As per #11 , we need some more advanced parsers for expanded ensemble and other more sophisticated free energy calculations for the GROMACS side of things. @mrshirts and @trje3733 will help with this, though the likely timescale is a couple of months.

Progress could perhaps be made sooner if sample XVG files could be provided. @mrshirts , are you currently doing these calculations or do you know anyone who is, so we could get some samples?