workshop dedicated to new developments in software tools for intel processors. Delivered lectures on numerical libraries.
Year(s) Of Engagement Activity 2018
URL https://www.hartree.stfc.ac.uk/Pages/Accelerating-codes-on-Intel-processors.aspx
 
Description Annual General Meeting 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Annual General Meeting with invited international speakers covering all areas of simulation
Year(s) Of Engagement Activity 2015
URL http://www.ccp5.ac.uk
 
Description Atoms at Play 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact An outreach talk on atoms, molecules and simulations given at the CCP5 Simulation School in Antofagasta, Chile, Summer 2019.
Year(s) Of Engagement Activity 2019
 
Description Big Bang NW 2019 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Schools
Results and Impact Big Bang North West will take place on 2nd July 2019 at Exhibition Centre Liverpool with a huge show floro full of insteractive, inspirational, hands-on STEM exhibitors from all sorts of businesses & organisations.
For 2019 we have increased our capacity to be able to welcome 8000 visitors on the day!

I was involved as a judge in the science competition, which selects teams for the next phase.
Year(s) Of Engagement Activity 2019
URL https://nearme.thebigbangfair.co.uk/view/?eve_id=1944
 
Description Bilateral International Meeting organised by the Royal Society and the French Academy of Sciences on 20-21 February 2019 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact BIMs are multidisciplinary meetings, designed to bring together outstanding early career scientists and senior scientists in an environment which encourages informal networking and discussion, and to explore opportunities for international and cross-disciplinary collaborations. BIMs are held in the UK and abroad, in partnership with strategically important partners in priority countries.

This meeting will provide established scientists in the fields of a) supercomputing in the physical sciences and, b) biomathematics the opportunity to meet and liaise with their peers. The researchers will work in topic-specific groups to learn about and discuss the latest developments and to promote connections between their institutions and in follow-up work to continue to advance their respective fields. We hope that the meeting will provide a continued venue for UK and French scientists to consider future collaborations whilst learning about the latest work in each other's universities and research institutions. Discussion sessions following each speaker and interdisciplinary breaks and plenary discussions will also examine potential intersections of the work of the participating scientists. In addition to lectures delivered by established scientists, the meeting will give early career scientists the opportunity to attend and present their own research during a poster session following the lectures on the first day of the meeting.

The invited talk will give an overview of the path of scientific software via the formation of computational communities in the UK with a link to supercomputing. It will continue with challenges in hardware advancements and in sustaining software creation in academic and public research organisations. Observations on how the academic eco-system reacts to these will be made. The talk will also present a general view of the software market evolution and the challenge of sustainability within, comparing and contrasting commercial and academic paths. The talk will also include a short review of the software knowhow within the group (Computational Chemistry).
Year(s) Of Engagement Activity 2018
URL https://royalsociety.org/science-events-and-lectures/for-scientists/
 
Description Bristol Chemshell training Feb 2019 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Tom Keal and You Lu gave a 2-day training course in the use of ChemShell for materials and biomolecular modelling to a group of 15 researchers at the University of Bristol
Year(s) Of Engagement Activity 2019
 
Description CCP-CryoEM / CCP-Biosim / CCP5 meeting, University of Leeds, 14 July 2017 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact The meeting was focused on the collaborative network development between the three CCP's involved: CCP-CryoEM / CCP-Biosim / CCP5, where I represented the CCP5 and the Computational Chemistry Group (the software development teams; STFC, SCD, Daresbury Laboratory). The direct outcome of the meeting, apart from the very instructive and engaging discussions (on using molecular simulations for analysis and interpretation of CryoEM data), was the later visit to Daresbury of Dr. Sarah Harris' research group (CCP-Biosim) and further, more focused and detailed discussion of their software development of and technical issues in finite element simulation of proteins. A fruitful conversation between the exerts from DL and Leeds, whose expertise spanned a broad spectrum of numerical modelling aspects, allowed for establishing a few approaches and practical pathways to solving the existing problems in finite element simulations.
Year(s) Of Engagement Activity 2017
URL https://theory.leeds.ac.uk/computational-biophysics-group/
 
Description CCP-SAS / CCP5 meeting, Cardiff University, 19-21 June 2017 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact The meeting was focused on the activities of the CCP-SAS (CCP for Small Angle Scattering data analysis) and extending its collaborative network, including the CCP5. The CCP5 was represented by me and Dr Chin Yong (STFC, SCD, Daresbury Laboratory). One of the outcomes was an lively and constructive discussion on the future perspectives of CCP-SAS and CCP5 collaboration, which would involve DL_POLY and DL_MONTE developer teams in the SASSIE project (providing atomistic simulation of SAS data). Another direct outcome of the meeting was Dr Chris Lorenz's (Physics, KCL) visit to Daresbury with a lecture on modelling of interactions and complexes between surfactants and testosterone based drugs.
Year(s) Of Engagement Activity 2017
URL http://www.ccpsas.org/about.html
 
Description CCP5 AGM 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact CCP5's AGM to highlight research in the CCP5 community & to develop new ideas/strategy for CCP5
Year(s) Of Engagement Activity 2016
 
Description CCP5 Software Tools: DL_FIELD and DL_ANALYSER, CCP-CompBioMed meeting 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Introduce software tools developed at CCP5 that may be of use for cheminformatics in medicinal chemistry.
Year(s) Of Engagement Activity 2018
 
Description CCP5 Sponsored Industry Day (joint with the RSC) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Joint Industry Day with invited speakers from a wide range of industries
Year(s) Of Engagement Activity 2016
 
Description CCP5 Summer School 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact CCP5 Summer School covering all aspects of simulation.
Year(s) Of Engagement Activity 2015
URL http://www.ccp5.ac.uk
 
Description CCP5 Summer School 2016 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact To teach the fundamentals of computer simulation to 1st year postgraduate students over a 10 day period. More advanced tutorials were undertaken in Biological Simulation, Mesoscale Simulation and Ab initio calculations.
Year(s) Of Engagement Activity 2016
URL https://www.ccp5.ac.uk/events
 
Description CCP5 Summer School 2017 - 9-18 July 2017 @ University of Lancaster 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact CCP5 Summer School was organised for the second year at University of Lancaster, in July 2017 for 10 days and was attended by 67 participants, from all over the world. Dr. Alin Elena took over from Dr. John Purton the running and organisational responsibilities for the school. The school involved not only distinguished academic speakers but also trainers and lecturers from other CoSeC consortia such as HEC-MCC, UKCOMES, CPUK and CCP5.
Year(s) Of Engagement Activity 2017
URL https://www.ccp5.ac.uk/summer_school_2017
 
Description CCP5 Summer School 2018 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact CCP5 summer school is the flagship event of CCP5 going back to late 1980. Students get exposed to basic methods of molecular simulations followed by advanced courses.
Year(s) Of Engagement Activity 2018
URL https://www.ccp5.ac.uk/summer_school_2018
 
Description CCP5 Summer School 2018 Introduction to Modern Fortran 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact CCP5 Summer School is a flagship event of the network going back to late 1980. The series of lecture delivered introduced the students to programming using Modern Fortran
Year(s) Of Engagement Activity 2018
URL https://www.ccp5.ac.uk/summer_school_2018
 
Description CCP5 Workshop for Experimentalist and Industrialists @ Diamond 5-7 November, 2018 : DL_Software, DL_POLY & Molecular Simulation talk. 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Industry/Business
Results and Impact CCP5 Workshop for Experimentalist and Industrialists @ Diamond 5-7 November, 2018. The purpose of this activity was to introduce researchers, who are not very familiar with the modelling and simulation capabilities and initiatives within CCP5
Year(s) Of Engagement Activity 2018
URL http://ccp5.ac.uk
 
Description CCP5 sponsored workshop on Dissipative Particle Dynamics (University of Manchester) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact A workshop to bring together practitioners of Dissipative Particle Dynamics (DPD) to discuss uses and developments of this mesoscopic simulation method, mainly focussing on parameterisation challenges in representing real chemical systems. 30 people from academia and industry attended in person and 11 additional people attended virtually. Four invited talks and six contributed talks were given, leading to a guided discussion session.
Year(s) Of Engagement Activity 2016
 
Description CCP5-AGM 2018 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Presentation of the work in collaboration with IBM research lab (Zurich) and University of Liverpool, published in Nature Nanotechnology (https://doi.org/10.1038/s41565-018-0087-1
DO)
Year(s) Of Engagement Activity 2018
URL http://www.confercare.manchester.ac.uk/events/ccp5-agm2018/
 
Description CCP5/CCP9 workshop - Simulation and modelling of nuclear materials 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact This was a joint Meeting between CCP5 and CCP9 to discuss atomistic modelling of nuclear materials and highlight the overlap between the two CCP's in this area. There were approximately 30 attendees including postgraduate students, PDRA's, academic staff and industry representatives.
Year(s) Of Engagement Activity 2018
URL https://www.ccp9.ac.uk/node/1557
 
Description CCP5/CCPBioSim Molecular Simulation and Training School - Materials and Biomolecules, 13-17 May 2019, Universidad Católica del Norte, Antofagasta, Chile 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Computational methods are a powerful tool that can be used to tackle problems inherent to research in all areas of natural sciences and engineering. They can be applied in fields such as material discovery, chemistry of reactions, biological processes and drug design among others. The versatility and wide range of applications of molecular simulations has led to these techniques being considered as the third methodology together with experiments and theoretical work to study processes in many areas of the physical sciences.
This school has as a main goal to provide researchers, PhD and Master students with training on the use of computational techniques used to simulate molecular systems. This school is intended mainly for newcomers to the science of molecular simulations and will provide a comprehensive introduction to the methodology, practical sessions and examples oriented to show the versatility of these methods. The practical sessions will give the attendees practice in internationally leading simulation codes which are free to use.
Year(s) Of Engagement Activity 2019
URL https://www.ccp5.ac.uk/cs2019/
 
Description CCP5/CCPBioSim/MCC/UKCOMES DL_Software School 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Around 20 students attended the school, at the end of the school their awareness about our software was increased.
Year(s) Of Engagement Activity 2018
URL https://www.ccp5.ac.uk/ccp5-ccpbiosim-school
 
Description CECAM Electronic Structure Libraries 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact The evolutionary pressure on electronic structure software development is greatly increasing, due to the emergence of new paradigms, new kinds of users, new processes, and new tools. Electronic structure software complexity is consequently also increasing, requiring a larger effort on code maintenance. Developers of large electronic structure codes are trying to relieve some complexity by transitioning standardized algorithms into separate libraries [BigDFT-PSolver, ELPA, ELSI, LibXC, LibGridXC, etc.]. This paradigm shift requires library developers to have a hybrid developer profile where the scientific and computational skill set becomes equally important. These topics have been extensively and publicly discussed between developers of various projects including ABINIT, ASE, ATK, BigDFT, CASTEP, FHI-aims, GPAW, Octopus, Quantum Espresso, SIESTA, and SPR-KKR.

High-quality standardized libraries are not only a highly challenging effort lying at the hands of the library developers, they also open possibilities for codes to take advantage of a standard way to access commonly used algorithms. Integration of these libraries, however, requires a significant initial effort that is often sacrificed for new developments that often not even reach the mainstream branch of the code. Additionally, there are multiple challenges in adopting new libraries which have their roots in a variety of issues: installation, data structures, physical units and parallelism - all of which are code-dependent. On the other hand, adoption of common libraries ensures the immediate propagation of improvements within the respective library's field of research and ensures codes are up-to-date with much less effort [LibXC]. Indeed, well-established libraries can have a huge impact on multiple scientific communities at once [PETSc].

In the Electronic Structure community, two issues are emerging. Libraries are being developed [esl, esl-gitlab] but require an ongoing commitment from the community with respect to sharing the maintenance and development effort. Secondly, existing codes will benefit from libraries by adopting their use. Both issues are mainly governed by the exposure of the libraries and the availability of library core developers, which are typically researchers pressured by publication deliverables and fund-raising burdens. They are thus not able to commit a large fraction of their time to software development.

An effort to allow code developers to make use of, and develop, shared components is needed. This requires an efficient coordination between various elements:

- A common and consistent code development infrastructure/education in terms of compilation, installation, testing and documentation.
- How to use and integrate already published libraries into existing projects.
- Creating long-lasting synergies between developers to reach a "critical mass" of component contributors.
- Relevant quality metrics ("TRLs" and "SRLs"), to provide businesses with useful information .

This is what the Electronic Structure Library (ESL)[esl, esl-gitlab] has been doing since 2014, with a wiki, a data-exchange standard, refactoring code of global interest into integrated modules, and regularly organizing workshops, within a wider movement lead by the European eXtreme Data and Computing Initiative [exdci].
Year(s) Of Engagement Activity 2020
URL https://www.cecam.org/workshop-details/85
 
Description CECAM Electronic Structure Library Workshop February 2018 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Electronic structure methods and software still overwhelmingly work on a paradigm of separate complete programs [1] that are self-contained and depend only on the compiler and a few basic libraries. Because of this, most of the large code developments independently maintain routines providing overlapping functionalities and make use of non-universal data formats. Furthermore, the complexity of the separate programs keeps on growing, in order to keep up with developments in the theory as well as in computer hardware. This makes it increasingly difficult for scientists to contribute new ideas built on top of everything that is already known, without becoming deeply involved with the development of a specific package. In practical terms, this also limits the incentive for effective communication between scientists in the same field but involved in different codes, since technically separate solutions to the same conceptual problems must eventually be sought.

At the moment it is widely recognized in the community that these are important, yet unsolved, problems. There have been and there are a few notable efforts to go beyond the traditional paradigm by producing communal software and libraries that are agnostic to the specific electronic structure code in which they are used. Examples include visualization [2], symmetry analysis [3], the computation and use of maximally-localized Wannier functions [4], libraries for exchange and correlation [5], and data structures and standards [6,7]. The success of these particular examples may be partly attributed to the fact that they perform operations that are fairly loosely coupled to the main electronic structure code and, therefore, can be relatively easily abstracted.
Year(s) Of Engagement Activity 2018
URL https://www.cecam.org/workshop-1425.html
 
Description CECAM Electronic Structure Library Workshop January 2019 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact The evolutionary pressure on electronic structure software development is greatly increasing, due to the emergence of new paradigms, new kinds of users, new processes, and new tools. The large feature-full codes that were once developed within one field are now undergoing a heavy restructuring to reach much broader communities, including companies and non-scientific users[1]. More and more use cases and workflows are performed by highly-automated frameworks instead of humans: high-throughput calculations and computational materials design[2], large data repositories[3], and multiscale/multi-paradigm modeling[4], for instance. At the same time, High-Performance Computing Centers are paving the way to exascale, with a cascade of effects on how to operate, from computer architectures[5] to application design[6]. The disruptive paradigm of quantum computing is also putting a big question mark on the relevance of all the ongoing efforts[7].

All these trends are highly challenging for the electronic structure community. Computer architectures have become rapidly moving targets, forcing a global paradigm shift[8]. As a result, long-ignored and well-established software good practices that were summarised in the Agile Manifesto[9] nearly 20 years ago are now adopted at an accelerating pace by more and more software projects[10]. With time, this kind of migration is becoming a question of survival, the key for a successful transformation being to allow and preserve an enhanced collaboration between the increasing number of disciplines involved. Significant efforts of integration from code developers are also necessary, since both hardware and software paradigms have to change at once[11].
Year(s) Of Engagement Activity 2019
URL https://www.cecam.org/workshop-1640.html
 
Description ChemShell Training 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Industry/Business
Results and Impact Training of Johnson Matthey in use of the ChemShell code
Year(s) Of Engagement Activity 2015
 
Description ChemShell training at Imperial College (DL_SOFTWARE workshop) - December 2019 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Tom Keal and You Lu gave ChemShell training as part of the DL_SOFTWARE workshop held at Imperial College, and discussed plans for future research with the trainees.
Year(s) Of Engagement Activity 2019
 
Description Code Modernisation for INTEL Multi Core and Xeon Phi Architectures - 25-28 April 2016 @ IICT, BAS, Sofia, Bulgaria 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Code Modernisation for INTEL Multi Core and Xeon Phi Architectures - 25-28 April 2016

Event: This technical training school was organised by National Center for Supercomputing Applications (NCSA) in assistance with INTEL (UK) and Science and Technologies Facilities Council (STFC, UK). It was held at the Institute of Information and Communication Technologies, Bulgarian Academy of Sciences (Sofia).

Target: The school was aimed at final year master students, PhD students, and young researchers in computational sciences and engineering, interested in applying the emerging technologies on high performance computing to their research.

Contents: The school focused on software modernisation techniques needed for the next generation of supercomputers with highly dense parallel architectures, both homogeneous (INTEL Xeon) and hybrid with acceleration co-processor (INTEL Xeon Phi). The school program comprised of lectures and training exercises (labs) to address the crucial aspects of both the implementation of new HPC applications as well as the re-factoring of existing ones. INTEL committed two trainers and arranged for training laptops with a dedicated network switch and two INTEL XeonPhi servers.

Pre-requisites: Knowledge of parallel computer architectures, parallel programming with MPI and/or OpenMP with Fortran and/or C programing languages within a linux shell environment.

Lecturers: The lecturers included both INTEL professionals as well as experienced research software engineers (RSEs) from the UK and Bulgaria.
• Stephen Blair-Chappell (INTEL, UK)
• Victor Gamayonov (INTEL, UK)
• Dr. Alin-Marin Elena (STFC Daresbury Laboratory, UK)
• Dr. Michael Seaton (STFC Daresbury Laboratory, UK)
• Dr. Ilian Todorov (STFC Daresbury Laboratory, UK)
• Dr. Peicho Petkov (NCSA, Bulgaria)

Outcome: The presented software engineering techniques for high productivity languages complemented the more traditional lectures on parallel programming, to allow for the implementation and continual modernisation of applications that needed to be maintained across complex and fast evolving HPC architectures.

The school was attended by over 30 participants, half of which seasoned researchers and academics from BAS, the University of Technology (Sofia) and the Faculty of Physics at the University of Sofia, and half students from the aforementioned Universities . The school was also transmitted to 25 students at the University of Technology in Plovdiv. There were commercial software companies attendees from (Rila Solutions, Bulgaria).

The school was very popular and received very well which necessitated the organisation of a second school to affirm the newly trained skills, expand them and train further skills by targeting better the attendees' demand.
Year(s) Of Engagement Activity 2016
URL https://events.prace-ri.eu/event/571/?filterActive=1&showDate=26-April-2016&showSession=25
 
Description Computer Simulation for the Industrialist & Experimentalist 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact This meeting introduced simulation techniques to experimentalist and industrialists. It took place at DIAMOND.
Year(s) Of Engagement Activity 2016
 
Description Continuous Integration for DL_POLY_4 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Modern practices of continuous integration were presented to DL_POLY developers community. Expectation is some of them will adopt them in their workflow.
Year(s) Of Engagement Activity 2017
URL https://www.ccp5.ac.uk/dlpolydev
 
Description Continuous Integration for DL_POLY_4 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Continuous integration is a modern and powerful technique to develop sustainable software. I presented the usage of the method in the context of a well established scientific code at the workshop hosted at Imperial College London. Workshop was attended by practitioners in the field but also by policy makers at university and national levels
Year(s) Of Engagement Activity 2017
 
Description DL ChemShell training January 2019 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Tom Keal and You Lu gave ChemShell training to a group of 6 researchers from UCL
Year(s) Of Engagement Activity 2019
 
Description DL_CGMAP Training 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Training in coarse graining approaches in molecular modelling
Year(s) Of Engagement Activity 2015
 
Description DL_MESO: The UK's DPD Vehicle for Academic and Industrial Collaboration, EMMC-CSA Workshop on Industrial impact of materials modelling, 8-10 July 2019 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Objectives of the workshop
The rapid evolution of current technologies requires continuous development of improved materials in a wide range of industrial sectors. In this view, materials modelling techniques have the potential to serve as valuable and powerful means to accelerate industrial innovation. For this reason, the European Commission, through the European Materials Modelling Council, is strongly committed to promote the uptake of materials modelling by the European industry. To this goal, networking and collaboration among the different European stakeholders involved in the materials development sector - e.g. academic model developers, software owners, Translators (consultants) and end users - is to be promoted. Improved collaboration helps to identify critical areas needing development, possible bottlenecks for the adoption and use of materials models and to design proper strategies for more efficient exploitation and further development of materials models.

The objective of this meeting is therefore to gather a consistent number of experts (around 70) from the different stakeholders interested/involved in materials development, and provide a discussion platform for industrial requirements as compared to state-of the-art modelling techniques. The ambition of the workshop is to cover the more relevant aspects which are critical to the widespread adoption of materials modelling techniques in industry. To this, six thematic sessions are organized and will cover: 1) state-of-the-art modelling techniques and guidelines for further model developments; 2) the perspective of the European software owners/developers; 3) the economic impact of materials modelling on industrial innovation; 4) strategies for improving the two-way transfer of knowledge between academia and industry - i.e. Translators and their training requirements; 5) interoperability requirements and frameworks - e.g. ontologies - for integration of models and software. Finally, a special session will be dedicated to the discussion of the potential of artificial intelligence in the framework of materials modelling, with particular emphasis on the benefit for high-throughput simulations, big data and their mining - e.g. data-driven modelling - and industrial automation towards Industry 4.0.
Year(s) Of Engagement Activity 2019
URL https://emmc.info/events/emmc-torino2019/
 
Description DL_MONTE Project Workshop - 19-21 April 2017 @ University of Bath 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact The event attracted 25 participants for UK and EU academia.
Year(s) Of Engagement Activity 2017
URL http://www.bath.ac.uk/imi/events/index.html
 
Description DL_MONTE Workshop, 18-21 April 2016 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact The workshop was to showcase the development and usage of the DL_MONTE-2 Monte Carlo simulation package. I am one of the lead developers of it and presented a lecture and tutorials on using Free Energy evaluation methods in DL_MONTE-2. The workshop was a great success, and attracted 25 participants who benefited from learning the methodologies and workflows of our advanced simulation package. It sparkled discussions on further development as well as new applications of the Monte Carlo methods and, in particular, DL_MONTE that would be useful for academics and industry. We, as a team, also gained insights from the users' input on their demands for new features and extra functionality, which we have taken into account and included in our further plans. The participants also received one-to-one tuition focused on their practical case studies.
Year(s) Of Engagement Activity 2016
URL https://www.ccp5.ac.uk/DL_MONTE
 
Description DL_MONTE workshop 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact 25 Postgraduate and PDRA's attended DL_MONTE workshop. Attendees were instructed on the use of DL_MONTE and the application of Monte Carlo to computational science.
Year(s) Of Engagement Activity 2020
URL https://www.eventbrite.co.uk/e/monte-carlo-simulation-with-dl-monte-tickets-82228701259#
 
Description DL_POLY CECAM Extended Software Development Workshop for Atomistic, Meso- and Multiscale Methods on HPC Systems, 6-7 Sep 2018 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact DL_POLY CECAM Extended Software Development Workshop for Atomistic, Meso- and Multiscale Methods on HPC Systems.
Year(s) Of Engagement Activity 2018
 
Description DL_POLY'S 25TH ANNIVERSARY SPECIAL MEETING- 3rd November 2017 @ Chicheley Hall 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact The event was organised to celebrate the DL_POLY project anniversary and its successes with former and current project contributors and stakeholders.

Molecular Simulation Special Issue

To celebrate the project anniversary we have organised a Molecular Simulation special issue "DL_POLY: Twenty five years of molecular dynamics evolution". The papers will be refereed and will focus on modelling, methodology or numerical/algorithm/software developments related to or carried out with the help of DL_POLY (or its spinoffs DL_MULTI, DL_MESO_DPD). We are looking for high standard unpublished research as well as new angle reflections and summaries of recently published research (with appropriate citations and acknowledgements to originally published work)

Submission Site
Information for authors
The submission deadline is at the end of January 2018.

PROGRAMME
3 November 2017

08.30-09.00 Registration with Tea/Coffee

09.00-09.05 Official opening (Ilian Todorov)

Chair: Ilian Todorov

09.05-09.35 Prof. Martin Dove (QMUL) - Molecular dynamics simulations of carbon capture by porous hybrid materials

09.40-10.10 Dr. Patrice Bordat (University of Pau) - Solvation and free energy module implemented in DL_POLY: Study for a preferential CO2/CH4 adsorption in silica monoliths

10.15-10.35 Tea/Coffee Break

Chair: Tim Forester

10.40-11.10 Prof. John Harding (University of Sheffield) - Understanding biomineralisation: what has DL_POLY ever done for us?

11.15-11.45 Dr. Simone Melchionna (ISC-CNR) - Proteins and multiscale biology: the long time legacy of DL_POLY

11.50-12.20 Prof. Richard Catlow (UCL/University of Cardiff) - Molecular dynamics in Catalytic systems

12.25-13.25 Lunch

Chair: Maurice Leslie

13.30-14.00 Dr. Kostya Trachenko (QMUL) - Using DL_POLY to understand radiation damage effects and soft matter (glasses, liquids, supercritical fluids)

14.05-14.35 Dr. P.-L. Chau (Institut Pasteur) - General Anaestheics and Membrane Interactions

14.40-15.10 Dr. David Quigley (University of Warwick) - The Hackademic Approach to Simulations with DL_POLY

15.10-15.30 Tea/Coffee Break

Chair: Neil Allan

15.35-16.05 Prof. Steve Parker (University of Bath) - Atomistic Simulations of Oxide and Mineral Interfaces

16.10-16.40 Prof. Martyn Guest (University of Cardiff) - DL_POLY - A Performance Overview; Analysing, Understanding and Exploiting available HPC Technology

16.45-17.25 Closing Remarks by Prof. William Smith - A Short History of DL_POLY
Year(s) Of Engagement Activity 2017
URL https://www.ccp5.ac.uk/events/dl_poly_25
 
Description DL_Software Hackday - Imperial College - 1 day 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Enable participants to understand model setup procedures in order to speed up their research work.
Provide advice and assistance how to modify DL_Software to meet their research needs.
Year(s) Of Engagement Activity 2016
URL https://www.ccp5.ac.uk/events
 
Description DL_Software Hackday - QMUL - 1 Day 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact This is a technical DL_Software workshop aim specifically for anyone who is interested to modify the existing DL_Software codes and tailor to their specific needs for their project work. Attendees will be given opportunity to interact directly with developers that will offer guidance and direction to accomplish this.

In addition, the Hack Day is also reserved for those who may be interested to seek advice and help in various aspects of computational work that make use of DL_Software. For instance, simulation setup and model development, work flow scriptings such as job submissions, etc.
Year(s) Of Engagement Activity 2017
URL https://www.ccp5.ac.uk/events/
 
Description DL_Software Lecture @ CCP5/CCP_BIOSIM MOLECULAR SIMULATION AND SOFTWARE TRAINING SCHOOL - MATERIALS AND BIOMOLECULES (UNIVERSIDAD DEL NORTE, BARRANQUILLA, COLOMBIA DATE: 25 - 29 JUNE 2018) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Computational methods are a powerful tool that can be used to tackle problems inherent to research in all areas of natural sciences and engineering. They can be applied in fields such as material discovery, chemistry of reactions, biological processes and drug design among others. The versatility and wide range of applications of molecular simulations has led to these techniques being considered as the third methodology together with experiments and theoretical work to study processes in many areas of the physical sciences.
The CCP5/CCP_BioSim Molecular Simulation and Software Training School - Materials and Biomolecules, has as a main goal to provide researchers, PhD and Master students with training on the use of computational techniques used to simulate molecular systems. This school is intended mainly for newcomers to the science of molecular simulations and will provide a comprehensive introduction to the methodology, practical sessions and examples oriented to show the versatility of these methods. The practical sessions will give the attendees practice in internationally leading simulation codes which are free to use.
Year(s) Of Engagement Activity 2018
URL https://www.ccp5.ac.uk/ccp5-ccpbiosim-school
 
Description DL_Software Modelling Capability - CCP-SAS Meeting 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Introduce DL_Software modelling capability to the CCP-SAS community. Cardiff University, June 2017
Year(s) Of Engagement Activity 2017
 
Description DL_Software Training - Daresbury Laboratory - 3 days 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Appreciation in providing advice and help in setting up and running simulations for the participants' research projects.
Enable participants to use DL_Software to carry out their research work.
Year(s) Of Engagement Activity 2016
URL https://www.ccp5.ac.uk/events
 
Description DL_Software Training - Imperial College - 2 days 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Appreciation in providing advice and help in setting up and running simulations for the participants' research projects.
Enable participants to use DL_Software to carry out their research work.
Year(s) Of Engagement Activity 2016
URL https://www.ccp5.ac.uk/events
 
Description DL_Software Training - QMUL - 3 days 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Provide software training and tuition to existing and potential users, giving opportunities to interact with the software developers.
Provide advice in setting up and running participant's own project work.

This event encourages the participant to have confidence to use DL_Software in their project work.
Year(s) Of Engagement Activity 2017
URL https://www.ccp5.ac.uk/events/
 
Description DL_Software Training December 2018 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Recurrent training program for CCP5 Software packages. At the end the participants become aware of our software.
Year(s) Of Engagement Activity 2018
 
Description DL_Software Training Workshop - 9-22 February 2018 @ STFC-DL 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact The workshop was organised on behalf of CCP5 and included presenters from CCP5 and HEC-MCC funded staff within my group as well as collaborators based at ISIS and University of Bath. The event was well attended, 24 participants, with audience from UK universities as well as students from South Africa, Cameroon, Greece, Spain and Japan. The second day we held a poster evening where 16 participants brought their posters to advertise their academic research.
Year(s) Of Engagement Activity 2018
URL http://www.ccp5.ac.uk/events/training_workshop_2018_daresbury.shtml
 
Description DL_Software training @ Strathclyde University - 13-15 September 2017 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact A DL_Software and Hack Day event attracted 15 participants.
Year(s) Of Engagement Activity 2017
URL https://www.ccp5.ac.uk/node/222
 
Description DL_Software training workshop, Imperial College, 4-6 December 2019 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact A two day and a half training in using DL_POLY/DL_FIELD/DL_MESO and Chemshell will take place between 4 and 6th December 2019 at imperial College, White City Campus, London.

This will be a gentle introduction to the above codes with a mixture of lectures and practicals.



PROGRAMME


4th December

12:00-13:00 Registration/Lunch
13:00-15:00 DL_POLY 1
15:00-15:30 Coffee
15:30-17:30 DL_POLY 2

5th December

9:00-10:30 DL_POLY 3
10:30-11:00 Coffee
11:00-12:30 DL_FIELD 1
12:30-14:00 Lunch

14:00-15:30 DL_FIELD 2
15:30-16:00 Coffee
16:00-17:30 DL_MESO 1

6th December

9:00-10:30 DL_MESO 2
10:30-11:00 Coffee
11:00-12:30 ChemShell 1
12:30-14:00 Lunch

14:00-15:30 ChemShell 2
15:30-16:00 Coffee
16:00-17:30 ChemShell 3



Lecturers

Ilian Todorov, Daresbury Laboratory

Thomas Keal, Daresbury Laboratory

Michael Seaton, Daresbury Laboratory

Chin Yong, Daresbury Laboratory

Alin M Elena, Daresbury Laboratory

You Lu, Daresbury Laboratory


ORGANISERS
Dr Clotilde Cucinotta, Imperial College London

Dr Alin Elena, Daresbury Laboratory



REGISTRATION
Registration is free but required. Acceptance is done on a first come first served basis. Places will be limited to 25 so register early to avoid dissapointment.

Registration is closed. Registration deadline is 1st December 2019.
Year(s) Of Engagement Activity 2019
URL https://www.ccp5.ac.uk/trainDec2019
 
Description DL_Software workshops, biannual 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Biannual DL_Software workshop(s) are aimed at postgraduate students and professional researchers (from both academia and industry) who are either using or intend to use in the future the CCP5 supported software packages and tools, such as DL_POLY, DL_MESO, DL_MONTE, DL_FIELD, DL_CGMAP etc. My contribution to these workshops has been twofold: (i) presentation of two flagship projects and the associated software, DL_CGMAP (2014 - 2017) and DL_MONTE-2 (2015 - 2018); (ii) practical tutorials in the usage of the respective software for the workshop attendees. The purpose was to raise the (potential) users' awareness about the CCP5/DL software as well as provide training to the national and international students and active researchers.
Year(s) Of Engagement Activity 2014,2015,2016,2017,2018
URL https://www.ccp5.ac.uk/software
 
Description DL_Software:: DL_POLY introduction and training - PRACE Winter School 2018 - Winter School on Computational Chemistry, Biochemistry and Medicinal chemistry - Methods and Tools, NCSA, Bulgaria, 26-29 November 2018 (invited speaker) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact The School aims to discuss the methodologies, numerical methods and their implementation used by the state-of-the-art codes in the HPC environment. The use of Computational (incl. HPC) methods and tools in the fields of Chemistry, Biochemistry and Materials science, areas in which the academics in Bulgaria have shown visible progress recognized globally will be demonstrated and exposed.

The attendants will learn the different techniques and their implementation in various codes, as well as will acquire the results that can be attained on the most recent HPC architectures. A particular focus will be the next technological developments and the possibilities that will be opened to chemists, biochemists and material scientists. Conditions for discussion and interaction with lecturers will be provided.

We shall bring the experiences of the UK's Hartree Centre and the STFC Scientific Computing Department to show that knowledge exchange between scientists with different academic experience and between academia and industry is the facilitation process for setting collaborative projects in which academic and industrial interests, experiments, HPC modeling and application development meet to provide drive for one another.

A number of examples where the use of HPC modeling has been essential in solving scientific problems at atomic and molecular level will be present.

A basic introduction and training in some of the HPC applications developed at Daresbury Laboratory, relevant to collaborative projects of both academic and industrial nature it will also be provided.

The program is free of charge (not including travel and accommodation). For the hands-on sessions, participants are expected to bring their own laptops.

Applications are open to researchers, academics and industrial researchers residing in PRACE member countries, and European Union Member States and Associated Countries. All lectures and training sessions will be in English.
Year(s) Of Engagement Activity 2018
URL http://scc.acad.bg/ncsa/index.php/en/levents/prace-winter-school-2018
 
Description DOW 2016 
Form Of Engagement Activity Participation in an open day or visit at my research institution
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Public/other audiences
Results and Impact Daresbury Open Week - demonstrating STFC research and Technology
Year(s) Of Engagement Activity 2016
URL http://www.stfc.ac.uk/public-engagement/activities-for-the-public/visit-daresbury-laboratory/daresbu...
 
Description Daresbury Laboratory Open Day October 2018 
Form Of Engagement Activity Participation in an open day or visit at my research institution
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Schools
Results and Impact Open Days at the lab have a long tradition supported by the PE team here. During the day I had to demonstrate school kids and general public the benefits of telescopes for science and beyond.
Year(s) Of Engagement Activity 2018
 
Description Dr Chris Lorenz (Physics, KCL) day visit to Daresbury Laboratory, 23 Oct 2017 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact I organised Dr Chris Lorenz (Physics, KCL) visit to Daresbury with a lecture on modelling of interactions and complexes between surfactants and testosterone based drugs. Fruitful discussions, involving a few researchers from CCG/SCD, Hartree Centre and IBM, followed and a collaboration (between Dr Lorenz group and CCG) on Coarse-Grain simulation of surfactants and drug molecules has been envisaged.
Year(s) Of Engagement Activity 2017
URL http://www.ccp5.ac.uk/projects/ccp5_cg
 
Description Dr. S. Harris research group (CCP-Biosim, University of Leeds) day visit to Daresbury Laboratory, 29 Nov 2017 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact I organised and coordinated Dr. Sarah Harris' research group (CCP-Biosim) day visit to Daresbury, which included a lecture and a detailed discussion of their software development of and technical issues in finite element simulation of proteins. A fruitful conversation between the exerts from DL and Leeds, whose expertise spanned a broad spectrum of numerical modelling aspects, allowed for establishing a few approaches and practical pathways to solving the existing problems in finite element simulations.
Year(s) Of Engagement Activity 2017
URL https://theory.leeds.ac.uk/computational-biophysics-group/
 
Description Empirical Valence Bond method within DL-POLY 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other audiences
Results and Impact The purpose was to discuss various strategies for the development of the DL-POLY code. I gave a presentation about the Empirical Valence Bond method and the plan for its future implementation within DL-POLY.
Year(s) Of Engagement Activity 2017
 
Description Enabling Software Scalability and Performance on INTEL Xeon and Xeon Phi Platforms - 15-17 December 2016 @ IICT, BAS, Sofia, Bulgaria 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Enabling Software Scalability and Performance on INTEL Xeon and Xeon Phi Platforms - 15-17 December 2016

Event: This follow-up, technical training workshop was organised by National Center for Supercomputing Applications (NCSA) in assistance with INTEL (UK), Bayncore (UK), Science and Technologies Facilities Council (STFC, UK) and Rila Solutions (Bulgaria). It was held at the Institute of Information and Communication Technologies, Bulgarian Academy of Sciences (Sofia).

Target: The workshop was designed for research software engineers (RSEs) from industry, institutes and academia.

Contents: In order to gain the maximal possible performance of the massively parallel heterogeneous systems and to ensure high scalability of the applied programs, the software engineers need to have in-depth knowledge of translators, libraries, tools and utilities.

This a follow-up event focused on specific needs as identified by the previous event:
• Tips and tricks to warrant parallel efficiency on Xeon Phi - Multi-threading mode and common MPI/OpenMP techniques
• Techniques and facilities for overlapping computations and communications;
• Minimising time to access and exchange of data between XeonPhi and main memory
• Techniques and tools for minimisation at time for communications between Xeon Phi cores
• One Sided Programming and Partitioned Global Address Space (PGAS) with MPI.
The workshop program followed the usual format of lectures and training exercises (labs) to address the above needs. INTEL (UK), Bayncore (UK) and Rila Solutions (Bulgaria) committed a trainer each and INTEL (UK) arranged for training laptops with a dedicated network switch and two INTEL XeonPhi servers.

Pre-requisites: Knowledge of parallel computer architectures, parallel programming with MPI and/or OpenMP with Fortran and/or C programing languages within a linux shell environment. INTEL tools and libraries.

Lecturers:
• Stephen Blair-Chappell (Bayncore, UK)
• Victor Gamayonov (INTEL, UK)
• Dr. Alin-Marin Elena (STFC Daresbury Laboratory, UK)
• Dr. Ilian Todorov (STFC Daresbury Laboratory, UK)
• Dr. Valentine Pavlov (Rila Solutions, Bulgaria)

Outcome: Presented were a selected range of specialised software engineering techniques, libraries, tools and utilities for RSEs using C and Fortran on INTEL XeonPhi architectures.

The workshop was attended by over 30 participants, most of which seasoned researchers and academics from BAS, the University of Technology (Sofia and Plovdiv), a few advanced students and a software engineer delegate from the Macedonian Academy of Sciences. There were commercial software companies attendees from (Rila Solutions, Bulgaria).

The workshop proved quite popular again and was received extremely well with a request by the attendees for a follow up workshop to demonstrate skills in practice on a successful academic projects by RSEs.
Year(s) Of Engagement Activity 2016
URL https://events.prace-ri.eu/event/574/
 
Description Endeavours of DL_MONTE-2 - CCP5 AGM, 12-14 Sept 2016 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact I presented the DL_MONTE-2 project at the CCP5 AGM 2016, showcasing the software package and highlighting its new enhanced functionality and features.
Year(s) Of Engagement Activity 2016
URL http://www.ccp5.ac.uk/events
 
Description Faraday Challenge 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other audiences
Results and Impact Attendance to the EPSRC ISCF Faraday challenge workshop (Birmingham, 15th Sept. 2017) following the submission of the expression of interest.
Year(s) Of Engagement Activity 2017
 
Description First Meetup of the Netherlands Research Software Engineer Community, eScience Centre, Utrecht, Netherlands, 20 September 2018 (invited speaker) 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact The program will include short keynote speeches, interactive sessions, and plenty of time for discussion and networking. One of the goals of the event is to bring together everyone in the Netherlands who has an interest in research software and identify the topics that are important and of common interest to the community. In true Dutch style, there will also be time for beer and bitterballen at the end!

The meeting will be in English and the capacity will be limited to around 60 participants. Therefore, please register soon as you can, as the registration form will close when full capacity is reached.
Year(s) Of Engagement Activity 2018
URL http://nl-rse.org/pages/2018-06-29-first-meetup.html
 
Description Forcefields: Status, Challenges and Vision 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact A two day workshop which aimed at taking stock in the field of forcefields and model potentials. The outcome was gathering of new ideas to move the field forward in UK. An international conference is planned.
Year(s) Of Engagement Activity 2019
URL http://www.cvent.com/events/forcefields-status-challenges-vision/event-summary-19789d9828cc449f9acc0...
 
Description HPC and Molecular Modeling and Simulation Outreach - 15 December 2017 @ Sandymoor School 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Schools
Results and Impact STFC and science communities presentation to enthuse local school students to uptake further studies, student placements and have a career in the STEAM area.
Year(s) Of Engagement Activity 2017
 
Description HPC in Soft Condensed Matter 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Meeting to discuss use of high performance supercomputers in the computer simulation of soft condensed matter
Year(s) Of Engagement Activity 2016
 
Description Hartree Centre Modelling and Simulation for Industry - PRACE Winter School 2018 - Winter School on Computational Chemistry, Biochemistry and Medicinal chemistry - Methods and Tools, NCSA, Bulgaria, 26-29 November 2018 (invited speaker) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact The School aims to discuss the methodologies, numerical methods and their implementation used by the state-of-the-art codes in the HPC environment. The use of Computational (incl. HPC) methods and tools in the fields of Chemistry, Biochemistry and Materials science, areas in which the academics in Bulgaria have shown visible progress recognized globally will be demonstrated and exposed.

The attendants will learn the different techniques and their implementation in various codes, as well as will acquire the results that can be attained on the most recent HPC architectures. A particular focus will be the next technological developments and the possibilities that will be opened to chemists, biochemists and material scientists. Conditions for discussion and interaction with lecturers will be provided.

We shall bring the experiences of the UK's Hartree Centre and the STFC Scientific Computing Department to show that knowledge exchange between scientists with different academic experience and between academia and industry is the facilitation process for setting collaborative projects in which academic and industrial interests, experiments, HPC modeling and application development meet to provide drive for one another.

A number of examples where the use of HPC modeling has been essential in solving scientific problems at atomic and molecular level will be present.

A basic introduction and training in some of the HPC applications developed at Daresbury Laboratory, relevant to collaborative projects of both academic and industrial nature it will also be provided.

The program is free of charge (not including travel and accommodation). For the hands-on sessions, participants are expected to bring their own laptops.

Applications are open to researchers, academics and industrial researchers residing in PRACE member countries, and European Union Member States and Associated Countries. All lectures and training sessions will be in English.
Year(s) Of Engagement Activity 2018
URL http://scc.acad.bg/ncsa/index.php/en/levents/prace-winter-school-2018
 
Description IOP - Integrated Computational Materials Engineering Workshop, 18 December 2018 (invited speaker) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Integrated Computational Materials Engineering (ICME) offers a powerful route for the rapid development and application of materials knowledge to real-world industrial and scientific problems. However, the application of ICME is still in its infancy. This one-day seminar aims to discuss the development and use of ICME by academic and industrial practitioners and how a combined approach will be key to developing a future strategic direction for UK plc.
Year(s) Of Engagement Activity 2018
URL https://www.iopconferences.org/iop/frontend/reg/thome.csp?pageID=790729&eventID=1275
 
Description International CoSeC Review panel, 16-18 October in London 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Policymakers/politicians
Results and Impact Review the past 11 years of outcomes and contributions to CCP and HEC funding into the work of my institution and in particular within DL_Software.
Year(s) Of Engagement Activity 2018
 
Description Introduction to Force Field' lecture for DL_Software CCP5/CCPBioSim Trainig Workshop at Antofagasta, Chile 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Introduce molecular simulation techniques to universities that are mainly located in South America: Chile, Brazil and Colombia.
Reported an increase interest and familiarity in the technique.
Year(s) Of Engagement Activity 2019
URL https://www.ccp5.ac.uk/cs2019/
 
Description Introduction to MPI Queen Mary University London February 2019 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact lectures were delivered and students got new knowledge about using MPI library
Year(s) Of Engagement Activity 2019
 
Description Introduction to Modern Fortran Daresbury Laboratory August 2018 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Professional Practitioners
Results and Impact delivered a series of lectures on Introduction to Modern Fortran to scientists at Daresbury lab. Direct outcome was to refresh their knowledge.
Year(s) Of Engagement Activity 2018
 
Description Introduction to Modern Fortran October 2019, Queen Mary University of London 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact Introduction to Modern Fortran October 2018, lectures delivered to postgraduate students from UK
Year(s) Of Engagement Activity 2018
 
Description Introduction to modern fortran course at CCP5 Summer School 2019 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact CCP5 summer school is the longest continuous running summer school on modelling methods for chemistry and physics.
I have taught a 6 lecture course and practicals on Introduction to Modern Fortran
Year(s) Of Engagement Activity 2019
URL https://www.ccp5.ac.uk/ccp5SummerSchool2019
 
Description Invited Talk - Radiation Damage Studies @ CCP5/CCP_BIOSIM MOLECULAR SIMULATION AND SOFTWARE TRAINING SCHOOL - MATERIALS AND BIOMOLECULES (UNIVERSIDAD DEL NORTE, BARRANQUILLA, COLOMBIA DATE: 25 - 29 JUNE 2018) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact The talk was a complementary demonstration of DL_Software capabilities employed in personal research on behaviour of range of solid materials under irradiation.
Year(s) Of Engagement Activity 2018
URL https://www.ccp5.ac.uk/ccp5-ccpbiosim-school
 
Description Lecture at International Simulation School 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Talk by Neil Allan at Simulation School, Barranquilla
Year(s) Of Engagement Activity 2018
 
Description Lymm High School Careers Engagement 2017 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Schools
Results and Impact Presenting Career Options and own career path to GCSE students. Opportunities with Science and Engineering.
Year(s) Of Engagement Activity 2017
 
Description MD lectures at St John's College in Oxford, 4-5 March 2015 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Postgraduate students
Results and Impact 83. Invited MD lectures at St John's College in Oxford, 4-5 March 2015, (as part of the Computational Chemistry DTC between Oxford, Bristol and Southampton).
Year(s) Of Engagement Activity 2015
 
Description Modelling a voltammetry molecular sensor - CCP5 AGM 2017, Glasgow, 11-13 Sept 2017. 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact At CCP5 AGM 2017 I presented a talk "Supported lipid films under a varying electric field: modelling a voltammetry molecular sensor", which highlighted a novel and fruitful use of Monte Carlo simulation (with the aid of DL_MONTE-2). An informal discussion with a few researchers interested in my presentation followed, including both future potential applications of the methodology but also increased interest in using DL_MONTE package.
Year(s) Of Engagement Activity 2017
URL https://www.strath.ac.uk/engineering/chemicalprocessengineering/ccp5-agm-2017/
 
Description Molecular Modelling Software @ CCG 26 October 2015, IGC, CAS, Guangzhou, China 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Visit to to Institute of Geo-Chemistry at the Chinese Academy of Sciences, Guangzhou, China
Year(s) Of Engagement Activity 2015
 
Description Non-equilibrium Simulation School (NESS) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Summer School
Year(s) Of Engagement Activity 2015
 
Description Nuclear Physics Innovation Conference 2017 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Industry/Business
Results and Impact I presented a posted of the modelling and simulation capabilities that STFC and collaborators have to research on radiation damage of candidate materials for nuclear waste storage. This meeting was helpful to identify the current needs of the nuclear industry within the UK and potential partners for future collaborations.
Year(s) Of Engagement Activity 2017
 
Description Open Day Grange School Runcorn, October 2018 
Form Of Engagement Activity Participation in an open day or visit at my research institution
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Schools
Results and Impact Participated at a local school open day to present students opportunities in STEM, event organised by the local education auhtority
Year(s) Of Engagement Activity 2018
 
Description Open Day Wade Deacon High School Widnes, October 2018 
Form Of Engagement Activity Participation in an open day or visit at my research institution
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Schools
Results and Impact Participated at a local school open day to present students opportunities in STEM, event organised by the local education auhtority
Year(s) Of Engagement Activity 2018
 
Description Oral presentation about DL_Software on molecular simulations at University of Leeds at ADDoPT/CP3 CDT Conference - June 2019 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact Introduce DL_Software as a viable tools to carry out pharmaceutical-related moldelling work.
Year(s) Of Engagement Activity 2019
 
Description Oral presentation and tuotorial on DL_FIELD usage at Imperial College - December 2019 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Interest in using DL_Software tools in carrying out molecular simulations.
Year(s) Of Engagement Activity 2019
 
Description Oral presentation at the international conference (Tenth Liblice Conference on the Statistical Mechanics of Liquids, 17 - 22 June 2018) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Delivered a talk at Tenth Liblice Conference on Statistical Mechanics of Liquids, which instigate general interest and sparkled discussion afterwards, seven people asked to to send them reprints.
Year(s) Of Engagement Activity 2018
URL http://liblice.icpf.cas.cz/2018/2018.php
 
Description Oral presentation on DL_ANALYSER at the ADDoPT scientific meeting, Leeds - June 2018 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Professional Practitioners
Results and Impact Introduce DANAI- a standard notation to annotate and quantify atomic interactions, a useful feature to investage small drug molecules-solvent interactions.
Year(s) Of Engagement Activity 2018
 
Description Oral presentation on introduction to Molecular Simulation at the WESS (Work Experience Summer School), Daresbury Laboratory - July 2018 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Schools
Results and Impact Oral presentation on introduction to Molecular Simulation to Y12 pupils at the WESS (Work Experience Summer School)
Year(s) Of Engagement Activity 2018
 
Description Oral presentation on the introduction to classical force fields, at Universidad de Norte, Colombia - June 2018 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Part of DL_Software Training activities at Universidad de Norte, Colombia. June 2018
Year(s) Of Engagement Activity 2018
URL https://www.ccp5.ac.uk/ccp5-ccpbiosim-school
 
Description Organisation of and presentation at CECAM DPD Workshop at Daresbury Laboratory (The global DPD software landscape) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact 36 participants from academia and industry attended a CECAM workshop "Dissipative particle dynamics: Where do we stand on predictive application?" between 24th and 26th April 2018, with the intention of asking how DPD can be used in predictive applications, what its current limitations are in that regard and what could be done in the future to overcome these limitations (e.g. new models, more advanced software).
Year(s) Of Engagement Activity 2018
URL https://www.cecam.org/workshop-1635.html
 
Description Outreach Talk At School (Argentina) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Schools
Results and Impact School visit in Patagonia, Argentina and short talk.
Year(s) Of Engagement Activity 2016
 
Description Outreach activity at Museum of Science and Industry Manchester STEM Ambassador 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Public/other audiences
Results and Impact Recycle runaway was a 2 week event organised by Manchester Science and Industry Museum targeting young kids under 10. The aim was to show kids and their parents materials recycling world.
Year(s) Of Engagement Activity 2019
URL https://www.scienceandindustrymuseum.org.uk/about-us/press-office/spring-holiday-2019
 
Description Participation in school outreach - Altrincham Grammar School for Girls - Yr 13 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Schools
Results and Impact Make aware of computer modelling to 6th form pupils and stimulate interests and incentives what they learned in schools relate to the areas of molecular simulations.
Year(s) Of Engagement Activity 2016
 
Description Poster presentation @ Energy Materials at the Edge 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Presented two posters on research.
Year(s) Of Engagement Activity 2019
 
Description Practical Programming Models and Skills on INTEL Xeon Phi for Scientific Research Engineers - 22-24 March 2017 @ IICT, BAS, Sofia, Bulgaria 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Practical Programming Models and Skills on INTEL Xeon Phi for Scientific Research Engineers - 22-24 March 2017

Event: This follow-up, technical training event was organised by National Center for Supercomputing Applications (NCSA) in assistance with, Bayncore (UK) and Science and Technologies Facilities Council (STFC, UK). It was held at the Institute of Information and Communication Technologies, Bulgarian Academy of Sciences (Sofia).

Target: The event targeted the software engineers from the previous events held at the same place with plans to train the skills already obtained by those via demonstrating of how these are applied in a number of case studies whose various modes' performance were scaled on the NCSA's heterogeneous cluster Avitohol.

Contents: The school was designed for research software engineers (RSEs) from industry, institutes and academia. It focused on training practical skills by demonstrations of how to test, analyse and improve performance scaling on INTEL Xeon Phi of a few project codes. These included presentations on OSRay, DL_POLY and LAMMPS as well as a number of simple example codes (analised by INTEL's vTune and modified in real time).

Pre-requisites: Knowledge of parallel computer architectures, parallel programming with MPI and/or OpenMP with Fortran and/or C programing languages within a linux shell environment. INTEL tools and libraries.

Lecturers:
• Dr. Segi-Enric Siso (STFC Daresbury Laboratory, UK)
• Dr. Alin-Marin Elena (STFC Daresbury Laboratory, UK)
• Dr. Ilian Todorov (STFC Daresbury Laboratory, UK)
• Dr. Peicho Petkov (NCSA, Bulgaria)
• Dr. Francois Fayard (Baincore UK)

Outcome:
OSRay, DL_POLY and LAMMPS projects were presented with analyses on various modes' performance and real time scaling and performance exercises on the NCSA's heterogeneous cluster Avitohol. A number of simple example codes were also demonstrated, explained and analised by INTEL's vTune while modified in real time.

The workshop was attended by over 25 participants, most of which seasoned researchers and academics from BAS, the University of Technology (Sofia and Plovdiv), a few advanced students and a software engineer delegate from the Romanian Academy of Sciences. There were also 6 secondary school students from an Engineering school in Sofia that also participated.

The workshop proved popular again and was received well.
Year(s) Of Engagement Activity 2017
URL https://events.prace-ri.eu/event/603/
 
Description Presentation at Daresbury Laboratory 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Other audiences
Results and Impact Internal presentation to colleagues at Daresbury Laboratory of a paper I, and colleagues from IBM and University of Liverpool, published in Nature Nanotechnology (DOI: 10.1038/s41565-018-0087-1). The title of this talk was: "Reorganization energy upon charging a single molecule on an insulator measured by atomic force microscopy".
Year(s) Of Engagement Activity 2018
 
Description Presentation at E-CAM WP4 Extended Software Development Workshop, Forschungszentrum Jülich (Load balancing in DL_MESO) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact CECAM/E-CAM WP4 Extended Software Development Workshop for Atomistic, Meso- and Multiscale Methods on HPC Systems.
Year(s) Of Engagement Activity 2018
URL https://www.cecam.org/workshop-0-1591.html
 
Description Presentation at PRACE Winter School 2018 (UK Industrial Innovation via Hartree Centre's Computational Soft Matter R&D) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Presentation given at PRACE Winter School on Computational Chemistry, Biochemistry and Medicinal Chemistry at National Center for Supercomputing Applications, Sofia, Bulgaria (November 2018)
Year(s) Of Engagement Activity 2018
URL http://scc.acad.bg/ncsa/index.php/en/levents/prace-winter-school-2018
 
Description Presentation at PRACE Winter School 2018 (Using DL_MESO) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Presentation given at PRACE Winter School on Computational Chemistry, Biochemistry and Medicinal Chemistry at National Center for Supercomputing Applications, Sofia, Bulgaria (November 2018) along with practical computing exercises.
Year(s) Of Engagement Activity 2018
URL http://scc.acad.bg/ncsa/index.php/en/levents/prace-winter-school-2018
 
Description Presentations and practical computing exercises at CCP5/CCPBiosim Molecular Simulation School, Barranquilla, Colombia (Dissipative Particle Dynamics, DL_MESO) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Presentation given during CCP5/CCPBiosim School of Molecular Modelling at Universidad del Norte, Barranquilla, Colombia in June 2018: 25 attendees.
Year(s) Of Engagement Activity 2018
URL https://www.ccp5.ac.uk/ccp5-ccpbiosim-school
 
Description SLA International Review - Technopolis Ltd inteview (25 July 2018), international panel interview (17 October 2018, London) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Policymakers/politicians
Results and Impact The SLA International review accounts for the progress of the CoSeC program complementing CCPs and HECs in the UK acadeima.
Year(s) Of Engagement Activity 2018
 
Description STEM: Computational Science and STFC (outreach), St Mary's West Derby Church of England Primary School West Derby Liverpool L12 5EA, 2 July 2019 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Schools
Results and Impact STEM outreach on Computational Science and STFC careers
Year(s) Of Engagement Activity 2019
 
Description STEM: Computational Science and STFC careers (outreach), Eco-Village @ Sandymoor School, Runcorn, 25 September 2019 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Schools
Results and Impact STEM outreach on Computational Science and STFC careers
Year(s) Of Engagement Activity 2019
 
Description Sandymoor School Careers Fair - 13/11/18 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Schools
Results and Impact School Outreach event
Year(s) Of Engagement Activity 2018
 
Description School Talk 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Schools
Results and Impact Outreach Talk at School, which sparked questions and discussion afterwards.
Year(s) Of Engagement Activity 2016
 
Description School Visit 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Schools
Results and Impact Talk at English-speaking school in Argentina, school reported increased interest in area, and many questions following the talk and question session.
Year(s) Of Engagement Activity 2016
 
Description Schools Talk (Bristol) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Schools
Results and Impact Talk to 6th form school students and teachers - sparked questions and discussion afterwards.
Year(s) Of Engagement Activity 2017
 
Description Shaping the Future of Royce 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other audiences
Results and Impact This conference was an ideal opportunity for partners, stakeholders and supporters to share their views about Royce's future direction and how to identify potential funding opportunities.
Year(s) Of Engagement Activity 2018
 
Description Simulation for the Experimentalist and Industrialist 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact The workshop highlighted simulation computer simulation tools that could be used to interpret experiments and/or used within industry. The software included the codes developed at DL but also included VASP and Gaussian.
Year(s) Of Engagement Activity 2018
URL https://www.diamond.ac.uk/Home/Events/2018/Simulations-for-the-Experimentalist-and-the-Industrialist...
 
Description Sponsored Southwest Computational Chemists Annual Meeting 14 September 2017 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact South west computational scientists annual meeting
Year(s) Of Engagement Activity 2017
URL http://www.rsc.org/events/detail/27769/southwest-computational-chemists-annual-meeting-2017
 
Description Sponsored workshop "Methods to Simulate Nucleation and Growth from Solution" Sheffield University 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Workshop on nucleation.
Year(s) Of Engagement Activity 2016
 
Description Sponsored Computer Simulation of Radiation Effects in Solids- Loughborough July 2016 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact International Conference
Year(s) Of Engagement Activity 2016
 
Description Sponsored DL_POLY Developers' meeting - Daresbury Laboratory, 6-7 November 2017 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact dlpoly developers meeting
Year(s) Of Engagement Activity 2017
URL https://www.ccp5.ac.uk/dlpolydev
 
Description Sponsored Hermes Summer School 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact Training in computer simulation for postgraduate students
Year(s) Of Engagement Activity 2016
 
Description Sponsored Hermes Summer School, 19th - 23rd July 2018 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Hermes Summer School, 19th - 23rd July 2018
Year(s) Of Engagement Activity 2018
URL http://hermessummerschool.org/
 
Description Sponsored High Performance Computing for Materials Simulation, University of York, 5th January, 2018 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact High Performance Computing for Materials Simulation, University of York, 5th January, 2018
Year(s) Of Engagement Activity 2018
URL https://n8hpc.org.uk/category/network-events/
 
Description Sponsored N8 Regional meeting 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Postgraduate students
Results and Impact Regional meeting to discuss computer simulation & to allow postgraduate students to show case their work.
Year(s) Of Engagement Activity 2017
 
Description Sponsored Physics by the Lake, 29 July - 10 August 2018 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Physics by the Lake, 29 July - 10 August 2018
Year(s) Of Engagement Activity 2018
URL https://www.physicsbythelake.org/
 
Description Sponsored QM/MM: Methods and Applications 4th-6th September 2017, Manchester Institute of Biotechnology, University of Manchester. 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact QMMM international conference
Year(s) Of Engagement Activity 2017
URL http://personalpages.manchester.ac.uk/staff/Richard.Bryce/qmmm2017/index.html
 
Description Sponsored RSC Solid State Autumn Conference at Loughborough University Dec 2016 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Research conference on solid state materials
Year(s) Of Engagement Activity 2016
URL http://www.lboro.ac.uk/departments/chemistry/news-events/sscg-2016/
 
Description Sponsored Unifying Concepts in Glass Physics , 11th June 2018 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Unifying Concepts in Glass Physics , 11th June 2018
Year(s) Of Engagement Activity 2018
URL https://ucgp7.wordpress.com/
 
Description Sponsored visit by Ignacio Pagonabarraga (University of Barcelona) - Series of lectures and discussions. 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Sponsored lecture tour by Ignacio Pagonabarraga (University of Barcelona)
Year(s) Of Engagement Activity 2016
 
Description Sponsored visit by Mark Tuckerman (New York University) - Series of Talks and Discussions 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Sponsored visit to the UK (several universities visited by Prof. Tuckerman)
Year(s) Of Engagement Activity 2017
 
Description Sponsored workship - Reactive force fields, from development to applications 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Sponsored workshop for training in this emerging area
Year(s) Of Engagement Activity 2015
 
Description Sponsored workshop - Advances in Li-battery research (Loughborough) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Sponsored workshop in this key area
Year(s) Of Engagement Activity 2015
 
Description Sponsored workshop - DPD training 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Training in this important emerging field.
Year(s) Of Engagement Activity 2015
 
Description Sponsored workshop Northern Atomistic Simulation Meeting 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Postgraduate students
Results and Impact Presentations by postgraduate students in CCP5 related areas.
Year(s) Of Engagement Activity 2015
 
Description Sponsored workshop South Western Computational Chemists Meeting 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Postgraduate students
Results and Impact Presentations by postgraduate students in CCP5 related areas
Year(s) Of Engagement Activity 2015
 
Description Statistical mechanics of Rare Events, at Internationl School on Modelling methods Antofafasta, Chile 2019 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact A lecure was delivered on Statistical Mechanics of Rare Events.
coordination of lab activitives.
Year(s) Of Engagement Activity 2019
URL https://www.ccp5.ac.uk/cs2019
 
Description Talk at Catedra Europa, Universidad del Norte, Barranquilla, Colombia 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Invited plenary lecture (in Spanish) including a discussion of radiation damage simulations and CCP5.
Year(s) Of Engagement Activity 2016
 
Description Talk on CCP5 and Molecular Simulation 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact CCP5 Simulation School in Antofagasta Chile with participants from all over South America. This talk by Neil Allan introduced CCP5 and gave an overall view of simulation techniques and respresentative applications - how to turn your scientific problem so that it can be tackled by modern simulation approaches.
Year(s) Of Engagement Activity 2019
 
Description The brief history of the UK RSE 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact "The brief history of the UK RSE" - First Meetup of the Netherlands Research Software Engineer Community, eScience Centre, Utrecht, Netherlands, 20 September 2018
Year(s) Of Engagement Activity 2018
 
Description UKCOMES International Workshop on Mesoscale Simulation and Modelling @ The Royal Society, London, 5-6 November 2018 (Invited Speaker) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact DL_Software:: Challenges & Advances in Community Supported Materials Modelling Software
Year(s) Of Engagement Activity 2018
URL http://www.ukcomes.org/news-articles/UKCOMESInternationalWorkshop2018
 
Description WESS Work experience week Daresbury Laboratory, Introduction to HPC and Benchmarking 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Schools
Results and Impact High School students selected from local schools were given a week work experience at DL, I have delivered a series of lectures on HPC and Benchmarking, students become accustomed with workings and measuring performance on a supercomputer
Year(s) Of Engagement Activity 2018
 
Description What matters about matter: Artificial design and virtual experiments - Chemistry@DL Public Engagement - May 2018 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Public/other audiences
Results and Impact Public lecture about the Chemistry aspects of computers, software and research carried out by the Computational Chemistry Group at STFC Daresbury Laboratory.
Year(s) Of Engagement Activity 2018
URL https://stfc.ukri.org/files/daresbury-talking-science-2018-2019/
 
Description Winter School on Computational Chemistry, Biochemistry and Medicinal chemistry- Methods and Tools 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact The School aims to discuss the methodologies, numerical methods and their implementation used by the state-of-the-art codes in the HPC environment. The use of Computational (incl. HPC) methods and tools in the fields of Chemistry, Biochemistry and Materials science, areas in which the academics in Bulgaria have shown visible progress recognized globally will be demonstrated and exposed.
Year(s) Of Engagement Activity 2018
URL http://scc.acad.bg/ncsa/index.php/en/levents/prace-winter-school-2018
 
Description Workshop at the National Physical Laboratory 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other audiences
Results and Impact The workshop "Computational methods for 2D materials simulations" took place the 30th of July, 2018 at the National Physical Laboratory. I presented my work on charge transfer at metallic/insulating interfaces. Talk was well appreciated by colleagues and led to an ongoing collaboration with Dr. Ivan Rungger.
Year(s) Of Engagement Activity 2018
 
Description makerfest Science and Industry Museum Manchester 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Public/other audiences
Results and Impact MakeFest is back! Our family festival of making is all about hands-on, do-it-yourself making. The festival will take over the Science and Industry Museum on Saturday 25 - Sunday 26 May and will give our visitors a chance to try something new!
Over two days more than 8000 people attended
Year(s) Of Engagement Activity 2019
 
Description poster presentation at 3rd Conference on Multiscale Modelling of Condensed Phase and Biological Systems, 21 - 23 May 2018, Manchester, UK 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Presented a novel approach of mapping dissipative particle dynamics (DPD) into classical molecular dynamics including Langevin forces. The method ingnited stimulating discussion with several research groups in the field.
Year(s) Of Engagement Activity 2018
URL http://www.rsc.org/events/detail/30401/3rd-conference-on-multiscale-modelling-of-condensed-phase-and...
 
Description sponsored Energy Materials Symposium, 8th September 2017. 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Energy materials computational solutions consortium annual meeting
Year(s) Of Engagement Activity 2017
URL http://www.energy-materials.org.uk/symposium-2017/4593711777
 
Description sponsored DL_POLY 25th Annivesary Meeting, Chichley Hall, 3 November 2017 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact dlpoly 25th anniversary conference
Year(s) Of Engagement Activity 2017
URL https://www.ccp5.ac.uk/events/dl_poly_25
 
Description sponsored event: 3rd Conference on Multiscale Modelling of Condensed Phase and Biological Systems - CCPBioSim & CCP5 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact lastest developments in the field
Year(s) Of Engagement Activity 2018
URL http://www.ccpbiosim.ac.uk/multiscale2018
 
Description sponsored event: Adsorption Summer School, 12 - 15 June 2018, University of Strahclyde, Glasgow 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact summer school
Year(s) Of Engagement Activity 2018
URL https://www.strath.ac.uk/engineering/chemicalprocessengineering/adsorptionsummerschool2018/
 
Description sponsored event: Computational Molecular Science 2019 Warwick 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact latest updates in the field
Year(s) Of Engagement Activity 2018
URL https://warwick.ac.uk/fac/sci/chemistry/news/events/cms2019/
 
Description sponsored event: Hermes Summer School july 2018 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact postgraduate summer school
Year(s) Of Engagement Activity 2018
URL http://hermessummerschool.org/
 
Description sponsored event: New Horizons in Materials Modelling 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact latest developments
Year(s) Of Engagement Activity 2018
URL https://n8cir.org.uk/events/new-horizons-in-materials-modelling/
 
Description sponsored event: Physics by the lake August 2018 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact summer school
Year(s) Of Engagement Activity 2018
URL https://www.physicsbythelake.org/
 
Description sponsored event: The Statistical Mechanics and Thermodynamics Group (SMTG) of the Royal Society of Chemistry Meeting in the University of Manchester, 9th-11th January 2019 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact latest developments in the field
Year(s) Of Engagement Activity 2018
 
Description sponsored event: Unifying Concepts in Glass Physics 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact latest developments in the field
Year(s) Of Engagement Activity 2018
URL https://ucgp7.wordpress.com/
 
Description sponsored events: CCP5/CCP9 workshop - Simulation and modelling of nuclear materials, Univeristy of Bristol, 4/5 June 2018 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact latest developments
Year(s) Of Engagement Activity 2018
 
Description workshop Task-based parallelism in DL_POLY_4 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact IXPUG is an Intel sponsored User Group. IXPUG is about sharing ideas, implementations, and experiences that will help users take advantage of the latest in Intel Xeon Phi technology, such as AVX512 and high-bandwidth MCDRAM memory, as well as relevant high-performance system fabrics on large-scale KNL-based systems (e.g. OmniPath).
Events are invitation only and this year our work was presented in one of the sections at Cambridge meeting.
Year(s) Of Engagement Activity 2017
URL https://www.ixpug.org/events/spring-2017-emea