WebIf the coordinate entry describes a structure determined by a technique other than crystallography, CRYST1 contains a = b = c = 1.0, alpha = beta = gamma = 90 degrees, space group = P 1, and Z = 1. The Hermann-Mauguin space group symbol is given without parenthesis, e.g., P 43 21 2. WebThe Crystallographic Section describes the geometry of the crystallographicexperiment and the coordinate system transformations. CRYST1. Overview. The CRYST1 record presents …
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WebSep 15, 2024 · 比如含有CRYST1字段的pdb文件、GROMACS程序的gro文件、cif文件、VASP的POSCAR、CP2K的restart文件、含有平移矢量(Tv)的Gaussian输入文件,等等,完整列举见《使用Multiwfn非常便利地创建CP2K ... WebValue. cryst1 returns a list of class ‘cryst1’ with the following components: abc. a numeric vector of length 3 containing the norms of the lattice vectors a, b and c. abg. a numeric vector of length 3 containing the angles between the lattice vectors $\alpha$, $\beta$ and $\gamma$. sgroup. a character string giving the Hermann-Mauguin ... sinach and cece winans
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WebSep 4, 2024 · 对于从事生物行业的朋友们来说,PDB文件和蛋白质结构是很多人绕不过去的问题。. 然而对于天天跑电泳过柱子的生物狗来说,PDB文件打开后与天书无异。. 这里,我转载一篇网上看到的关于PDB文件内记号说明的文章,希望对大家有用!. 教你读懂蛋白质 … http://bbs.keinsci.com/thread-16491-1-1.html Webadd_box_sides:给输出的pdb中增加CRYST1字段定义盒子,盒子尺寸对应体系中原子最大、最小坐标。如果写诸如add_box_sides 1.2,则会给盒子各方向再增加1.2埃,避免做模拟时有某些边界的原子和镜像盒子里的原子间存在不合理接触. 分子设定 sina chand shanbeh