Sharing best practice in computational chemistry software development - a transatlantic alliance

It remains a thorny question as to how we, in the UK, can best support the development of internationally competitive software in the chemical sciences, and the people who work in this area. In the US, a group of leading computational scientists and software engineers (Vijay Pande, Teresa Head-Gordon, Cecilia Clementi, and Shantenu Jha), have been charged, as part of an NSF-S2I2 program, to run a series of workshops for the conceptualization of a new Software Institute, focused on molecular simulations in chemistry, biochemistry, and materials.

The organisers would like to take this opportunity to engage with UK-based researchers in the same communities, and develop a transatlantic network to develop and promote best practice in this area. Though the UK situation is distinct, and our priorities and methods of support and development may be different, it is important that we remain well informed and very visible in an international context.

This travel grant will enable representatives of EPSRC funded activities most closely involved with this issue (leaders of Collaborative Computational Projects, of UK-US collaborative software development activities, and of relevant Centres for Doctoral Training) to meet with US research leaders around a series of workshops that are being run to develop the case for setting up (in the US) a specialised Software Institute.

As a result of these activities we will have clear, up-to-date information on developing trends in this area, good links to key opinion formers in the US, and a large amount of quantitative and qualitative data on which well-founded decisions can be made as to how Software Development can best be supported in the UK.

In addition to the academic beneficiaries, outlined above, this project will benefit those working in the UK Research Councils to develop policy for the development of software, and of those that write it. This will include the strengths and weaknesses of alternative models for software development (distributed, centralised, embedded, distinct, subject-specific, generic, etc.) software maintenance (licensing, income generation, open versus closed development) and approaches to the development and sustenance of a critical mass of expert programmers who combine professional-standard programming skills with scientific domain knowledge.