SCALABLE MOLECULAR DYNAMICS SOFTWARE NAMD

这个子项目是利用资源的许多研究子项目之一。 由NIH/NCRR资助的中心拨款提供。对子项目的主要支持 子项目的首席调查员可能是由其他来源提供的， 包括美国国立卫生研究院的其他来源。为子项目列出的总成本可能 表示该子项目使用的中心基础设施的估计数量， 不是由NCRR赠款提供给次级项目或次级项目工作人员的直接资金。 纳米级分子动力学，http://www.ks.uiuc.edu/Research/namd/) 是一个并行分子动力学程序，设计用于高性能模拟 生物大分子系统[1，2]。NAMD采用优先顺序的消息驱动 Charm++/Converse并行运行时系统的执行能力 (http://charm.cs.uiuc.edu/)，允许在两个平台上实现出色的并行扩展 并行超级计算机和商用工作站集群。NAMD是分布式的 向超过44,000名注册用户免费提供源代码和便利 预编译的二进制文件。11,700名用户已经下载了多个版本。2005年 NAMD参考论文[2]已被引用1500多次。NAMD 2.7发布 2010年10月，它已被超过4600名用户下载，其中800名是由美国国立卫生研究院资助的。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. NAMD (Nanoscale Molecular Dynamics, http://www.ks.uiuc.edu/Research/namd/) is a parallel molecular dynamics code designed for high performance simulation of large biomolecular systems [1, 2]. NAMD employs the prioritized message-driven execution capabilities of the Charm++/Converse parallel runtime system (http://charm.cs.uiuc.edu/), allowing excellent parallel scaling on both massively parallel supercomputers and commodity workstation clusters. NAMD is distributed free of charge to over 44,000 registered users as both source code and convenient precompiled binaries. 11,700 users have downloaded multiple releases. The 2005 NAMD reference paper [2] has been cited over 1500 times. NAMD 2.7 was released in October 2010 and has been downloaded by over 4,600 users, 800 NIH-funded.