Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Funnel ABF and Funnel Metadynamics #302

Draft
wants to merge 17 commits into
base: main
Choose a base branch
from

Conversation

gustavor101
Copy link
Collaborator

Implementation of Funnel Metadynamics (https://doi.org/10.1073/pnas.1303186110) and the Funnel ABF version following the ABF implementation of PMFLib - A Toolkit for Free Energy Calculations (https://pmflib.ncbr.muni.cz/).

Add the funnel Metadynamics and Funnel ABF along with the restraint function
Add the funnel collective variable
Add the loggers for the funnel methods
add funnel_cv in the list of collective variables
Add funnel examples
Copy link

trunk-io bot commented Feb 14, 2024

Merging to main in this repository is managed by Trunk.

  • To merge this pull request, check the box to the left or comment /trunk merge below.

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

Successfully merging this pull request may close these issues.

2 participants