| THE GRASP MANUAL ---------------- GRASP: Graphical Representation and Analysis of Surface Properties Introduction: Why Grasp became what it is (pgs 1-4) Features: What Grasp can do and what it cannot do (pgs 5-17) Color Coding Surfaces Electrostatics Distance Calculations Maps Atoms Bonds Contours Colors Subsetting Simple Property Mathematics Objects Matrix Representations Stereo / Split Screen Operations Basic operations: Getting Started (pgs 18-21) Environment Variables Paths Data Files The Control Keys: Selective Short Cuts (pgs 22-27) The Grasp A-Z. The Command Line: Inquiring by property (pgs 28-38) Coloring Objects Mapping Atoms Colors to the Surface Undo and Restore Coloring Precise Translations and Rotations Listing Atom Properties Changing Atom and Surface Information Fields for Mouse Picking Altering Radii and Charges Specific Grasp Syntax for Negation, Concatenation and Projection General Grasp Subsetting Syntax: Atoms Surfaces Bonds Backbone Boxes Matrix Strands The Menus: Doing everything else (pgs 39-67) Display (or not) Structures in a Particular Form. Build and/or Calculate Structures and Structural Properties. Mouse Functions, (and how to alter them). Read and Write Grasp data files. Formal Subset Operations. Other Programs, i.e. Superimpose. Setting Internal Parameters. Miscellaneous, Help and Quit. Worked Examples (pgs 68-73) Getting a molecular surface color coded by electrostatic potential. Displaying surface potential and surface curvature side by side. Surfacing two interacting parts of a molecule and selecting an interface. Calculate the occluded accessible surface area between these parts. Reading in atomic B-values from a PDB file, displaying them on the surface. Calculating and displaying the effective dielectric from a single charge site. Calculating average surface areas per hydrophobic and hydrophilic residue. Finding and displaying all residues within 3 Angstroms of an active site. Finding the common volume between two superimposed molecules. Forming a six helix bundle from a single helix and surfacing the result. Future Developments (pgs 74-82) General Improvements Specific Projects: Intelligent DelPhi Secondary Structure Display Docking with Realistic Energies Appendices A, B and C (pgs 83-89) Appendix A: File Formats Appendix B: .init_grasp commands Appendix C: Grasp data files Addenda (pgs 90-92) References (pg 93) |
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