Maestro User Manual
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- Bu səhifədəki naviqasiya:
- Contents Schrödinger Software Release 2015-2 xii 10.7 Assigning Bond Orders and Partial Charges
- 10.9 Minimizing Structures
- .......................................................................................................... 285 11.1 Scatter Plots
- 11.2 Plotting Coordinate Scan Results
- ....................................................................................................... 297 12.1 Generating Surfaces
- Contents Maestro 10.2 User Manual xiii
- 12.2 Hydrophobic/philic Surfaces
- 12.3 Importing Surface or Volume Files
- .......................................................................... 317 13.1 Changing and Saving Panel Layout
- 13.4 Customizing Profiles
Contents Schrödinger Software Release 2015-2 xii 10.7 Assigning Bond Orders and Partial Charges ................................................. 278 10.8 Ligand Filtering .................................................................................................... 279 10.8.1 Selecting a Structure Source ........................................................................ 280 10.8.2 Defining the Matching Method ...................................................................... 281 10.8.3 Defining Matching Criteria ............................................................................ 281 10.8.4 Defining New Matching Patterns................................................................... 282 10.8.5 Eliminating Duplicate Ligands....................................................................... 283 10.9 Minimizing Structures ........................................................................................ 284 10.10 Visualization Tools ............................................................................................ 284 Chapter 11: Plotting
.......................................................................................................... 285 11.1 Scatter Plots ......................................................................................................... 285 11.1.1 Managing Plots ............................................................................................. 285 11.1.2 Creating Plots .............................................................................................. 286 11.1.3 Changing Plot Settings ................................................................................. 287 11.1.3.1 Changing the Plotted Properties ......................................................... 287 11.1.3.2 Changing the Plot Symbols and Lines ................................................. 288 11.1.3.3 Changing the Axis and Color Scale Settings ........................................ 288 11.1.3.4 Changing the Plot Shape and Area ..................................................... 290 11.1.3.5 Adding a Title and a Legend ............................................................... 290 11.1.3.6 Labeling Plot Points ........................................................................... 290 11.1.4 Changing the View of a Plot.......................................................................... 291 11.1.5 Interacting with the Project Table .................................................................. 291 11.1.6 Saving Plot Images ....................................................................................... 292 11.2 Plotting Coordinate Scan Results .................................................................... 292 11.2.1 General Features of Coordinate Scan Plot Panels ....................................... 293 11.2.2 The Plot of One-Coordinate Scan Panel....................................................... 294 11.2.3 The Plot of Two-Coordinate Scan Panel ....................................................... 296 Chapter 12: Surfaces
....................................................................................................... 297 12.1 Generating Surfaces ........................................................................................... 297 12.1.1 Surface Generation Controls......................................................................... 297 Contents Maestro 10.2 User Manual xiii 12.1.2
Molecular Surfaces ....................................................................................... 299 12.1.3
Extended Radius Surfaces............................................................................ 300 12.1.4
Van der Waals Surfaces................................................................................ 301 12.1.5
Electrostatic Potential Surfaces .................................................................... 301 12.2 Hydrophobic/philic Surfaces ............................................................................. 302 12.2.1 Background ................................................................................................... 303 12.2.2 Mapping Algorithm ........................................................................................ 304 12.2.3 Specifying a Structure to Be Mapped ........................................................... 305 12.2.4 Defining the Mapping Box ............................................................................. 305 12.2.5 Running the Job............................................................................................ 306 12.2.6 Viewing the Surface ...................................................................................... 306 12.3 Importing Surface or Volume Files .................................................................. 306 12.4 The Manage Surfaces Panel .............................................................................. 307 12.4.1 Importing, Modifying, and Deleting Surfaces ................................................ 309 12.4.2 Changing the Appearance of the Surface .................................................... 310 12.4.2.1 Style and Transparency ..................................................................... 311 12.4.2.2 Color Scheme .................................................................................... 312 12.4.2.3 Depth Perception ............................................................................... 313 12.4.3
Displaying Volumes....................................................................................... 313 12.4.4
Exporting Surfaces........................................................................................ 315 Chapter 13: Customizing Maestro
................................................................. 317 13.2 Customizing the Menus and Keyboard Shortcuts ........................................ 318 13.3 Customizing Mouse Actions ............................................................................. 321 13.4 Customizing Profiles .......................................................................................... 323 13.5 Customization by Editing Resource Files ...................................................... 324 13.5.1 Visual Style Resources ................................................................................. 325 13.5.2 Color Definitions............................................................................................ 325 13.5.3 Color Schemes ............................................................................................. 326 13.5.3.1 The scheme.res File ........................................................................... 326 13.5.3.2 Color Scheme Files ............................................................................ 326 Yüklə 8,42 Mb. Dostları ilə paylaş:
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