This repository houses all the files for our project benchmarking the use of restraints binding free energy calculations with YANK, as detailed in our outline. Here you will find all the files needed to run YANK simulations on host-guest (cyclodextrin-cyclopentanol) and T4 lysozyme (T4 lysozyme L99A-toluene) complexes.
MobleyLab/yank-restraints
Folders and files
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