EPSRC UK National Service for Computational Chemistry Software

NSCCS为实验者提供了完整的服务，包括为他们的问题推荐合适的方法和软件包的初步科学咨询，关于这些软件包的培训，最后为实验者提供运行他们计算的硬件资源--这是当地通常无法获得的支持水平。此外，NSCCS亦为刚开始工作的年轻计算化学家、在本地设施进行大部分研究但需要使用本地没有的特定软件套件的计算化学家，以及更愿意集中精力维持最先进的实验实验室和利用NSCCS设施进行计算的联合计算/实验化学家提供宝贵的支援。NSCCS有一个严格的同行审查程序。所有的申请(除了那些只要求泵启动时间的申请)都将由服务经理选择的裁判进行同行审查。推荐人将从该服务的过去或现在的用户和/或英国各地的其他计算化学家中选出。该服务引以为豪的是，裁判报告的周转时间很快，通常是在收到申请后的两到四周内。目前的设施是在量子化学软件的良好基础上发展起来的，支持近30个最新版本的软件包。其中至少有一半在英国的任何其他中央计算资源上都不可用。目前，大约一半的软件储备是在量子化学领域，其余的是模拟和固态软件包。在过去几年里，已经安装了许多材料和生物化学包，以鼓励这些社区的用户使用该服务。我们的软件资产现在比以往任何时候都更广泛，代表了一个最先进的代码库。在接下来的五年里，我们计划继续支持这种广泛的软件，在出现最新版本时升级到它们，并根据需求增加更多的包。NSCCS培训方案于2001年首次推出，现在是NSCCS的一个组成部分。我们的培训计划对英国各地用户使用现有软件包的能力产生了重大影响。该服务全年为其用户提供一对一的培训课程，每年向所有英国学者开放三到四个软件研讨会。这两类培训的目的不同，都已成为该处的重要组成部分。

The NSCCS provides a complete service for experimentalists, including an initial scientific consultation to recommend appropriate methods and software packages for their problem, training on these packages and finally providing experimentalists with hardware resources on which to run their calculations - a level of support which is normally not available locally. The NSCCS also provides invaluable support to young computational chemists who are just embarking on their careers, computational chemists who carry out most of their research on local facilities but need access to a particular software package not available locally, and joint computational/experimental chemists who prefer to focus their efforts on maintaining state-of-the-art experimental laboratories and to make use of the NSCCS facilities to run their computations. The NSCCS has a rigorous peer-review process. All applications (with the exception of those requesting pump-priming time only) will be peer-reviewed by referees chosen by the Service Manager. Referees will be selected from past or present users of the Service and/or other computational chemists around the UK. The Service prides itself on its fast turnaround time of referees' reports, which is normally within two to four weeks of an application being received. The current facility, which developed from a well-established base in quantum chemistry software, supports nearly 30 software packages in their most recent versions. At least half of these are not available on any other central computing resource in the UK. At present, approximately half of the software holdings are in the quantum chemistry area and the rest are simulation and solid-state packages. Many of the materials and biological chemistry packages have been installed over the past few years to encourage users from these communities to use the Service. Our software holdings are now more extensive than ever and represent a library of state-of-the-art codes. Over the next five years, we plan to continue to support this breadth of software, upgrading to the newest versions as they appear and adding further packages as demand dictates. The NSCCS training programme was first introduced in 2001 and this is now an integral part of the NSCCS. Our training program has had a major impact on the ability of users around the UK to use the available software packages. The Service runs one-to-one training sessions for its users throughout the year, and three or four software workshops per year that are open to all UK academics. The two types of training serve different purposes and both have become an essential part of the Service.