Matthew Segall

Cavendish Laboratory (TCM)

Tel. +44 (0)1223 337359
Fax. +44 (0)1223 337356

For more detailed information than provided on this page please see a full copy of my CV.

[ Top | Personal | Research | Publications | Software ]


Taken by uncle GregMy son Jason, born on July 30 1998, now has his own

Total Eclpise

I was lucky enought to be one of the few people to see the total solar eclipse on 11 August 1999 from Cornwall despite the clouds. Here are some MPEG clips of totality and the view during totality.

I took these video clips at Pulraun near Fowey on the East coast of Cornwall.

Research Interests

My current field of research is the application of ab initio
electronic structure calculations to biological molecules, in particular the cytochrome P450 superfamily of enzymes. I use the CASTEP and CETEP codes to perform these calculations.

My current project is the modeling of the mechanism of the interaction of Cytochrome P450 with substrate molecules. In this work I am collaborating with Professor G.T. Tucker and Dr S.W. Ellis of the Department of Medicine and Pharmacology, Royal Hallamshire Hospital, Sheffield and Sandeep Modi, Darko Butina and Peter Eddershaw of Glaxo Wellcome Research and Development. I am funded by a generous grant from Glaxo Wellcome Research and Development

See my thesis or papers on this subject for more information.

I am also working on population analysis of plane wave electronic structure calculations with Rajiv Shah and Chris Pickard. This technique allows localised information such as atomic charges and overlap populations to be obtained from plane wave pseudopotential calculations. For more information on this please see our papers on its appilcation to molecules and bulk materials.

The software to perform this analysis of the output from CASTEP or CETEP is available from my software page.

My other interests include general purpose and scientific parallel computing and computer aided scientific visualisation.

Reports and Publications

If you would like a paper copy of any of my papers, please
email me.

Ab Initio Studies of Biological Systems

Population Analysis of Plane Wave Electronic Structure Calculations



As part of my research I have developed some software that might be useful to other researchers in the same field. The software available at the moment will only be of interest to other researchers using CASTEP or CETEP.

Please note that unless indicated otherwise I retail full copyright on the software listed here but it may be distributed freely subject to the conditions specified in the accompanying documentation.

A suite of utilities to aid in visualisation of CASTEP results and the creation of CASTEP and CETEP input files.
CASTEP/CETEP Mulliken Population Analysis Software Version 3.0
An application to perform Mulliken population analysis of the output from CASTEP and CETEP. Note that this will work with version 4.0 and earlier of MSI's CASTEP and does not support Ultrasoft pseudopotentials or f-orbitals. A new implementation including these features is included in MSI CASTEP version 4.2 or later.

Matthew Segall (
Last modified: Mon Jun 26 16:48:48 2000