Visualizing Qnifft Output

Spock

PyMol

 


Spock

To display a PhiMap in Spock

  1. File -> Open -> PDB file -> select the PDB file containing the structure
  2. File -> Open -> PhiMap file -> select the PhiMap file generated by Qnifft
  3. Alter -> Surfaces -> Build molecular surface -> OK
  4. Calculate -> Electrostatics -> Interpolate to atoms/surfaces
  5. Alter -> Spectra -> Set surface spectrum property -> Vertex potential (vp)
  6. Alter -> Spectra -> Color surfaces with spectrum

To display a color key: Display-> Spectra
To adjust the color key: Alter -> Spectra -> Edit surface spectrum

Middle clicking on the surface will display the potential at that point in the text box.

 

PyMol

To display a PhiMap in PyMol:

  1. File -> Open -> select the PDB file containing the structure
  2. File -> Open -> select the PhiMap file generated by Qnifft
  3. Type in the command: ramp_new e_lvl, map, [-20, 0, 20]
    where map is the name of the PhiMap loaded in step 2
  4. Type in the command: set surface_color, e_lvl, pdb
    where pdb is the name of the structure loaded in step 1

 


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Web Master:
Kevin Keating
Last modified:
  03-Apr-2008