MSpin-J耦合。一个用于预测标量耦合和快速实现卡尔普斯关系的模块化程序。
MSpin-JCoupling. A modular program for prediction of scalar couplings and fast implementation of Karplus relationships.
作者信息
Navarro-Vázquez Armando, Santamaría-Fernández Raquel, Sardina F Javier
机构信息
Departamento de Química Orgánica and Centro Singular de Investigación en Química Biolóxica e Materiais Moleculares (CIQUS), Universidade de Santiago de Compostela, Santiago de Compostela, 15782, Spain.
出版信息
Magn Reson Chem. 2018 Jun;56(6):505-512. doi: 10.1002/mrc.4667. Epub 2017 Oct 15.
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.
MSpin-J耦合是一个模块化程序，用于使用多种卡尔普斯关系预测标量耦合。该程序专为小分子分析而设计，可在图形模式或命令行模式下运行。该程序的架构高度模块化，通过完整的C++编程接口，可以快速实现新方程，并作为运行时可加载插件进行部署。
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