AMBER/CHIMERA INTEGRATION

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。 学习如何适当地为分子力学程序准备输入文件通常是一个艰难的过程。在这一点上，琥珀与其他MM节目没有什么不同。该项目的目的是大大减少为Amber套装程序准备输入所需的工作量，在某些情况下，可以直接从Chimera内部执行这些程序/功能，并视情况查看其输出。 张伟是Sleap的主要开发者，这是一个为琥珀创建和编辑分子系统的新程序。他正在与Chimera开发团队的Eric Pettersen密切合作，创建从Chimera到Sleap功能的接口。张博士可以直接提交访问Chimera的SVN源代码存储库，他所做的更改将出现在Chimera的下一个每日构建中，这允许快速周转以进行测试和调试。

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. It is typically an arduous process to learn how to properly prepare input files for molecular mechanics programs. Amber is no different from other MM programs in this regard. The aim of this project is to greatly reduce the effort required to prepare input for the Amber suite of programs and in some cases to make it possible to directly execute those programs/functions from within Chimera and view the output thereof as appropriate. Wei Zhang is the principal developer of sleap, a new program for creating and editing molecular systems for Amber. He is coordinating closely with Eric Pettersen of the Chimera development team in creating interfaces from Chimera into sleap's functionality. Dr. Zhang has direct commit access into Chimera's SVN source code repository, and changes he makes appear in the next Chimera daily build, which allows for quick turnaround for testing and debugging.