Skip to content
This repository has been archived by the owner on Jan 26, 2022. It is now read-only.

added LigandPMF3D in Extras #431

Open
wants to merge 1 commit into
base: master
Choose a base branch
from
Open

Conversation

mlawrenz
Copy link

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.

Sign up for free to subscribe to this conversation on GitHub. Already have an account? Sign in.
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant