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Chapter 4 – Electrostatic Potentials

Default color scale

Spartan02 uses color to show the value of the potential at different points on the map. Each potential corresponds to a unique color, and you “read” a map by noticing where different colors appear.

Spartan02 can select colors automatically or it can select colors according to instructions that you give it (see below). When Spartan02 is allowed to select colors automatically, it is uses a default color scale to equate different potentials with different colors.

First, the program surveys all of the potentials on the map, and finds the most negative and most positive potentials. These regions are colored red and dark blue, respectively. Intermediate potentials are then assigned colors according to the standard color spectrum:

red (most negative) < yellow < green < light blue
< dark blue (most positive)

To make these color relationships clearer, consider the potential map of water that was depicted in the previous figure. The potentials on this map range from -46 to +48 kcal/mol. The red region near oxygen shows the location of the most negative potential, -46 kcal/mol (this region attracts the +1 probe). The dark blue regions near the hydrogens show the locations of the most positive potential, +48 kcal/mol (these regions repel the +1 probe).

The green region shows the location of the mean potential, the average of the two extremes. On this map, the mean potential is +1 kcal/mol. The yellow region and light blue regions show the locations of potentials halfway between the mean (green) and extremes (red and dark blue). On this map, yellow corresponds to -22 kcal/mol and light blue corresponds to +24 kcal/mol.

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