BFEE2 has been released. It supports more force fields and reports more detailed error messages. We suggest to use BFEE2 whenever possible, although the original BFEE will still be maintained.
Automate binding free-energy calculation through the geometric and alchemical routes via NAMD and VMD. The latest version of BFEE is always provided herein.
Reference:
BFEE:
J. Chem. Inf. Model. 2018, 58, 3, 556–560
New collective variables:
J. Chem. Theory Comput. 2017, 13, 11, 5173–5178
The geometric and alchemical routes:
J. Chem. Theory Comput. 2013, 9, 1, 794–802