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.
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