CCP Flagship Projects
The CCP1 project has regularly employed postdoctoral scientists to work
on a projects of topical interest to the Uk quantum chemistry community.
Typically these flagship projects run for three years, and the two most
recent projects have focussed on the development of computer codes for
use within the CCP1 community.
Application of the the Car-Parrinello Technique to Chemical Problems (2001-2004)
The broad aim of the flagship project is twofold:
- Introduction of the CCP1 community to, and familiarization with,
the Car-Parrinello technique in a number of collaborative
applications to chemical problems of interest.
- Further
development of the Car-Parrinello methodology for the study of optical
molecular spectroscopy (IR, Raman and UV) in the condensed phase.
The project PDRA is based in Cambridge where the technical
development for the computation of optical spectra will take place
under the guidance of M. Sprik with help of A. Alavi.
The first part of the project involves several interested CCP1
members and will be carried out by them with assistance of the PDRA
and M. Sprik or in direct collaboration with Cambridge.
A number of topics and collaborations
for these subprojects has already been identified focusing in surface science, chemical reactions and catalysis in solution, and the
interpretation of vibrational spectroscopy (IR, Raman) probing conformational structure of organic and (models) of biomolecules. A
further project on electronic spectroscopy, to be carried out in Cambridge, is more oriented towards method development.
Hybrid Quantum Mechanical/Molecular Mechanical Methods (1997-2001)
During 1997-2001 the CCP1 flagship project on
Hybrid Quantum Mechanical/Molecular Mechanical Methods
was based at
the University of Manchester, and the project RA was
Dr Richard Hall.
.
The first stage in the project is the development of
specialised geometry optimisation techniques for the treatment of the large molecular
and condensed systems accessible by QM/MM methods. In the next phase the
project will address the more sophisticated treatment of the environment,
moving beyond conventional molecular mechanics to more a accurate description
of the electrostatic interactions.
A steering committee of CCP1 working group members with an interest in
QM/MM techniques provides regular review of the project, and comprises
Prof. M.A. Robb,
Prof. I.H. Hillier,
Prof. I.H. Williams,
Dr. C. Reynolds ,
Dr. I. Gould and
Dr. P. Sherwood.
