electron density examples


input file for the below example


a shot of the OpenGL gui in action during the process:


To simplify the map (i.e. remove vertices), add the following line to the previous input file before rendering the surface:
set mapthresh 0.5;
(mapthresh was varied from 0.2 (default) to 0.8 in 0.1 (10%) steps to generate the following figure)


For surface rendering, change the following options in the input file:
set linecolour grey 0.6, maptype 1, transparency 0.3;
contour 2fofc at 1.0 covering require in residue 1012, loc A and not $backb;


And POVScript+ 2.0 includes support for a number of vertex coloring operations - for example, the nearest atom can be used to color the vertices:
readmap 2fofc "2fofc_siga.omap" covering in residue 1012 plus 4 using distance;
and use the following to draw the map:
set maptype 1, mapradius 1.5, colourparts off;
contour 2fofc at 1.0 covering require in residue 1012 and not $backb;

input file for the below example


For map clipping (so only the back of the surface is shown):
set mapclip on;
set linecolour grey 0.6, maptype 1, transparency 0.0;
contour 2fofc at 1.0 covering require in residue 1012, loc A and not $backb;


Use marching tetrahedra instead of MC:
set tetra on, mapthresh 0.6;
set linecolour grey 0.6, maptype 0, transparency 0.0;
contour 2fofc at 1.0 covering require in residue 1012, loc A and not $backb;


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