Various sets of scripts to set up stages of free energy calculations.

directories:

setup-decoupling-hydration-24h/ - latest generation script that just does Wang-Landau of solvation phase for 2 ns to get weight estimates
setup-decoupling-complexes-from-weights/ - latest generation script to set up complexes to do only Wang-Landau for 1 ns, starting from solvation weights

setup-relative/ - set up relative free energy calculations

DEPRECATED

attic/setup-decoupling-hydration/ - set up only decoupling hydration free energy calculations using old Barker method that didn't work