DEVELOPMENT OF AMBER, PROGRAM PACKAGE FOR MOLECULAR MODELING

在过去的一年里，我使用了电脑的设备 图形实验室主要用于帮助开发和测试 琥珀计划。我是广泛分布的 Amber5/UCSF计划，我将继续参与改进和 调试程序。我经历过的琥珀的特征 尤其与自由能计算密切相关， 核磁共振的精细化，以及接口前端，这使得琥珀 对我们来说更简单。无论是直接还是间接，我对加州大学旧金山分校的访问 设施帮助执行了文件中描述的工作， 都是在去年出版的。

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.