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The Computational Chemistry Group

The Computational Chemistry Group consists of a group of scientists with expertise in a wide range of computational chemistry techniques. These techniques range from ab initio electronic structure methods through classical molecular simulation to mesoscale simulation. The Group exists to support the UK academic community and to provide expert assistance to UK industry. The Group combines two former groups of the Computational Science and Engineering Department: Molecular Simulation and Quantum Chemistry.

Academic Support

The Group supports research in UK universities primarily through scientific collaboration and software development. The primary beneficiaries of this support are the Collaborative Computational Projects CCP1 and CCP5, which are major computational projects in the UK. At any given time the Group is engaged in a number of scientific projects with UK and overseas universities. Examples of these projects are outlined in these web pages.

As well as collaborating with the universities on scientific projects the Group also provides tution in the areas of quantum chemistry and molecular simulation and in the use of the software developed at Daresbury.

Industrial Support

Computational methods are now so advanced they are being utilised in industry to improve efficiency and understanding of chemical processes. The Group supports this utilisation through provision of software and training and through collaboration. Many of the major manufacturers of chemicals in the UK and elsewhere have worked with the Group in recent years.

Software Development

Software development is a main focus of the Group's work. We coordinate the development of the GAMESS-UK quantum chemistry program package, which enables accurate electronic structure calculations on molecules, the DL_POLY package for molecular dynamics simulations and the DL_MESO package for mesoscale simulation. The group works on two implementations of QM/MM methods - CHARMM/GAMESS-UK (the coupling of GAMESS-UK with the CHARMM molecular modelling packages) and ChemShell, a modular package coupling GAMESS-UK, DL_POLY and a variety of other tools. See the software page developed by the group for more information.

Further Information

The links here provide some introductory material describing the classical and quantum methods used by the Groupp.


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





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