CCP5: The Computer Simulation of Condensed Phases

CCP5为所有致力于开发和利用日益强大的凝聚态物质计算机模拟方法的英国科学家提供支持。这些方法的范围从原子论--探索材料的原子水平行为--到其他模拟性质的方法，比如数量级、更大的长度尺度--中观尺度--以及非常长的时间尺度。了解化学和物理行为对于寻找性能更好的新系统至关重要。CCP5将维护、支持、开发和传播一套在英国学术界、国际上和工业界广泛使用的最先进的模拟代码。这些技术包括经典的分子动力学、蒙特卡罗、耗散粒子动力学和格子玻尔兹曼方法以及嵌入量子力学/分子力学。我们提出了一个雄心勃勃的持续支持和发展计划，所有这些都是由用户需求驱动的。我们希望添加新的功能，但也将大大提高不同程序之间的互操作性。这将通过工具链和工作流程实现，以便更有效和更好地协助建立模型、模拟运行和结果分析以及组合模拟模式。CCP5促进将这些代码应用于越来越广泛的跨学科科学问题，并制定和传播适用于所有类别材料的新代码和方法的成功战略，使许多科学领域从CCP5的参与中受益。授权期内的应用将包括但不限于固态材料、聚合物、胶束、液体、液体混合物、液晶、表面、界面和薄膜、均相和非均相催化剂、矿物和生物系统。为了最大限度地发挥这些方法的影响，我们建议举办会议、研讨会、培训活动，目标是未来的专家或希望将这些技术应用于特定问题的实验者。其中几个将是其他CCP的。我们将赞助科学家之间的合作，并为学生提供奖学金，让他们参与企业或欧洲的短期项目。凭借其广泛的范围和许多不同技术的经验，CCP5社区处于有利地位，可以跨广泛的学科传递知识和专业知识这一应用程序解决了将原子建模推向更长时间和更长尺度的主要国际挑战，提出了一系列软件工具链，将第一原理(量子)与创新的粗粒度和中尺度方法相联系，从而提供准确的多尺度方法。英国的这些类型的模型处于国际研究的前沿，但如果英国要在激烈的国际竞争中保持其地位，对这一领域的维护和开发的持续支持是必不可少的。

CCP5 provides support for all UK scientists engaged in developing and exploiting increasingly powerful computer simulation methods forcondensed matter. These range from the atomistic - probing the atomic level behaviour of materials - to others that model propertiesover orders of magnitude larger length scales - the mesoscale - and very long timescales. Understanding chemical and physical behaviour is essential to finding new systems with improved performance. CCP5 will maintain, support, develop and disseminate a set of state-of-the-art simulation codes used widely in academia both in the UKand internationally, and in industry. The techniques include among others classic molecular dynamics, Monte Carlo, dissipative particle dynamics and Lattice Boltzmann methods and embedded quantum mechanics/molecular mechanics. We propose an ambitious plan of sustained support and development, all driven by user demand. We wish to add new features but also will implement greatly increased interoperability between different programs. This will be achieved by toolchains and workflows to allow more efficient and better assisted setups of models, simulation runs and the analysis of results as well as combined simulation modes.CCP5 fosters the application of these codes to an increasingly wide range of interdisciplinary scientific problems, with a successful strategy of developing and disseminating new codes and methods for all classes of materials, so that many scientific areas benefit from CCP5 involvement. Applications in the grant period will include, but are not limited to, solid state materials, polymers, micelles, liquids, liquid mixtures, liquid crystals, surfaces, interfaces and films, homogeneous and heterogeneous catalysts, minerals and biosystems. To maximise the impact of these methods, we propose to run conferences, workshops, training events aimed at the future specialist or the experimentalist wishing to apply the techniques to a particular problem. Several of these will be other CCP's. We shall sponsor collaborations between scientists and provide bursaries for students to work on short projects with industry or in Europe. With its wide scope and experience of many different techniques the CCP5 community is well placed to transfer knowledge and expertise across a wide range of disciplinesThis application addresses the major international challenges of pushing atomistic modelling to much longer time- and lengthscales, by proposing a chain of software tools to link consistently first principles (quantum) and innovative coarse-grained and mesoscale methods, and thus providing accurate multiscale methods. UK modelling of these types is at the forefront of international research, but continued support for maintenance and development in this area is essential, ifthe UK is to maintain its position in the light of intense international competition.