AMBER/CHIMERA INTEGRATION

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 学习如何正确地为分子力学程序准备输入文件通常是一个艰巨的过程。 Amber在这方面与其他MM程序没有什么不同。 该项目的目的是大大减少为Amber程序套件准备输入所需的工作量，并在某些情况下可以直接从Chimera内部执行这些程序/功能，并酌情查看其输出。 Wei Zhang是sleap的主要开发者，sleap是一个为Amber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。 Zhang博士可以直接提交访问Chimera的SVN源代码库，他所做的更改会出现在下一个Chimera日常构建中，这使得测试和调试能够快速周转。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. 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.