CCP1 Codes Workshop

During 26-28 November, 2001 we held the first in a series of training events designed to help the UK academic community make use of the software maintained by the Daresbury in support of CCP1. We will provide an update on the software capabilities and instructions in the use of the software, with the opportunity to take part in hands-on sessions. We also held a session on the CCP5 simulation code, DL_POLY.

List of Topics

1. Ab-Initio Quantum Chemical calculations using GAMESS-UK

   • Density functional theory (based on the CCP1 DFT module).
   • MRDCI, Direct-CI and Multi-Reference Perturbation Theory.
   • Relativistic calculations using the ZORA Hamiltonian
   • Performance and software configuration on Linux commodity clusters

   see http://www.cfs.dl.ac.uk for more information.

2. Molecular Simulation using DL_POLY

   • The DL_POLY force field and its specification
   • Molecular dynamics Integration algorithms
   • Constraint dynamics and potential of mean force calculations.
   • The Java and Cerius-2 GUI options.

   see http://www.cse.clrc.ac.uk/msi/software/DL_POLY/index.shtml for more information.

3. QM/MM Calculations

   • ChemShell as a tool for performing QM/MM calculations. The examples provided will use GAMESS-UK and the QM code and DL_POLY and GULP as the force field engines, but support for other QM and MM packages will be discussed. Methodologies appropriate for enzyme, zeolite and metal oxide surface modelling will be included.

     A GUI is available within Cerius-2 and will be available for use in the hands-on sessions.

     see http://www.cse.clrc.ac.uk/Activity/ChemShell for more information.

   • the GAMESS-UK interface to CHARMM.

     For users of CHARMM the option to incorporate GAMESS-UK ab-initio calculations into the energy expression will be described.

4. Graphical interfacing using Python

   • Introduction to scientific programming in python
   • The prototype CCP1 GUI, which is based on the open source modelling environment PyMol ( see http://www.pymol.org). The discussion will include the procedures for customisation for other quantum chemistry codes.

There is still considerable flexibility in the programme and we are are happy to consider suggestions for particular aspects of the capability of the software, e.g. calculations on particular classes of chemical systems or areas of particular difficulty. Please let us know as soon as possible if you have any particular requests, or if you have suggestions for future code workshops.

For those interested in training on the CRYSTAL code, and the other codes supported by CCP3 please see details of the Analysis 2001 meeting at Daresbury 13th-15th November 2001. http://www.ccp3.ac.uk/Coordination/CCP3/Analysis2001/program.htm

For training on CASTEP please see http://cmt.dur.ac.uk/sjc/castep.html

Further Information

Please contact Paul Sherwood to reserve a place. A number of places are available at the Daresbury hostel for Monday and Tuesday nights, at a cost of 30 pounds per night for bed and breakfast. Alternatively we can provide details of the local hotels.

There will be no registration charge.

This information is also available on the CCP1 web page http://www.ccp1.ac.uk and will be updated as the detailed programme is determined.

The event will directly precede the 12th Machine Evaluation Workshop, and will finish by lunchtime on Wednesday. The timing will hopefully provide at least some participants with the opportunity to attend both, for example those interested in molecular modelling on commodity clusters. For more information on the Machine Evaluation Workshop, please see http://www.cse.clrc.ac.uk/Activity/DisCo.