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熟练掌握i研究晶体结构的有利工具Mercury---使用方法教程
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Mercury是ccdc晶体数据库自带的一个y可以有效、直接地观看研究晶体结构的软件，也可担负安装使用。它提供了一些列强大的工具来观察晶体及其晶胞的结构。它有如下功能： 1，The ability to display multiple structures simultaneously and to perform least-squares overlay of pairs of structures 2，The ability to manually edit structures including the addition of hydrogen atoms, the addition of bonds, the editing of bond types and the removal of atoms, bonds and molecules 3，The ability to automatically assign bond-types, standardise bond-types to Cambridge Structural Database conventions and to add missing hydrogen atoms 4，The ability to display Bravais, Friedel, Donnay and Harker (BFDH) theoretical crystal morphologies。    Part 1 http://web.mit.edu/hg_v1.4/distr ... rtableHTML/TOC.html上面网站有该软件使用教程。下面是教程的标题目录，具体内容可以该主页观看或下载。看完这个你就会熟练使用Mercury了，可以画出你想要的图！ Table of Contents： Conditions of Use Contacting User Support Acknowledgements 1 Overview of Mercury 2 Introduction to using Mercury 2.1 Overview of the Interface 2.2 Top-Level Menu 2.3 Picking Modes 2.4 Right-Clicking in the Display Area 2.5 Undoing Commands and Resetting the Display 2.5.1 Undoing Commands 2.5.2 Resetting the Display to the Default View Direction, Scale and Perspective 2.5.3 Removing Packing and Nonbonded Contacts 2.6 Selecting and Deselecting Atoms and Molecules 2.6.1 The Purpose of Selecting Atoms and Molecules 2.6.2 Ways of Selecting Atoms and Molecules 2.6.3 Identifying Selected Atoms 2.7 Several Ways of Doing Things 2.8 Command Line Options 3 Loading Structures 3.1 Loading the Cambridge Structural Database or Other CSD-Format Databases 3.2 Loading Structures Found by a ConQuest Search 3.3 Loading a Structure from a File 4 Selecting and Displaying Structures 4.1 Selecting and Displaying Individual Structures 4.2 Displaying Multiple Structures Simultaneously 4.3 Overlaying Crystal Structures 5 Moving the Display and Setting the View Direction 5.1 Translating the Display 5.2 Rotating the Display 5.3 Flipping the Display by 90 Degrees 5.4 Scaling the Display 5.5 Viewing Along Crystallographic Axes 5.6 Viewing Along and Perpendicular to Planes 5.7 Changing the Display Perspective 6 Customising the Display 6.1 Setting General Display Properties 6.1.1 Setting Lighting Effects 6.1.2 Setting Background Colours 6.1.3 Depth Cueing 6.2 Setting Global Structure Display Properties 6.2.1 Setting a Global Display Style 6.2.2 Setting a Global Colouring Scheme 6.2.3 Switching Hydrogens On and Off 6.2.4 Turning All Atom Labels On or Off 6.2.5 Colouring and Resizing All Labels 6.2.6 Customising the Display of Unit Cell Edges and Labels 6.3 Setting Display Properties for Particular Atom(s) or Bond(s) 6.4 Setting Ellipsoid Display Options 6.5 Using Display-Property Dialogue Boxes 6.5.1 Using the Atom Styles, Atom Labels, Atom Colours and Show/hide Dialogue Boxes 6.5.2 Using the Select Color Dialogue Box 6.6 Atom and Molecule Colouring Conventions 6.6.1 Standard Element Colours 6.6.2 Symmetry-Equivalence Colouring 6.7 Bond-Type Display Conventions 7 Centroids and Planes 7.1 Creating Centroids 7.2 Creating Least-Squares Mean Planes 7.3 Creating Miller Planes 7.4 Setting the Display Properties of Centroids and Planes 7.5 Deleting Centroids and Planes 8 Measurement 8.1 Measuring Distances, Angles and Torsions 8.2 Clearing Measurements 9 Displaying Crystal Packing, Slices Through Crystals and BFDH Crystal Morphologies 9.1 Displaying and Labelling Unit Cell Axes 9.2 Colouring Conventions for Unit Cell Axes 9.3 Displaying Packing Diagrams (Assemblies of Unit Cells) 9.3.1 Packing Ranges 9.3.2 Displaying the Contents of a Single Unit Cell 9.3.3 Displaying Several Unit Cells and Fractions of Unit Cells 9.3.4 Switching Packing On and Off 9.4 Displaying Slices Through Crystals 9.4.1 What a Slice Is 9.4.2 Defining and Displaying a Slice 9.5 Displaying Bravais, Friedel, Donnay and Harker (BFDH) Crystal Morphology Display Options 10 Finding Hydrogen Bonds and other Nonbonded Contacts 10.1 Overview of Nonbonded Contact Functionality 10.2 Basic Steps in Defining and Displaying Nonbonded Contacts 10.3 Default Nonbonded Contact Definitions 10.3.1 Default Definition of Hydrogen Bonds 10.3.2 Default Definition of Short Nonbonded Contacts 10.4 Defining New Types of Nonbonded Contacts 10.4.1 Specifying Distance Limits for Nonbonded Contacts 10.4.2 Intramolecular Nonbonded Contacts 10.4.3 Defining a New Type of Hydrogen Bond; The Define H-bonds Dialogue Box 10.4.4 Adding a New Short-Contact Definition; The Define Short Contacts Dialogue Box 10.4.5 Defining a New Type of Specific Contact; The Define Specific Contacts Dialogue Box 10.5 Editing and Copying Nonbonded Contact Definitions 10.6 Deleting Nonbonded Contact Definitions 10.7 Viewing Nonbonded Contact Definitions 10.8 Switching the Display of Nonbonded Contacts On and Off 10.9 Finding Out What Symmetry Operations Were Used to Generate Contacts 10.10 Listing a Summary of the Contacts on View 11 Building Networks of Nonbonded Contacts 11.1 The Purpose of Building a Network 11.2 Basic Steps in Building a Network 11.3 Colouring Conventions for Contacts 11.4 Setting Display Properties of Contacts 11.5 What Network Expansion Is 11.6 Methods for Network Expansion 11.7 Deleting Contacts from a Network 11.8 Deleting Molecules from a Network 11.9 Resetting a Network to Its Starting Point 12 Editing a Structure 12.1 Manually Editing a Structure 12.2 Auto-Editing Options 13 Displaying Additional Information about the Structure 13.1 Additional Data Items Available for Display 13.1.1 Display of Text Information 13.1.2 Chemical Diagram Display 13.1.3 Spreadsheet Display of Atoms and Their Properties 13.1.4 Spreadsheet Display of Bonds and Their Properties 13.1.5 Spreadsheet Display of Contacts and Their Properties 13.1.6 Spreadsheet Display of Centroids and Their Properties 13.1.7 Spreadsheet Display of Planes and Their Properties 13.1.8 Spreadsheet Display of Space Group Symmetry Operators 13.1.9 Spreadsheet Display of Distances, Angles and Torsion Angles 13.2 Controlling which Data Items are Displayed 13.3 Manipulating Spreadsheets 13.4 Saving Spreadsheets 14 Powder Diffraction Patterns 14.1 Displaying and Saving Powder Diffraction Patterns 14.2 Technical Details of the Powder Pattern Simulation 15 Saving Files and Copying to the Clipboard 15.1 Saving Mercury Displays as Images 15.2 Saving Structures in Mercury Format 15.3 Saving Structures in External (3rd Party) Formats 15.4 Copying Images to the Clipboard Appendix A: Glossary and Technical Details Appendix B: Keyboard Shortcuts Appendix C: Tutorials Tutorial 1: Exploring Nonbonded Interactions Tutorial 2: Rationalising Crystal Morphology Tutorial 3: Investigating Pseudosymmetry Tutorial 4: Looking for Possible Missing Water Molecules Tutorial 5: Investigating Polymorphism Tutorial 6: Examining Atomic Displacement Parameters and Displacement Ellipsoids Part 2 同时附上CCDC官方网站提供的该软件使用方法的幻灯片，下载来并打包附在此。我给大家提供个方便，各位可以在这里下载，可以节省时间了。呵呵！希望大家支持！！！ [ Last edited by huyuchem on 2006-3-25 at 17:59 ] |
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3楼2006-03-25 00:39:21
2楼2006-03-25 00:27:59
