For a small molecule I can compute an electrostatic potential-mapped
isosurface like this:
isosurface <name> sasurface 1.4 map color range <min> <max>
'pymol-generated.dx' translucent .2
zoom 40
Once I have the surface, how can I compute the integral of an
arbitrary function of the electrostatic potential on the surface
accessible area? Needless to say, the integral should be independent
of the color range chosen, and of the grid spacing chosen for the .dx
file (as long as the spacing is fine enough).
In particular, the function I would like to integrate is exp(-E_p *
(k_B T) ^ {-1} * alpha), where alpha is a constant charge with unit of
measurement e_c (the elementary positive charge), and E_p is the
electrostatic potential from the .dx file (measured in k_B T / e_c).
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