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                                            Dani

Should have \sum_n W_nk = 1

Downgrading to pymbar version `3.0.3` has fixed this

[WIP] Control where additional nprop steps are added in the lambda protocol

Yes, and then perhaps including some textfile that lists what changes to the alchemical function someone could use to control how much time is spent on the sterics/electrostatics ?

[WIP] Control where additional nprop steps are added in the lambda protocol

ie 40% electrostatics, 60% sterics (Default) Lambda sterics: min(1, (1/0.3)*abs(λ-0.5)) Lambda electrostatics: step(0.2-λ) - 1/0.2*λ*step(0.2-λ) + 1/0.2*(λ-0.8)*step(λ-0.8) 65% electrostatics, 35% sterics Lambda sterics: min(1, (1/0.175)*abs(λ-0.5) Lambda electrostatics: step(0.325-λ) - 1/0.325*λ...