choderalab/yank — pull request #126 by pgrinaway (2014-11-16 22:23:10+00:00)
Title: Added implicit solvent host-guest (cucurbit[7]uril and p-xylene) system

Note that setup.sh has the antechamber command commented out for the host, since it takes a ridiculous amount of time. The host has already been run through antechamber, the output file is receptor.gaff.mol2.