I would like to know, how works the key value: atompot.
For me, to obtain electrostatics potential of a specific atom, you need to take all grid position around this atom.
Then doing a average with these electrostatics potentials and you obtain electrostatics potential value for a specific atom.
I assume that you define electrostatic potential of specific atom, you consider vdw radius of this atom and also the probe radius using for electrostatics calculation.
Marc Guéroult, PhD student.
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