Collaborative Research: Designing and Assessing Effective "Hands-On" Training for Computational Science

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Biomolecular simulation is rapidly growing in popularity and scope of application. It is no longer the preserve of a few specialist groups but is widespread - part of the ?toolkit? used by researchers in a wide variety of fields, often closely integrated with other experimental research techniques. As the use of biomolecular simulation grows, a corresponding boom in software development is taking place. Giving researchers the right tools and training to develop such software will reduce the amount of ?wheel-reinvention?, consequently improve research productivity, and make research more cost-effective.An important question that arises however, is how do we judge the effectiveness of the tools and training used? This grant will help develop answers to such questions in the context of CECAM Extended Software Development workshop on biomolecular simulations, that will be held in Juelich, Germany on October 12-25 2015. This workshop will provide hands-on tutorials incorporating active learning approaches. The workshop will advance the way interdisciplinary computational science training is conducted as well as how tools to support computational science are developed. This grant will also support the participation of up to twelve US-based scientists to attend this workshop and contribute to achieving workshop objectives.The impact of this workshop will be significant in three directions: It will (i) provide support for US junior and early career scientists to learn a plethora of new tools and techniques central to their science, (ii) lead to an improvement to the ?tools? being developed as well as the methodology by which the effectiveness of tools is assessed, and (iii) move towards a method of data-driven and dynamic organization of workshops. This provides a natural evolution in the sophistication of simple ?hackathons?. It will provide a template for how future multidisciplinary hands-on workshops training can be organized.Lessons learned from this workshop will be used as a basis to improve future computational science classes at Rutgers, Rice and elsewhere. The workshop participants will be selected in order to have a broad representation of the communities we want to engage. The PIs will have a special outreach activity to early career scientists (newly established faculty and post-doctoral researchers) as well as graduate students, and will encourage the participation of minorities and women.This workshop will (i) improve the ability of non-computing specialist scientists to utilize existing tools and software better, but also help formulate their needs and requirements better, (ii) enable tool-smiths to answer a critical and recurring question, viz., how to separate the impact and suitability of tools from the effectiveness of the techniques used to teach and train?, (iii) develop exercises that will not only improve scientific productivity but also enable domain scientists to understand how to employ tools that reach adequate scales seamlessly from their local environments to remote resources, (iv) propose an agenda and a set of exercises that will be adaptive based upon real-time feedback and assessment, and serve as a template that can be generalized and instantiated to other domains.