内容简介：
【简介】 The Working Party was formed originally in 1969 as the University of London Molecular Wavefunction Working Party and met at intervals throughout the following years. In 1979 the name was changed to University of London Computational Chemistry Working Party in order to reflect the expanding interest of the membership in the broader field of computational chemistry. rom 1987-96 the Working Party has acted as a national group, in accordance with the National Supercomputer Centre status of ULCC.
From 15 Nov. 1996 to 2001 the Working Party has been funded by EPSRC as the beneficiary of and as an integral part of, "A Facility for Computational Chemistry in the United Kingdom" under a special fixed-term grant. This grant had been renewed and extended to become a "National Service for Computational Chemistry Software". The grant funds infrastructure for the Working Party, a Facility Manager and Software Consultant post, a PDRA assistant post and a half-time administrator post, computational chemistry software and computer time at the Rutherford Appleton Laboratory on a COMPAQ ES40 supercomputer called Columbus cluster as well as a SGI Origin 2000 multi-processor machine for materials research software. The principal Investigator on the first grant was Professor N.C.Handy. Currently the PI is Professor J. M. Dyke.
The Working Party consists of representatives from all the chemistry departments at UK Universities, together with other invited interested parties. There are also representatives from EPSRC and from the Rutherford Appleton Laboratory.
The main function of the Working Party is the evaluation, acquisition, implementation, maintenance and documentation of computational chemistry software for the UK chemistry community. Through the Facility Manager, it also provides a specialist computational chemistry consultancy.
The allocation of Service resources is by a peer review process. The peer review panel for the National Service is chosen from the membership of the Working Party and will include a representative from EPSRC. The Working Party also prepares an Annual Report which is submitted to EPSRC.
The Working Party keeps its membership informed about recent developments in computational chemistry and makes recommendations concerning the purchase of chemistry software. Occasional courses and conferences are arranged to disseminate information to a wider community.
The Working Party meets three times a year and the Agenda for the next meeting is sent out a month in advance. Each meeting includes a special presentation, given by an invited speaker, on a topic of recent interest.
Contact Dr. J.A. Altmann, King's College London, email: Julie.Altmann@kcl.ac.uk
