CCP5: The computer Simulation of Condensed Phases.

CCP5 provides support for all UK scientists engaged in developing and exploiting computer simulation methods for condensed matter systems. It supplies the main forum for atomistic simulation studies in the UK, is committed to developing new codes and techniques and fosters the application of simulation methods to an increasingly diverse range of scientific areas in both academia and industry. A distinctive feature of CCP5 is its successful strategy of developing and disseminating new codes and methods across all classes of materials, which means that many scientific areas have benefitted from CCP5 involvement. These include, but are not limited to, solid state materials, polymers, micelles, liquids, liquid mixtures, liquid crystals, surfaces and interfaces, homogeneous and heterogeneous catalysts, minerals and biosystems. Furthermore, by focussing on many different techniques the community can transfer knowledge and expertise across a wide range of disciplines. The primary tools that are used and supported are classical molecular dynamics, Monte Carlo and energy minimisation methods covering atomistic through to multi-molecular systems. UK modelling is at the fore-front of international research, but continued support for new code and technique development in this area is essential, if the UK is to address the major international challenges of pushing atomistic modelling to much longer time- and length-scales, linking first principles (quantum) and innovative coarse-grained and mesoscale methods to provide accurate multi-scale methods.

Support of CCP5 will provide benefit for a large number of researchers in academia and industry in the UK, who use molecular simulation methods in the course of their work. Currently, there are 373 UK members, although with nearly 6000 software license registrations the benefit of the software is felt by a far larger community. By extension of the vibrant molecular simulation community within the UK, world science also benefits from the progress, innovation, cultural exchange and software that the project engenders. Furthermore, by continuing the training and development of the usability of simulation codes for the non-specialists, this group of users is expected to grow.

The research and development groups in UK industry also benefit as computer simulation is often seen as a viable alternative to costly experimental screening and test-bedding. In addition, many companies have good links with academic groups working in this area who will also be able to deliver new ideas and fundamental understanding of a range of materials of commercial value to UK industry, which coupled with the underpinning science will assist in the development of innovative future technologies. Industry will also benefit from the trained personnel coming from the different research groups that make use of the software and training supplied by CCP5. In addition, CCP5 members from industry regularly attend workshops to which international speakers have been invited. This enables industry to keep abreast of the cutting-edge challenges that face the computer simulation community.

The societal benefits will primarily be made through the subsequent development of new materials that will be cheaper and more environmentally friendly and biocompatible; thereby improving the well-being of those employed in the relevant industries as well as the general populations who are affected by the environmental and medical impacts of the current generation of materials.