DEVELOPMENT OF AMBER, PROGRAM PACKAGE FOR MOLECULAR MODELING

在过去的一年里，我使用了计算机的设施， 图形实验室主要作为开发和测试 琥珀计划 我是一个主要的作者， Amber 5/UCSF计划，我继续参与改善和 调试程序。 琥珀的特点，我一直在 特别是与自由能计算密切相关， 核磁共振细化，和接口前端，这使得琥珀很多 对我们来说更简单。 不管是直接还是间接，我进入加州大学旧金山分校 设施已协助执行文件中所述的工作， 发表于去年。

During the past year, I have used the facilities of the Computer Graphics Laboratory primarily as an aid to developing and testing the Amber program. I am a primary author on the widely-distributed Amber5/UCSF program, and I continue to be involved with improving and debugging the program. Features of Amber that I have been particularly closely involved with include free energy calculations, NMR refinement, and the Interface front end, which makes Amber much simpler to us. Either directly or indirectly, my access to UCSF facilities have aided in performing the work described in papers which were published over the last year.