Preparation of the Program DUPLEX for Release to the Scientific Community

这一SGER奖是为了表彰准备向科学家学术社区发布的分子力学程序DUPLEX。该程序计算DNA的能量最小化结构，以及被外来物质共价修饰的DNA。它有几个独特的特征，使它有别于其他最先进的分子力学。这些特征使得它对希望生成此类DNA的原子分辨率视图的不同学科的科学家特别有价值。对代码的紧急请求不得不被推迟，因为该程序还没有准备好供不能为Cray超级计算机用FORTRAN编码的工人使用。不需要任何FORTRAN编码的双工、完全记录和自动化操作将通过诸如量子化学家程序交换之类的适当机制来分发。//

This SGER award is for the preparation of the molecular mechanics program DUPLEX for release to the academic community of scientists. The program computes energy minimized structures of DNA, and of DNA covalently modified by foreign substances. It has several unique features that distinquish it from other state-of-the-art molecular mechanics. These features make it particularly valuable to scientists from various disciplines who wish to generate atomic resolution views of such DNAs. Urgent requests for the code have had to be deferred because the program is not ready for use by workers who cannot code in FORTRAN for a Cray Supercomputer. DUPLEX, fully documented and automated to operate without requirement for any FORTRAN coding will distributed via a suitable mechanism such as the Quantum Chemists' Program Exchange.//