BFEE 2.5.0

• Enable setting timestep;
• Enable the use of CUDASOAIntegrate;
• Improve IDWS FEP in the alchemical route;
• Other minor bug fixes.

BFEE 2.4.1

Fix a bug due to the compatibility of new version of numpy

BFEE 2.4.0

• Support rigid ligand for both the geometrical and alchemical route (by uncheck consider RMSD CV)
• Faster BAR Implementation
• Other minor fixes

BFEE 2.3.2

• Support GaWTM-eABF
• Use new polar angle CVs by default
• Other minor fixes

BFEE 2.3.1

Implemented the BAR estimator;
Supported the OPLS force field;
and other minor improvents.

BFEE 2.3.0

New gmx interface

BFEE 2.2.1

Fix a bug that the new script is not generated.

BFEE 2.2.0

Quick-plot can now show the overlap between the forward and backward simulations.
For suboptimal initial structures, a script is now generated to update the reference based on the equilibration (step 0).
Other minor bugfixes.

BFEE 2.1.12-DOI

Nothing different from BFEE 2.1.12. The release is just for a DOI.

BFEE 2.1.12

Corrected the range of r when generating Gromacs files