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.
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.