EPSRC UK National Service for Computational Chemistry Software

NSCCS为实验人员提供全面的服务，包括初步的科学咨询，为他们的问题推荐合适的方法和软件包，培训这些软件包，最后为实验人员提供硬件资源，以运行他们的计算-这是当地通常无法获得的支持水平。该NSCCS还提供了宝贵的支持，年轻的计算化学家谁是刚刚开始他们的职业生涯，计算化学家谁进行了他们的大部分研究在当地的设施，但需要获得一个特定的软件包在当地不可用，和联合计算/实验化学家谁喜欢把他们的努力集中在维持国家的-艺术实验室，并利用NSCCS设施来运行他们的计算。该委员会有一个严格的同行审查程序。所有申请（仅要求泵启动时间的申请除外）将由服务经理选择的推荐人进行同行评审。裁判将从过去或现在的服务用户和/或英国各地的其他计算化学家中选出。该处引以自豪的是，裁判员报告的周转时间很快，通常在收到申请后两至四周内完成。目前的设施是在量子化学软件的基础上开发的，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，大约一半的软件是在量子化学领域，其余的是模拟和固态软件包。许多材料和生物化学软件包已在过去几年中安装，以鼓励来自这些社区的用户使用该服务。我们拥有的软件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一范围的软件，升级到最新版本，并根据需求增加更多的软件包。2001年首次推出了非国家儿童安全协调委员会培训方案，该方案现已成为非国家儿童安全协调委员会的一个组成部分。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。这两类培训服务于不同的目的，两者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.