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.
2.1.12-DOI Nothing different from BFEE 2.1.12. The release is just for a DOI.
2.1.102
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.
2.1.82
The same as BFEE 2.1.8. Only added auto-generation of docs, which should not affect the end-user.
2.1.12
Corrected the range of r when generating Gromacs files
2.1.11
Bug fixes and UI improvement
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.