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【分享】一个共享的晶体结构分析软件包
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一个共享的晶体结构分析软件包 里面一共有 4个模块，在下面的几个帖子说明。 分为15个压缩包，原来缺失的第八个帖子在最后。非常抱歉  如果有需要的，又下载不了。留下你的Email，我给你发过去 CHKSYM CHKSYM uses a Shelx INS file as input. Symmetry analysis output is in the LST file and a summary of all operations including transformation matrices is in the LOG file. The basic sequence used is to 1. Analyse symmetry in the initial cell 2. Check the initial cell and transform to a final and better cell if such exists. 3. Analyse symmetry in the final cell 4. If symmetry related atoms are found in the list use this information to select the most suitable space group. 5. Examine space group and atom list origins and translate atoms if necessary. 6. Apply symmetry reduction. 7. Transform any HKL data file. The LST file is rewound each time the program restarts. Thus for example when the unit cell is transformed a new INS file called CELNEW.INS is written and the details of the transformation selected and of all other possible transformations are present in the LST file. When the program offers to restart using CELNEW the LST file will be rewound if this option is selected. If you want to see the full output select NO and Edit.LST. You can restart using CELNEW later. [ Last edited by zzgyb on 2007-10-23 at 22:25 ] |
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53楼2008-02-26 20:26:35
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ORTEX and ORTEP ORTEX was developed from ORTEP II in the early 1980s and the current version of ORTEX is in many ways similar to ORTEP III but there are differences. The most important differences are; ORTEX uses free format input. The label plotting instructions, 900 series, are not available (ORTEX uses the 900 instruction internally to specify centroids). The save sequence instructions 1100 series are not available Free format input greatly simplifies the editing of ORTEX files on the rare occasions when this is necessary. Among the features ORTEX provides are; Most operations are just mouse clicks Up to 5,000 atoms can be drawn The addition of Bond Classes simplifies bond specification A colour coded unit cell outline is just a mouse click Simple lattice contact search and packing High quality hard copy including direct printing Interface to Raster3D [ Last edited by zzgyb on 2007-9-20 at 12:03 ] |
2楼2007-09-19 11:51:27
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Oscail The Oscail system was developed to make many of the operations involved in crystallography available under Windows. Some of the facilities provided under Oscail are ?Small molecule crystallography - ABSEN for space group determination and bar charts of Cambridge data base and SHELXS and SHELXL for structure solution and refinement ?ORTEX (5000 atom ORTEP) for Visualization, and Photo-realism (Raster3D) including movies. ?POWDIS and POWUTL for Powder diffraction display and simulation ?FORMATS for File format conversion ?Moil韓 for Molecule building and a GUI for TINKER ?CHKSYM for symmetry checking and VOID for lattice void detection and display. The excellent text editor PFE kindly provided by A. Phillips of Lancaster University is used by the system and the very powerful graphics viewer Irfran View is included by kind permission of Irfran Skiljanis. [ Last edited by zzgyb on 2007-9-20 at 12:04 ] |
3楼2007-09-19 11:51:52
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The first version of SHELX was written at the end of the 1960's. The gradual emergence of a relatively portable FORTRAN subset enabled it to be distributed (in compressed form including test data as one box of punched cards) in 1976. SHELX-76 survived unchanged - the extremely compact globally optimized code proved difficult to modify - until major advances in direct methods theory made an update of the structure solution part necessary (SHELXS-86). Rewriting and validating the least-squares refinement part proved more difficult but was finally achieved with SHELXL-93. SHELXS-86 and SHELXL-93 were as far as possible upwards compatible with SHELX-76 (for example the format of the reflection data file was unchanged) and are now employed in well over 50% of all small-molecule structure determinations. A commercial version including interactive reciprocal and real space graphics is available in the form of the Siemens SHELXTL system. A further release of SHELX in the current millenium was never intended, but the increased (mis)use of the programs by macromolecular crystallographers, and some changes to CIF format, have unfortunately made it necessary to release this new version of the complete package as SHELX-97. This also provided an opportunity to update the structure solution algorithms, to fix various bugs, and to improve the documentation. Various beta-test versions were made available to selected guinea-pigs in 1996; these should be referred to as SHELX-96, and the final release (in 1997) as SHELX-97. For the latest news the SHELX homepage at http://linux.uni-ac.gwdg.de/SHELX/ should be consulted. Programs SHELX-97 contains the following six executable programs: SHELXS - Structure solution by Patterson and direct methods. SHELXL - Structure refinement (SHELXH for refinement of very large structures). CIFTAB - Tables for publication via CIF format. SHELXA - Post-absorption corrections (for emergency use only). SHELXPRO - Protein interface to SHELX. SHELXWAT - Automatic water divining for macromolecules. The structure solution program SHELXS now includes more powerful direct methods (Sheldrick, 1990) and the use of the Patterson vector superposition method (Sheldrick et al., 1993) - completely different to the naive Patterson interpretation algorithm used in SHELXS-86 - for the automatic location of heavy atoms. This new Patterson interpretation routine is not only effective for small structures, but is also useful for the location of heavy atom sites from isomorphous or anomalous F data of macromolecules. The refinement program SHELXL includes many new features to make it easier to use for macromolecules, even at moderate resolution (say better than 2.5?. It also incoporates a large number of small improvements suggested by small-molecule users of SHELXL-93. In view of the fact that users were encouraged to adapt the 1993 version of CIFTAB, which produces tables from the CIF format files generated by SHELXL, only minor corrections have been made to this program. An anonymous user has kindly donated the program SHELXA that can be used to make an 'absorption correction' by fitting the observed to the calculated intensities (like DIFABS). This is intended for emergency use only, e.g. when it is impossible to apply proper absorption corrections because the world's only crystal has been lost before measurements of crystal faces or azimuthal scans could be made. It would be quite unethical to submit a structure processed in this way for publication, and the anonymous donor does not wish to be cited in this non-existent publication since it would ruin his scientific reputation! A new feature in SHELX-97 is an interactive interface program SHELXPRO that is specific to protein applications; SHELXS and SHELXL are very general and in no way specific to certain types of crystal structure. SHELXPRO handles problems of communication with other widely used protein programs; for example it can convert PDB to SHELX format, adding appropriate restraints etc., and can generate sigma-A maps etc. for map interpretation programs such as O. SHELXPRO also displays the refinement results in the form of Postscript diagrams, and facilitates deposition of the refined structure with the PDB. SHELXWAT is a shell program that calls SHELXL iteratively to locate and refine solvent water atoms in macromolecules. [ Last edited by zzgyb on 2007-9-20 at 12:09 ] |
4楼2007-09-19 12:53:39