SI2-CHE: ExTASY: Extensible Tools for Advanced Sampling and analYsis

当我们试图开发新材料和新药物时，我们面临的最大问题之一是我们所理解并可以通过化学和物理操纵的单个分子的大小和复杂性与我们想要制造的材料或我们希望影响的生物系统的大小和复杂性之间的巨大差距。计算机模拟方法对于预测单个分子的性质和行为非常有用--例如，一种潜在的新聚合物或一种新发现的蛋白质--但是，当我们可能有1，000，000，000，000，000，000个分子在一起时，这种行为与真实的世界情况有什么关系呢？处理这么多的单个分子完全超出了计算机的能力，但幸运的是，我们不必这样做。只要我们能够研究足够大的样本，我们对大块材料性质的预测应该是可靠的。所需的样本量通常非常大，但幸运的是，越来越多的范围内，最强大的现代计算机可以处理。该项目的目的是开发必要的软件，以支持这些类型的“合奏”计算;软件将是非常通用的，因此理论上能够应用到许多不同的科学领域。

One of the biggest problems we face as we try to develop new materials and new medicines is the enormous gap between the size and complexity of the individual molecules that we understand and can manipulate through chemistry and physics, and the size and complexity of the materials we want to make or biological systems we wish to influence. Computer simulation methods are extremely useful for predicting the properties and behaviour of individual molecules - e.g. of a potential new polymer or a newly-discovered protein - but how will that behaviour relate to the real world situation when we have maybe 1,000,000,000,000,000,000,000 of them together? It is completely beyond the power of computers to deal with this number of individual molecules, but fortunately we don't have to. As long as we can study a big enough sample of them, our predictions of the properties of the bulk material should be reliable. The required sample size is often very large, but fortunately increasingly within the range that the most powerful modern-day computers can deal with. The aim of this project is to develop the software necessary to support these types of 'ensemble' calculations; software which will be very versatile and so theoretically able to applied to very many different areas of science.