Recent Releases of bfee2
bfee2 - BFEE 2.5.0
- Enable setting timestep;
- Enable the use of CUDASOAIntegrate;
- Improve IDWS FEP in the alchemical route;
- Other minor bug fixes.
- Python
Published by fhh2626 over 2 years ago
bfee2 - BFEE 2.4.1
Fix a bug due to the compatibility of new version of numpy
- Python
Published by fhh2626 almost 3 years ago
bfee2 - 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
- Python
Published by fhh2626 about 3 years ago
bfee2 - BFEE 2.3.2
- Support GaWTM-eABF
- Use new polar angle CVs by default
- Other minor fixes
- Python
Published by fhh2626 over 3 years ago
bfee2 - BFEE 2.3.1
Implemented the BAR estimator; Supported the OPLS force field; and other minor improvents.
- Python
Published by fhh2626 over 3 years ago
bfee2 - BFEE 2.2.1
Fix a bug that the new script is not generated.
- Python
Published by fhh2626 over 4 years ago
bfee2 - 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.
- Python
Published by fhh2626 over 4 years ago
bfee2 - BFEE 2.1.12-DOI
Nothing different from BFEE 2.1.12. The release is just for a DOI.
- Python
Published by fhh2626 almost 5 years ago
bfee2 - BFEE 2.1.12
Corrected the range of r when generating Gromacs files
- Python
Published by fhh2626 about 5 years ago
bfee2 - BFEE 2.1.10-2
version.py was not updated in the last release. Do not know why.
Implemented new CVs for Euler and spherical angles. Fixed a bug about the beta values in fep_ligandonly.pdb Made restarting simulations easier.
- Python
Published by fhh2626 about 5 years ago
bfee2 - BFEE 2.1.10
Implemented new CVs for Euler and spherical angles. Fixed a bug about the beta values in fep_ligandonly.pdb Made restarting simulations easier.
- Python
Published by fhh2626 about 5 years ago
bfee2 - BFEE 2.1.9
Fix calculation of polar angles of GMX calculations
- Python
Published by fhh2626 about 5 years ago
bfee2 - BFEE 2.1.8-2
The same as BFEE 2.1.8. Only added auto-generation of docs, which should not affect the end-user.
- Python
Published by fhh2626 about 5 years ago
bfee2 - BFEE 2.1.8
Minor update, mainly on auto-neutralization.
- Python
Published by fhh2626 about 5 years ago
bfee2 - BFEE 2.1.7
Minor bug fixes, especially for large systems and non-standard pulling direction.
- Python
Published by fhh2626 about 5 years ago
bfee2 - BFEE 2.1.3
New option to not pin down the protein; accepting .coor file as the structural file; other minor improvement and bug fixes.
- Python
Published by fhh2626 over 5 years ago
bfee2 - BFEE 2.1.2
The first stable and well-tested version.
- Python
Published by fhh2626 over 5 years ago
bfee2 - BFEE 2.1-RC1
Support double-wide simulation in the alchemical route. Minor bug fixes.
- Python
Published by fhh2626 over 5 years ago
bfee2 - BFEE 2.0-RC1
The first release candidate of BFEE 2.0
- Python
Published by fhh2626 over 5 years ago