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首页> 外文期刊>Journal of Applied Crystallography >TRY, a new computer program for crystal structure analysis from diffraction data based on internal coordinates and on a molecular modelling procedure free of redundant coordinates
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TRY, a new computer program for crystal structure analysis from diffraction data based on internal coordinates and on a molecular modelling procedure free of redundant coordinates

机译:TRY,一种新的计算机程序,用于基于内部坐标和无冗余坐标的分子建模程序从衍射数据中进行晶体结构分析

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摘要

A procedure is described which allows structure modelling using a number of internal coordinates that does not exceed the number of degrees of freedom of the problem. The modelling then becomes a strictly analytical procedure and structural refinement from diffraction data can be carried out avoiding the use of singular matrices. A practical 'symbolic language' with a simple syntax allows easy molecular building even in intricate cases. Based on this procedure, a new computer program for the study of crystal structures ( TRY), particularly suited for fibrous polymers, has been created. The program is available at http://www.theochem.unisa.it/try.html.
机译:描述了一种过程,该过程允许使用不超过问题自由度数量的多个内部坐标进行结构建模。然后,建模成为严格的分析过程,可以避免使用奇异矩阵而根据衍射数据进行结构优化。实用的“符号语言”和简单的语法即使在复杂的情况下也可以轻松构建分子。基于此过程,已创建了一种新的计算机程序,用于研究晶体结构(TRY),特别适用于纤维状聚合物。该程序可从http://www.theochem.unisa.it/try.html获得。

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