I generally sit down at an SGI, start GRASP, generate 3 surfaces (electrostatic, hydrophobic, and surface curvature), write them out, and do the rest in Povscript+.
Here is what I do while working in Grasp.
Build the surface and electrostatic potential.
On our system this is a macro (Alt-s).
This is the macro.
Macro Name: Surf_Charge_PB_Interpolate
Define: Alt S
menu :GRASP | Build
menu :This Structure.. | Molecular Surface
menu :Which Atoms | All Atoms
menu :GRASP | Read
menu :Read Submenu | Radius/Charge File (+Assign)
menu :Charge and Size File List | full.crg
menu :GRASP | Calculate
menu :Calculate Submenu | New Potential Map
menu :GRASP | Calculate
menu :Calculate Submenu | Pot. via Map at Surfaces/Atoms
menu :Which Atoms | All Atoms
menu :What Surface | All Surfaces
Macro End
Then do the following to add curvature and hydrophobicity:
Calculate>Surface Curvature (+Display)>All Surfaces>All Atoms
Calculate>Area of a Surface/Molecule>Molecule>Accessible Area>All Atoms
Calculate>Simple Property Math>Atom Properties>Enter String>r=hyd>
Op(Array)=Scalar>Sum of Values > Accessible area
Calculate>Simple Property Math>Atom Properties>Enter String>r=pol>
Op(Array)=Scalar>Sum of Values > Accessible area
Calculate>Simple Property Math>Map Atom Value to Surface>All Surfaces>
All Atoms > Accessible area > general property 1
Write>Grasp Surface File>Let me enter it>Absolute Centering: All surfaces
The povscript part is almost trivial
plot
window 45;
slab 70;
background white;
read mol "pdz1.pdb";
readsurf id1 "pdz1.srf" potential;
transform atom *
by centre position atom *
by rotation and translations
;
set maptype 1;
set surfrange -10 0 10;
set mapramp from red to blue through white;
drawsurf id1;
end_plot
For hydrophobicity, use readsurf property1.
For curvature, use readsurf curvature (duh)
find good views with OpenGL mode
povscript -gl -in grasp.povs
Images