CCP5 Flagship DL_MONTE: Monte Carlo Simulation of Condensed Phases

计算机模拟是科学的“第三条道路”，是对传统的理论和实验学科的补充。它允许人们在计算机上进行实验--一种虚拟现实，人们可以在其中研究从亚原子粒子到星系形成的一切。有几种计算机模拟的方法。其中一个重要的研究方向是蒙特卡罗(MC)模拟。它使用计算机生成的随机数来模拟在化学、物理和化学工程中通常研究的液体和固体材料中遇到的热波动的影响。近年来，人们致力于开发更复杂的MC算法，使人们能够研究越来越复杂的材料和现象。然而，这些算法本身正变得如此复杂，以至于它们不能轻易地由单独的研究小组单独实现。事实上，这样做将是对努力的浪费。因此，需要算法专家编写易于与其他研究人员共享的软件。该软件将需要精心构建，高效，可移植，良好的文件和良好的支持。这项建议的主要目的就是满足这一需求。它将涉及一个在蒙特卡罗算法的设计、实施和应用方面经验丰富的专家小组，他们将建立一套通用的软件，供学术界和工业界的用户随时使用，并得到适当培训的支持。

Computer simulation is the "third way" in science, complementing the traditional disciplines of theory and experiment. It allow one to do experiments on a computer - a kind of virtual reality in which one can study everything from subatomic particles to galaxy formation. There are several approaches to computer simulation. An important one is Monte Carlo (MC) simulation. This uses computer generated random numbers to mimic the effects of thermal fluctuations encountered in liquid and solid materials such as are commonly studied in Chemistry, Physics and Chemical Enginnering. In recent years great effort has been dedicated to developing ever more sophisticated MC algorithms which allow one to study more and more complex materials and phenomena. However these algorithms are thermselves becoming so complex that they can't be easily implemented separately by individual research groups. Indeed to do so would be a wasteful reproduction of effort. There is thus a need for algorithmic experts to write software which can be easily shared with other researchers. This software will need to be carefully constructed, efficient, portable, well documented and well supported. The main aim of this proposal is to meet this need. It will involve a team of experts experienced in design, implementation and application of Monte Carlo algorithms constructing a general purpose suite of software which will be readily available to users in academia and industry, and supported by appropriate training.