• License: GPL-3.0-or-later
• Home: https://github.com/fhh2626/BFEE2
• Development: https://github.com/fhh2626/BFEE2/tree/dev
• Documentation: https://github.com/fhh2626/BFEE2
• 36371 total downloads
• Last upload: 11 months and 2 days ago

Description

Binding free energy estimator (BFEE) is a python-based software that automates absolute binding free energy calculations through either the alchemical or geometric route by molecular dynamics simulations.