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

这仍然是一个棘手的问题，我们在英国如何才能最好地支持化学科学中具有国际竞争力的软件的开发，以及在这一领域工作的人。在美国，一群顶尖的计算科学家和软件工程师（Vijay Pande，Teresa Head-Gordon，Cecilia Clementi和Shantenu Jha）已被指控，作为NSF-S2 I2计划的一部分，为一个新的软件研究所的概念化运行一系列研讨会，专注于化学，生物化学，组织者希望借此机会与来自同一社区的英国研究人员接触，并建立一个跨大西洋网络，以发展和推广这一领域的最佳做法。虽然英国的情况不同，我们的优先事项和支持和发展的方法可能不同，但重要的是我们在国际环境中保持充分的信息和可见度。这笔旅费赠款将使EPSRC资助的活动的代表能够最密切地参与这一问题（协作计算项目、英美协作软件开发活动的领导者，和相关的博士培训中心），与美国研究领导人会面，讨论一系列正在进行的研讨会，以发展建立（在美国）一个专门的软件研究所。由于这些活动，我们将有明确的，最新的信息，在这一领域的发展趋势，与美国主要意见形成者的良好联系，以及大量的定量和定性数据，可以根据这些数据做出关于如何在英国最好地支持软件开发的有根据的决策。

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.