Sakai Applications: Chemistry

Chemistry Applications

This work package is founded on the coordination activity which CCLRC and in particular Daresbury Laboratory holds on behalf of the UK Collaborative Computational Projects These are real, rather than virtual organisations, funded by several research councils (EPSRC, BBSRC, PPARC), which have in several cases existed since the late 1970s.

The e-CCP project is a collaboration between CCP1 (Quantum Chemistry) of the UK CCPs and the CLRC Daresbury Laboratory's e-Science Centre The project aims to develop, with broad consensus, mechanisms to facilitate the interoperation of quantum chemistry and other codes, allowing, for example, a plug-and-play approach to techniques such as QM/MM, or tools such as graphical user interfaces. The e-CCP project also builds on developments in Grid technology and other e-science activities to enable effective use of Grid resources by the quantum chemistry community.

This work package is about producing something which is practically useful for quantum chemistry applicatins based on the desires of the quantum chemistry community. Many of the applications have been developed over a long time period and with considerable effort from many researchers in the UK. These include large high-performance computer codes running on national facilities (CSAR, HPCx) and the JISC JCSR-funded National Grid Service clusters. Examples of the codes include: GAMESS-UK, MOLPRO, DL_POLY, Siesta, CRYSTAL, CASTEP, etc. Some of these codes also have their own GUI front ends which are used to construct appropriate input, submit the jobs for execution and display and annotate output. In some cases there is also a steering function, e.g. in the RealityGrid applications. Use of the GROWL C-based client library will enable Grid functionality to be integrated directly into these ``heritage'' applications and interfaces and with appropriate ``wrappers'' to allow the codes to interact with one another, e.g. in simple workflow scenarios. Indeed there is an associated e-Science project called WOSE, Workflow Optimisation Services (see which will contribute to this goal.

A specific first objective for the e-CCP project was to track and develop, where necessary, emerging standards in computational chemistry data and command representation, with the aim of producing a common widely-accepted format for quantum chemistry data. The project is beginning to gather the requirements for the data and meta-data models and associated tools from the international quantum chemistry community. Additional user input and requirements are being sought. Some information has already been collected via meetings such as those at NeSC Toward a Common Data and Command Representation for Quantum Chemistry and CCP e-Science Workshop. It is also planned to start discussions on the e-CCP TWiki site and email list.

Reference implementations of tools will be available at NeSCForge and data and meta-data models will available at the e-CCP TWiki site. The models will be made available as UML and XML schema. Detailed discussions will take place on the mail list and overview documents will be maintained at the TWiki site. These overviews will include details of the components of the models and software tools and issues associated with each. An initial document, based on the data-type discussions at the NeSC meeting, can now be found at the site. The TWiki documents will be editable by anyone who has registered at the site and been given edit access permissions.

For more information on the e-CCP project, please refer to the e-CCP TWiki site.

Activities and Deliverables