I'm guessing, @dotsdl , that your current GROMACS parsers only handle what I like to think of as "normal" alchemical free energy calculations where one runs simulations at a variety of lambda values (with our without Hamiltonian exchange). Is that correct? Presumably we would want this library to also be able to parse data for more "advanced" types of free energy calculations such as those @mrshirts has worked on, like Wang-Landau sampling and other expanded ensemble techniques which are enabled in GROMACS (e.g. one simulation spanning multiple lambda values).

@mrshirts - is there someone in your group or elsewhere currently working on these techniques in GROMACS who would want to contribute parsers? We had some attempt to parse for this in alchemical-analysis, but since my group doesn't use these at all, maintaining/testing the code was problematic since things would change without us knowing about it.

Alternatively, if there's not someone currently working with these methods in GROMACS we should put this on hold until someone who is wants to contribute and just proceed without expanded ensemble.