Daresbury Laboratory

INFORMATION NEWSLETTER

FOR COMPUTER SIMULATION

OF CONDENSED PHASES

An informal Newsletter associated with Collaborative Computational Project No.5 on Molecular Dynamics, Monte Carlo & Lattice Simulations of Condensed Phases.
Number 47 February 2000


Contents

General News
CCP5 ANNUAL MEETING IN 2000
DL_POLY on the Manchester Cray T3E
W. Smith
Finding of the smallest enclosing cube to improve molecular modeling
M. Mezei
Periodic boundary conditions: when is Eij$ \ne$Eji?
M. Mezei
Free Energy Calculations
M. Finnis and W. Smith
EPSRC CCP5 Workshop on Particle Simulation Techniques for Colloids, Pastes and Powders.
D. Heyes
Simulating Clusters and Interfaces
R. Johnston and M. Leslie
New HPC Support Mechanisms in the UK
R. Allan
Cluster-Computing developments in the UK
R. Allan, K. Maguire, M.F. Guest
Editor: Dr. M. Leslie CLRC Daresbury Laboratory
Daresbury, Warrington WA4 4AD UK


General News

MEMBERSHIP OF EXECUTIVE COMMITTEE

Following a ballot by Email of UK members of CCP5 in September, two new executive committee members have been elected. The executive committee members who have retired are
Dr. J. Harding Condensed Matter & Materials Physics
University College London
Email: j.harding@ucl.ac.uk
Prof. G.S. Pawley Dept. of Physics & Astronomy
University of Edinburgh
Email: g.s.pawley@ed.ac.uk

The current executive committee members are

Professor D. Heyes (Chairman) Department of Chemistry
University of Surrey
Email: d.heyes@surrey.ac.uk
Dr. J. Anwar Department of Pharmacy
Kings College London
Email: jamshed.anwar@kcl.ac.uk
Dr. M. Dove Department of Earth Sciences
University of Cambridge
Email: martin@esc.cam.ac.uk
Dr. J. Gale Dept. of Chemistry
Imperial College
Email: j.gale@ic.ac.uk
Dr. R.L. Johnston School of Chemistry
University of Birmingham
Email: roy@tc.bham.ac.uk
Dr. J. Melrose Polymer and Colloid Group, Cavendish Lab
University of Cambridge
Email: jrm23@phy.cam.ac.uk
Prof. A.P. Sutton Department of Materials
University of Oxford
Email: adrian.sutton@materials.ox.ac.uk

An index of current meetings in the area of computer simulation of condensed phases.

A summary table is given, further details may be found by following the links.

Funds for workshops, visitor proposals and collaborations.

Applications for funding can now be processed using a WWW form. Copies of these forms may be found on the CCP5 WWW pages.

Workshop Proposal

Visitor Proposal

Collaboration Proposal

Electronic Distribution of CCP5 Newsletters and World Wide Web

All newsletters starting from issue 39 (October 1993) are now available on line, together with some articles from earlier newsletters. An index of recent newsletter articles can be found on the World Wide Web server; readers can access the individual articles by this means or by anonymous ftp. (Anonymous ftp will not access the index).

Starting with this issue, the format that is used to distribute the newsletter has changed. The newsletter is still available as a postscript file for downloading as before, also separate copies of the articles. There is also a RTF version for use with MSWORD. The CCP5 WWW pages now point to a HTML version of the newsletter to be viewed online.

Distribution of Information by Email

CCP5 will distribute by Email to the members on the mailing list (about 850 world wide) information which is of interest to our members. Three lists are maintained, for UK members, members in other European countries and all other members. If you have information which you would like sent out in this way please send it by Email to M. Leslie, indicating whether it would be appropriate to restrict its distribution. We also send out post-graduate, post-doctorate and lectureship positions notified to us. Normally the Email messages for post-graduate positions within the UK are restricted to UK members, however if the position is open to non-UK students then Email may be sent to the rest of Europe or the complete mailing list. Messages sent out may be batched together in which case there may be a short delay between the receipt of the message at Daresbury and its transmission. CCP5 no longer places the positions on the WWW or ftp servers but a link will be placed from CCP5's page to a page at a University advertising the position.

THE CCP5 PROGRAM LIBRARY

Copies of the newsletter no longer include a complete description of the program library. If readers wish to obtain a copy of the documentation it is available by anonymous ftp or through the World Wide Web page. The program library description is in ccp5.newsletters/library directory (postscript and ASCII text versions).

Request for Contributions

Readers are reminded that contributions are always welcome. Contributions may be sent by Email in LaTeX. WORD documents should preferably be sent in rtf format. Documents for inclusion in the next newsletter can now be sent as HTML.
Index of previous newsletters

CCP5