SimTk/msmbuilder — pull request #431 by mlawrenz (2014-07-29 00:55:55+00:00)
Title: added LigandPMF3D in Extras

Added a package in Extras for mapping MSM populations to a 3-D free energy PMF that can be viewed in OpenDX format in VMD. Also can estimate free energy differences along the COM distance between a ligand and protein (~binding free energy). Depends on MDTraj. Uses setuptools.