The CCP5 Network: The Computer Simulation of Condensed Phases 2009-2012

Lead Research Organisation: Science and Technology Facilities Council
Department Name: Computational Science & Engineering

Abstract

In this proposal we seek funds to continue CCP5's role in underpinning UK research using molecular modelling to study condensed phase phenomena. We will achieve this by:* focusing on the 4 specific themes given in the objectives section; *continuing our very successful program of conferences, workshops, and summer schools; * supporting formative collaborations, particularly where they involve young academics who are just beginning to establish an independent research career; and* sponsoring visits from eminent overseas academics to UK institutions. A three-year program of such activities is described in the case for support.*maintaining the CCP5 infrastructure, which includes management of the project overall, mailing lists and infoweb, program library (with codes such as DL_POLY, DL_MESO and DL_MULTI) and training in the use of these programs.

Publications

10 25 50
 
Description As a network grant emphasis is placed on training and facilitating research by approximately 100 UK academics. Thus the project has no direct outcomes but provides indirect impact to the UK computer simulation community.
Exploitation Route The principal beneficiaries of the existence of CCP5 are the UK scientists who use molecular simulation methods in the course of scientific research. These researchers include academics at the forefront of fundamental investigations of phase behaviour, applied research in University departments of Chemistry, Materials Science, Physics and the Biochemical Sciences alongside those concerned with research and development in industry. Many cross-disciplinary projects are represented within the community including those enabling the application of fundamental understanding in areas of applied research and academic/industrial collaborations in which the same atomistic insight is often used for the design of more cost effective and/or environmentally benign commercial solutions. In this arena computer simulation can be seen not only as a viable alternative to costly experimental screening and test-bedding but also an enabling technology for extracting information from complex experimental data sets. The possession of the required expertise by the UK universities helps to foster fruitful interaction between commercial and academic science. Societal benefits come from improved efficiencies and economic performance.The project will yield trained researchers in state-of-the-art hardware and software developments, essential for leading R&D programmes. The forum offered by CCP5's many workshops and conferences continue to provide invaluable opportunities for UK scientists to promote their work and learn from others. The training received by students from the CCP5 summer school and by members of the community make PhD students more attractive to R&D programmes.
Sectors Aerospace, Defence and Marine,Chemicals,Energy,Environment,Pharmaceuticals and Medical Biotechnology
 
Description CCP5 has a 30-year proven track record for supporting the academic community. CCP5 has helped to maintain the UK as one of the leading countries engaged in molecular simulation by promoting new methodologies, exploiting cutting-edge computers, providing training and software, and facilitating fertile exchanges of information and ideas. The success of the codes, training, workshops and visitor programs has insured that the UK maintains a high international impact. Training: Funding was used to run 3 summer schools (Methods in Molecular Simulation), teaching approximately 70 students each year. Moneys was also employed to run tarining events on popular simulation packages (e.g. DL_POLY) and local conferences aimed at providing a platform for research students to present their work. Visitor Programme allows up to 3 overseas scientist of outstanding merit to be invited each year by CCP5 on a short lecture tour of UK universities, where their special skills and knowledge may be presented to a UK audience and help promote new or emerging topics. Examples include: P. Cummings (Oak Ridge), M. Tuckerman (CUNY), J. Alejandre (UAM, Mexico), D. Rapaport (Bar Ilan) and C. Holm (Stuttgart). Scientific and Project Seeding Workshops are small scientific meetings intended to promote progress in specially selected areas of science, both for mature fields and for emerging themes. Examples of meetings: greenhouse gas adsorption in porous materials, nuclear materials, development of novel MD algorithms and adsorption of particles at interfaces.
First Year Of Impact 2009
Sector Chemicals,Communities and Social Services/Policy,Digital/Communication/Information Technologies (including Software),Education,Energy,Environment,Pharmaceuticals and Medical Biotechnology
Impact Types Societal,Economic
 
Description EPSRC
Amount £130,000 (GBP)
Funding ID EP/J0104801/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 03/2009 
End 09/2012
 
Description DL_MONTE2 Introductory workshop 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Study participants or study members
Results and Impact DL_MONTE2 was developed as a CCP5 flagship project. This workshop introduced DL_MONTE2 to the wider academic community. The audience consisted of 25 members including 3 academic staff. The remaining attendees consisted of a 50:50 mixture of PDRA's and PG students. The workshop consisted of a mixture of lectures and practical sessions so that users could take DL_MONTE and employ it in their own research.
Year(s) Of Engagement Activity 2017
URL http://www.bath.ac.uk/imi/events/index.html