Search Results for "z-push"

...The program is developed as a graphical interface for MOLCAS program package, however it's adaptive nature makes possible using luscus with other computational program packages and chemical formats. If you use this program, please cite: G. Kovačević, V. Veryazov, J. Cheminformatics, 7 (2015) 1-10; DOI: 10.1186/s13321-015-0060-z

Olex2 is visualisation software for small-molecule crystallography developed at Durham University/EPSRC. It provides comprehensive tools for crystallographic model manipulation for the end user and an extensible development framework for programmers. The project has been supported by Olexsys Ltd since 2010.

...Disctretization leads to generalized eigenvalue problem, which is solved by procedures from LAPACK libraries. The program is implemented in C++, it runs as a single thread. The implemented algorithm is described in the following papers: 1. Z. Romanowski, "Adaptive solver of a Kohn-Sham equation for an atom", Modelling Simul. Mater. Sci. Eng. vol. 17, 045001 (2009) 2. Z. Romanowski, "Application of h-adaptive, high order finite element method to solve radial Schrödinger equation", Molecular Physics, vol. 107, pp. 1339-1348 (2009). Further questions: romz@wp.pl

...晶体坐标变换 -分数坐标和直角坐标互转 -向ａ,ｂ,ｃ三个方向堆积i,j,k个晶胞 -按给定对称关系得出所有相关原子 -按空间群对称性由不等价原子推出晶胞内所有原子 -查看空间群信息及对称等价位置 -自动转换*.cif文件 B. 分子坐标变换 -按指定对称操作任意平移、旋转、反映或反演当前的坐标 - 将一组坐标的中心平移到原点 -自动点群识别 -自动调整分子取向，包括 1)自动将分子的主轴调整到x,y,z轴上 2)自动将分子的自定义的某个轴调整到自定义的另外一个轴上 C. 各种文件格式的转换 注：Windows Vista使用注意：将cartes.exe的兼容模式改成Windows XP，并从用“管理员运行模式”