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QUASI

Quantum Simulation in Industry

QUASI is a 3 year project (Jan 1998 to Dec 2000) funded by the European Union. The project aims to extend and implement techniques for combined QM/MM (quantum mechanics/molecular mechanics) simulations on a variety of High Performance Computing (HPC) platforms, and to apply the techniques to industrial catalytic chemistry applications. The project addresses many of the weaknesses in current molecular modelling practice, and will result in a user-friendly modelling environment capable, through exploitation of HPC, of realising an order of magnitude enhancement in the computational power available to industry. The reduced time to solution on current problems and the ability to tackle more realistic and complex models will extend the role of modelling to the rational design of catalysts with specific properties. The workplan incorporates extensions to the QM/MM methods, porting to and provision of HPC resources, and industrial projects to validate, demonstrate and exploit the power of the environment in advancing the predictive simulation of a wide range of industrial catalytic systems. Detailed project objectives are available.

Partners

The project combines software development work of three academic groups active in the area, CLRC Daresbury (UK), the group of Prof. Walter Thiel at the Max Planck Institute für Kohlenforschung, Mülheim (DE), and the group of Prof C.R.A. Catlow at the Royal Institution (UK) with demonstration and applications work from modelling teams within three major European chemical industries, Norsk Hydro(NO), BASF (DE) and ICI (UK).

Software

The QUASI project involves a range of methodological and technical developments:

Component Packages

The following packages have interfaces defined within the QUASI environment and are used in construction of the QM/MM models.

Software Development Within QUASI

Newsletter

The QUASI project has published a newsletter which is available as a PDF File (warning, this file is 8Mb in size).

Contact Details

Partner Postal Electronic
CLRC Daresbury (Coordinator) Dr Paul Sherwood,
CLRC Daresbury Lab,
Warrington
WA4 4AD
United Kingdom
p.sherwood@daresbury.ac.uk

tel: +44-1925-603553

fax: +44-1925-603634

Norsk Hydro Dr Merethe Sjovoll
Norsk Hydro ASA Research Centre
Porsgrunn
PO Box 2560
Porsgrunn, N-3907
Norway
merethe.sjovoll@Hydro.com

tel: +47 35 92 48 97

fax: +47 35 92 27 22

BASF Dr Ansgar Schäfer
BASF Aktiengesellschaft
ZX/ZC - C13
67056 Ludwigshafen
Germany
ansgar.schaefer@basf-ag.de

tel: +49-621-60-78376

fax: +49-621-60-49463

MPI Mülheim Prof. Dr Walter Thiel
Max-Planck-Institut fuer
  Kohlenforschung
Kaiser-Wilhelm-Platz 1
D-45470  Muelheim
Germany
thiel@mpi-muelheim.mpg.de

tel: +49-208-306-2150 or 2151

fax: +49-208-306-2996

Royal Institution Prof. Richard Catlow
Royal Institution of Great Britain
Davy Faraday Reserch Laboratory
21 Albemarle Street
LONDON W1X 4BS
United Kingdom
richard@ri.ac.uk

tel: +44 20-7670-2901

fax: +44 20-7670-2920

ICI Dr Steve Rogers
ICI Technology
Wilton
Middlesbrough
TS90 8KE
steve_rogers@ici.com

tel: +44 (0)1642 436280

fax: +44 (0)1642 436206

 
For more information about the work of the Computational Chemistry Group please contact Paul Sherwood p.sherwood@dl.ac.uk.

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 Quick links
 
Software:
GAMESS-UK
DL_POLY
DL_MESO
DL_MULTI
DMAREL

ChemShell

CHARMM
/GAMESS-UK

The CCP1 GUI

DL-FIND

 
Collaborations:
CCP1
CCP5
Modelling Superoxide Dismutases
Crystal Polymorph Prediction
Modelling powders
Diffusion at Grain Boundaries
QUASI
 
Reports:
SESP
 
People:
Paul Sherwoood
Bill Smith
Laurence Ellison
John Purton
C.W. Yong
Michael Seaton
Tom Keal
Rick Anderson
Sebastian Metz
Ilian Todorov