Calculation of reference Eww

[vhoer]

In the manuscript (section 3, p 6) I wrote
E_{ww, norm} = \frac{\bar{E}{pot,\ total}}{N{WAT}}
as the formula to calculate the reference Eww.
I now think this is only true for pure water simulations with SHAKE enabled water models, since all terms except for E_elec and E_VdW are then 0 in AMBER, leaving only the non-bonded terms.
This should be
E_{ww, norm} = \frac{\bar{E}{NB,\ total}}{N{WAT}}
to account for other solvents, where we might have to take bonded terms or restraints into consideration as well.
I'll add this when I am at home again, and also probably introduce a changelog compared to the published version.

[vhoer]

And now that I think about it, the main figure prominently featured in the repo uses uv, vv terminology instead of sw, ww - should probably change this as well ;)