Correct Eww_ref calculation #82
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The previous approach (E_pot / Nwat from the simulation) was only correct for water models in AMBER and only when using GIST PME.
Now, the calculation instead uses E_NB, which I define as the average inter-molecular energy.
Additionally, a GIST based approach is introduced, i.e. run a GIST calculation for the reference simulation and average over all non-border voxels.