MSpin-JCoupling. A modular program for prediction of scalar couplings and fast implementation of Karplus relationships
MSpin-JCoupling. A modular program for prediction of scalar couplings and fast implementation of Karplus relationships
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DOI：
10.1002/mrc.4667
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发表时间：
2018-06-01
影响因子：
2
通讯作者：
Javier Sardina, F.
中科院分区：
文献类型：
--
作者：
Navarro-Vazquez, Armando;Santamaria-Fernandez, Raquel;Javier Sardina, F.
MSpin-J耦合是一个模块化程序，用于使用大量的Karplus关系来预测标量耦合。该程序是专门为小分子分析设计的，可以在图形或命令行模式下运行。该程序的架构是高度模块化的，可以通过完整的C++编程接口快速实现新的方程，并作为运行时可加载插件部署。
MSpin-JCoupling is a modular program for the prediction of scalar couplings using a large variety of Karplus relationships. The program was specially designed for small molecule analysis and can be run in graphical or command-line mode. The architecture of the program is highly modular, and new equations can be rapidly implemented, through a complete C++ programming interface, and deployed as run-time loadable plugins.