Example illustrating the application of MBAR to compute a 1D PMF from an umbrella sampling simulation.

The data represents an umbrella sampling simulation for the chi torsion of a valine sidechain in lysozyme L99A with benzene bound in the cavity.

REFERENCE

D. L. Mobley, A. P. Graves, J. D. Chodera, A. C. McReynolds, B. K. Shoichet and K. A. Dill, "Predicting absolute ligand binding free energies to a simple model site," Journal of Molecular Biology 371(4):1118-1134 (2007).
http://dx.doi.org/10.1016/j.jmb.2007.06.002

TO USE

Run the included 'umbrella-sampling.py' code.